Execution on n0205.lr6

----------------------------------------------------------------------
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).

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

Starting at 2022-01-14  17:34:46.939 (GMT -0800)
Using    20 processors
Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3

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


+ Start of Input Records
#
# input file for test21
#
# electron scattering from C60
#
LMax   25
EMax   50.0
EngForm
  0 0
FegeEng 7.6      # IP
VCorr 'PZ'
LMaxK   6
ScatContSym 'AG'
#
Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test21.g03' 'gaussian'
GetBlms
ExpOrb
GetPot
Scat 1.0
+ End of input reached
+ Data Record LMax - 25
+ Data Record EMax - 50.0
+ Data Record EngForm - 0 0
+ Data Record FegeEng - 7.6
+ Data Record VCorr - 'PZ'
+ Data Record LMaxK - 6
+ Data Record ScatContSym - 'AG'

+ Command Convert
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test21.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/3-21G 6D 10F SCF=TIGHT GFINPUT PUNCH=MO
CardFlag =    T
Normal Mode flag =    F
Selecting orbitals
from     1  to   180  number already selected     0
Number of orbitals selected is   180
Highest orbital read in is =  180
Time Now =         0.0417  Delta time =         0.0417 End GaussianCnv

Atoms found   60  Coordinates in Angstroms
Z =  6 ZS =  6 r =   0.0000000000   0.6955000000   3.4795800000
Z =  6 ZS =  6 r =   0.0000000000  -0.6955000000   3.4795800000
Z =  6 ZS =  6 r =  -1.1771200000   1.4230000000   3.0299600000
Z =  6 ZS =  6 r =  -1.1771200000  -1.4230000000   3.0299600000
Z =  6 ZS =  6 r =   1.1771200000   1.4230000000   3.0299600000
Z =  6 ZS =  6 r =   1.1771200000  -1.4230000000   3.0299600000
Z =  6 ZS =  6 r =  -2.3024600000   0.7275000000   2.6001200000
Z =  6 ZS =  6 r =  -2.3024600000  -0.7275000000   2.6001200000
Z =  6 ZS =  6 r =   2.3024600000   0.7275000000   2.6001200000
Z =  6 ZS =  6 r =   2.3024600000  -0.7275000000   2.6001200000
Z =  6 ZS =  6 r =  -0.7275000000   2.6001200000   2.3024600000
Z =  6 ZS =  6 r =  -0.7275000000  -2.6001200000   2.3024600000
Z =  6 ZS =  6 r =   0.7275000000   2.6001200000   2.3024600000
Z =  6 ZS =  6 r =   0.7275000000  -2.6001200000   2.3024600000
Z =  6 ZS =  6 r =  -3.0299600000   1.1771200000   1.4230000000
Z =  6 ZS =  6 r =  -3.0299600000  -1.1771200000   1.4230000000
Z =  6 ZS =  6 r =   3.0299600000   1.1771200000   1.4230000000
Z =  6 ZS =  6 r =   3.0299600000  -1.1771200000   1.4230000000
Z =  6 ZS =  6 r =   1.4230000000   3.0299600000   1.1771200000
Z =  6 ZS =  6 r =  -1.4230000000   3.0299600000   1.1771200000
Z =  6 ZS =  6 r =  -1.4230000000  -3.0299600000   1.1771200000
Z =  6 ZS =  6 r =   1.4230000000  -3.0299600000   1.1771200000
Z =  6 ZS =  6 r =  -2.6001200000   2.3024600000   0.7275000000
Z =  6 ZS =  6 r =  -2.6001200000  -2.3024600000   0.7275000000
Z =  6 ZS =  6 r =   2.6001200000   2.3024600000   0.7275000000
Z =  6 ZS =  6 r =   2.6001200000  -2.3024600000   0.7275000000
Z =  6 ZS =  6 r =  -3.4795800000   0.0000000000   0.6955000000
Z =  6 ZS =  6 r =   3.4795800000   0.0000000000   0.6955000000
Z =  6 ZS =  6 r =  -0.6955000000   3.4795800000   0.0000000000
Z =  6 ZS =  6 r =  -0.6955000000  -3.4795800000   0.0000000000
Z =  6 ZS =  6 r =   0.6955000000   3.4795800000   0.0000000000
Z =  6 ZS =  6 r =   0.6955000000  -3.4795800000   0.0000000000
Z =  6 ZS =  6 r =  -3.4795800000   0.0000000000  -0.6955000000
Z =  6 ZS =  6 r =   3.4795800000   0.0000000000  -0.6955000000
Z =  6 ZS =  6 r =  -2.6001200000   2.3024600000  -0.7275000000
Z =  6 ZS =  6 r =  -2.6001200000  -2.3024600000  -0.7275000000
Z =  6 ZS =  6 r =   2.6001200000   2.3024600000  -0.7275000000
Z =  6 ZS =  6 r =   2.6001200000  -2.3024600000  -0.7275000000
Z =  6 ZS =  6 r =  -1.4230000000   3.0299600000  -1.1771200000
Z =  6 ZS =  6 r =  -1.4230000000  -3.0299600000  -1.1771200000
Z =  6 ZS =  6 r =   1.4230000000   3.0299600000  -1.1771200000
Z =  6 ZS =  6 r =   1.4230000000  -3.0299600000  -1.1771200000
Z =  6 ZS =  6 r =  -3.0299600000   1.1771200000  -1.4230000000
Z =  6 ZS =  6 r =  -3.0299600000  -1.1771200000  -1.4230000000
Z =  6 ZS =  6 r =   3.0299600000   1.1771200000  -1.4230000000
Z =  6 ZS =  6 r =   3.0299600000  -1.1771200000  -1.4230000000
Z =  6 ZS =  6 r =  -0.7275000000   2.6001200000  -2.3024600000
Z =  6 ZS =  6 r =  -0.7275000000  -2.6001200000  -2.3024600000
Z =  6 ZS =  6 r =   0.7275000000   2.6001200000  -2.3024600000
Z =  6 ZS =  6 r =   0.7275000000  -2.6001200000  -2.3024600000
Z =  6 ZS =  6 r =  -2.3024600000   0.7275000000  -2.6001200000
Z =  6 ZS =  6 r =  -2.3024600000  -0.7275000000  -2.6001200000
Z =  6 ZS =  6 r =   2.3024600000   0.7275000000  -2.6001200000
Z =  6 ZS =  6 r =   2.3024600000  -0.7275000000  -2.6001200000
Z =  6 ZS =  6 r =  -1.1771200000   1.4230000000  -3.0299600000
Z =  6 ZS =  6 r =  -1.1771200000  -1.4230000000  -3.0299600000
Z =  6 ZS =  6 r =   1.1771200000   1.4230000000  -3.0299600000
Z =  6 ZS =  6 r =   1.1771200000  -1.4230000000  -3.0299600000
Z =  6 ZS =  6 r =   0.0000000000   0.6955000000  -3.4795800000
Z =  6 ZS =  6 r =   0.0000000000  -0.6955000000  -3.4795800000
Maximum distance from expansion center is    3.5484084201

+ Command GetBlms
+

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

Found point group  Ih
Reduce angular grid using nthd =  2  nphid =  4
Found point group for abelian subgroup D2h
Time Now =         0.3303  Delta time =         0.2886 End GetPGroup
List of unique axes
  N  Vector                      Z   R
  1  0.00000  0.00000  1.00000
  2  0.00000  0.19600  0.98060   6  3.54841   6  3.54841
  3  0.00000 -0.19600  0.98060   6  3.54841   6  3.54841
  4 -0.33173  0.40102  0.85389   6  3.54841   6  3.54841
  5 -0.33173 -0.40102  0.85389   6  3.54841   6  3.54841
  6  0.33173  0.40102  0.85389   6  3.54841   6  3.54841
  7  0.33173 -0.40102  0.85389   6  3.54841   6  3.54841
  8 -0.64887  0.20502  0.73276   6  3.54841   6  3.54841
  9 -0.64887 -0.20502  0.73276   6  3.54841   6  3.54841
 10  0.64887  0.20502  0.73276   6  3.54841   6  3.54841
 11  0.64887 -0.20502  0.73276   6  3.54841   6  3.54841
 12 -0.20502  0.73276  0.64887   6  3.54841   6  3.54841
 13 -0.20502 -0.73276  0.64887   6  3.54841   6  3.54841
 14  0.20502  0.73276  0.64887   6  3.54841   6  3.54841
 15  0.20502 -0.73276  0.64887   6  3.54841   6  3.54841
 16 -0.85389  0.33173  0.40102   6  3.54841   6  3.54841
 17 -0.85389 -0.33173  0.40102   6  3.54841   6  3.54841
 18  0.85389  0.33173  0.40102   6  3.54841   6  3.54841
 19  0.85389 -0.33173  0.40102   6  3.54841   6  3.54841
 20  0.40102  0.85389  0.33173   6  3.54841   6  3.54841
 21 -0.40102  0.85389  0.33173   6  3.54841   6  3.54841
 22 -0.40102 -0.85389  0.33173   6  3.54841   6  3.54841
 23  0.40102 -0.85389  0.33173   6  3.54841   6  3.54841
 24 -0.73276  0.64887  0.20502   6  3.54841   6  3.54841
 25 -0.73276 -0.64887  0.20502   6  3.54841   6  3.54841
 26  0.73276  0.64887  0.20502   6  3.54841   6  3.54841
 27  0.73276 -0.64887  0.20502   6  3.54841   6  3.54841
 28 -0.98060  0.00000  0.19600   6  3.54841   6  3.54841
 29  0.98060  0.00000  0.19600   6  3.54841   6  3.54841
 30 -0.19600  0.98060  0.00000   6  3.54841   6  3.54841
 31 -0.19600 -0.98060  0.00000   6  3.54841   6  3.54841
List of corresponding x axes
  N  Vector
  1  1.00000  0.00000  0.00000
  2  1.00000  0.00000  0.00000
  3  1.00000  0.00000  0.00000
  4  0.94337  0.14102  0.30027
  5  0.94337 -0.14102  0.30027
  6  0.94337 -0.14102 -0.30027
  7  0.94337  0.14102 -0.30027
  8  0.76090  0.17484  0.62487
  9  0.76090 -0.17484  0.62487
 10  0.76090 -0.17484 -0.62487
 11  0.76090  0.17484 -0.62487
 12  0.97876  0.15349  0.13592
 13  0.97876 -0.15349  0.13592
 14  0.97876 -0.15349 -0.13592
 15  0.97876  0.15349 -0.13592
 16  0.52045  0.54427  0.65796
 17  0.52045 -0.54427  0.65796
 18  0.52045 -0.54427 -0.65796
 19  0.52045  0.54427 -0.65796
 20  0.91607 -0.37381 -0.14522
 21  0.91607  0.37381  0.14522
 22  0.91607 -0.37381  0.14522
 23  0.91607  0.37381 -0.14522
 24  0.68049  0.69871  0.22077
 25  0.68049 -0.69871  0.22077
 26  0.68049 -0.69871 -0.22077
 27  0.68049  0.69871 -0.22077
 28  0.19600  0.00000  0.98060
 29  0.19600  0.00000 -0.98060
 30  0.98060  0.19600  0.00000
 31  0.98060 -0.19600  0.00000
Computed default value of LMaxA =   22
Determining angular grid in GetAxMax  LMax =   25  LMaxA =   22  LMaxAb =   50
MMax =    3  MMaxAbFlag =    1
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
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
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
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
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
For axis     6  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
For axis     7  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
For axis     8  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
For axis     9  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
For axis    10  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
For axis    11  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
For axis    12  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
For axis    13  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
For axis    14  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
For axis    15  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
For axis    16  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
For axis    17  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
For axis    18  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
For axis    19  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
For axis    20  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
For axis    21  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
For axis    22  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
For axis    23  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
For axis    24  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
For axis    25  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
For axis    26  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
For axis    27  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
For axis    28  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
For axis    29  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
For axis    30  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
For axis    31  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
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  45  46  47  48  49  50
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  -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  -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  -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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     6  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     7  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     8  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     9  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    10  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    11  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    12  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    13  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    14  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    15  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    16  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    17  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    18  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    19  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    20  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    21  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    22  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    23  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    24  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    25  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    26  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    27  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    28  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    29  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    30  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  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    31  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  -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 Ih
LMax    25
 The dimension of each irreducable representation is
    AG    (  1)    T1G   (  3)    T2G   (  3)    GG    (  4)    HG    (  5)
    AU    (  1)    T1U   (  3)    T2U   (  3)    GU    (  4)    HU    (  5)
 Number of symmetry operations in the abelian subgroup (excluding E) =    7
 The operations are -
    18    29    30     2     5     4     3
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AG        1         1          9       1  1  1  1  1  1  1
 T1G       1         2         13      -1 -1  1  1 -1 -1  1
 T1G       2         3         13      -1  1 -1  1 -1  1 -1
 T1G       3         4         13       1 -1 -1  1  1 -1 -1
 T2G       1         5         13      -1 -1  1  1 -1 -1  1
 T2G       2         6         13      -1  1 -1  1 -1  1 -1
 T2G       3         7         13       1 -1 -1  1  1 -1 -1
 GG        1         8         22      -1 -1  1  1 -1 -1  1
 GG        2         9         22      -1  1 -1  1 -1  1 -1
 GG        3        10         22       1 -1 -1  1  1 -1 -1
 GG        4        11         22       1  1  1  1  1  1  1
 HG        1        12         30      -1 -1  1  1 -1 -1  1
 HG        2        13         30      -1  1 -1  1 -1  1 -1
 HG        3        14         30       1 -1 -1  1  1 -1 -1
 HG        4        15         30       1  1  1  1  1  1  1
 HG        5        16         30       1  1  1  1  1  1  1
 AU        1        17          3       1  1  1 -1 -1 -1 -1
 T1U       1        18         21      -1 -1  1 -1  1  1 -1
 T1U       2        19         21      -1  1 -1 -1  1 -1  1
 T1U       3        20         21       1 -1 -1 -1 -1  1  1
 T2U       1        21         21      -1 -1  1 -1  1  1 -1
 T2U       2        22         21      -1  1 -1 -1  1 -1  1
 T2U       3        23         21       1 -1 -1 -1 -1  1  1
 GU        1        24         23      -1 -1  1 -1  1  1 -1
 GU        2        25         23      -1  1 -1 -1  1 -1  1
 GU        3        26         23       1 -1 -1 -1 -1  1  1
 GU        4        27         23       1  1  1 -1 -1 -1 -1
 HU        1        28         26      -1 -1  1 -1  1  1 -1
 HU        2        29         26      -1  1 -1 -1  1 -1  1
 HU        3        30         26       1 -1 -1 -1 -1  1  1
 HU        4        31         26       1  1  1 -1 -1 -1 -1
 HU        5        32         26       1  1  1 -1 -1 -1 -1
Time Now =         6.5057  Delta time =         6.1754 End SymGen
Number of partial waves for each l in the full symmetry up to LMaxA
AG    1    0(   1)    1(   1)    2(   1)    3(   1)    4(   1)    5(   1)    6(   2)    7(   2)    8(   2)    9(   2)
          10(   3)   11(   3)   12(   4)   13(   4)   14(   4)   15(   4)   16(   5)   17(   5)   18(   6)   19(   6)
          20(   7)   21(   7)   22(   8)
T1G   1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   1)    7(   1)    8(   1)    9(   1)
          10(   2)   11(   2)   12(   3)   13(   3)   14(   4)   15(   4)   16(   6)   17(   6)   18(   7)   19(   7)
          20(   9)   21(   9)   22(  11)
T1G   2    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   1)    7(   1)    8(   1)    9(   1)
          10(   2)   11(   2)   12(   3)   13(   3)   14(   4)   15(   4)   16(   6)   17(   6)   18(   7)   19(   7)
          20(   9)   21(   9)   22(  11)
T1G   3    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   1)    7(   1)    8(   1)    9(   1)
          10(   2)   11(   2)   12(   3)   13(   3)   14(   4)   15(   4)   16(   6)   17(   6)   18(   7)   19(   7)
          20(   9)   21(   9)   22(  11)
T2G   1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   0)    7(   0)    8(   1)    9(   1)
          10(   2)   11(   2)   12(   3)   13(   3)   14(   4)   15(   4)   16(   5)   17(   5)   18(   7)   19(   7)
          20(   9)   21(   9)   22(  11)
T2G   2    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   0)    7(   0)    8(   1)    9(   1)
          10(   2)   11(   2)   12(   3)   13(   3)   14(   4)   15(   4)   16(   5)   17(   5)   18(   7)   19(   7)
          20(   9)   21(   9)   22(  11)
T2G   3    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   0)    7(   0)    8(   1)    9(   1)
          10(   2)   11(   2)   12(   3)   13(   3)   14(   4)   15(   4)   16(   5)   17(   5)   18(   7)   19(   7)
          20(   9)   21(   9)   22(  11)
GG    1    0(   0)    1(   0)    2(   0)    3(   0)    4(   1)    5(   1)    6(   2)    7(   2)    8(   3)    9(   3)
          10(   4)   11(   4)   12(   6)   13(   6)   14(   8)   15(   8)   16(  10)   17(  10)   18(  13)   19(  13)
          20(  15)   21(  15)   22(  18)
GG    2    0(   0)    1(   0)    2(   0)    3(   0)    4(   1)    5(   1)    6(   2)    7(   2)    8(   3)    9(   3)
          10(   4)   11(   4)   12(   6)   13(   6)   14(   8)   15(   8)   16(  10)   17(  10)   18(  13)   19(  13)
          20(  15)   21(  15)   22(  18)
GG    3    0(   0)    1(   0)    2(   0)    3(   0)    4(   1)    5(   1)    6(   2)    7(   2)    8(   3)    9(   3)
          10(   4)   11(   4)   12(   6)   13(   6)   14(   8)   15(   8)   16(  10)   17(  10)   18(  13)   19(  13)
          20(  15)   21(  15)   22(  18)
GG    4    0(   0)    1(   0)    2(   0)    3(   0)    4(   1)    5(   1)    6(   2)    7(   2)    8(   3)    9(   3)
          10(   4)   11(   4)   12(   6)   13(   6)   14(   8)   15(   8)   16(  10)   17(  10)   18(  13)   19(  13)
          20(  15)   21(  15)   22(  18)
HG    1    0(   0)    1(   0)    2(   1)    3(   1)    4(   2)    5(   2)    6(   3)    7(   3)    8(   5)    9(   5)
          10(   7)   11(   7)   12(   9)   13(   9)   14(  12)   15(  12)   16(  15)   17(  15)   18(  18)   19(  18)
          20(  22)   21(  22)   22(  26)
HG    2    0(   0)    1(   0)    2(   1)    3(   1)    4(   2)    5(   2)    6(   3)    7(   3)    8(   5)    9(   5)
          10(   7)   11(   7)   12(   9)   13(   9)   14(  12)   15(  12)   16(  15)   17(  15)   18(  18)   19(  18)
          20(  22)   21(  22)   22(  26)
HG    3    0(   0)    1(   0)    2(   1)    3(   1)    4(   2)    5(   2)    6(   3)    7(   3)    8(   5)    9(   5)
          10(   7)   11(   7)   12(   9)   13(   9)   14(  12)   15(  12)   16(  15)   17(  15)   18(  18)   19(  18)
          20(  22)   21(  22)   22(  26)
HG    4    0(   0)    1(   0)    2(   1)    3(   1)    4(   2)    5(   2)    6(   3)    7(   3)    8(   5)    9(   5)
          10(   7)   11(   7)   12(   9)   13(   9)   14(  12)   15(  12)   16(  15)   17(  15)   18(  18)   19(  18)
          20(  22)   21(  22)   22(  26)
HG    5    0(   0)    1(   0)    2(   1)    3(   1)    4(   2)    5(   2)    6(   3)    7(   3)    8(   5)    9(   5)
          10(   7)   11(   7)   12(   9)   13(   9)   14(  12)   15(  12)   16(  15)   17(  15)   18(  18)   19(  18)
          20(  22)   21(  22)   22(  26)
AU    1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   0)    7(   0)    8(   0)    9(   0)
          10(   0)   11(   0)   12(   0)   13(   0)   14(   0)   15(   1)   16(   1)   17(   1)   18(   1)   19(   1)
          20(   1)   21(   2)   22(   2)
T1U   1    0(   0)    1(   1)    2(   1)    3(   1)    4(   1)    5(   2)    6(   2)    7(   3)    8(   3)    9(   4)
          10(   4)   11(   6)   12(   6)   13(   7)   14(   7)   15(   9)   16(   9)   17(  11)   18(  11)   19(  13)
          20(  13)   21(  16)   22(  16)
T1U   2    0(   0)    1(   1)    2(   1)    3(   1)    4(   1)    5(   2)    6(   2)    7(   3)    8(   3)    9(   4)
          10(   4)   11(   6)   12(   6)   13(   7)   14(   7)   15(   9)   16(   9)   17(  11)   18(  11)   19(  13)
          20(  13)   21(  16)   22(  16)
T1U   3    0(   0)    1(   1)    2(   1)    3(   1)    4(   1)    5(   2)    6(   2)    7(   3)    8(   3)    9(   4)
          10(   4)   11(   6)   12(   6)   13(   7)   14(   7)   15(   9)   16(   9)   17(  11)   18(  11)   19(  13)
          20(  13)   21(  16)   22(  16)
T2U   1    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   2)    6(   2)    7(   3)    8(   3)    9(   4)
          10(   4)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  11)   18(  11)   19(  13)
          20(  13)   21(  15)   22(  15)
T2U   2    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   2)    6(   2)    7(   3)    8(   3)    9(   4)
          10(   4)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  11)   18(  11)   19(  13)
          20(  13)   21(  15)   22(  15)
T2U   3    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   2)    6(   2)    7(   3)    8(   3)    9(   4)
          10(   4)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  11)   18(  11)   19(  13)
          20(  13)   21(  15)   22(  15)
GU    1    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   1)    6(   1)    7(   2)    8(   2)    9(   4)
          10(   4)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  11)   18(  11)   19(  14)
          20(  14)   21(  17)   22(  17)
GU    2    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   1)    6(   1)    7(   2)    8(   2)    9(   4)
          10(   4)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  11)   18(  11)   19(  14)
          20(  14)   21(  17)   22(  17)
GU    3    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   1)    6(   1)    7(   2)    8(   2)    9(   4)
          10(   4)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  11)   18(  11)   19(  14)
          20(  14)   21(  17)   22(  17)
GU    4    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   1)    6(   1)    7(   2)    8(   2)    9(   4)
          10(   4)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  11)   18(  11)   19(  14)
          20(  14)   21(  17)   22(  17)
HU    1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   1)    6(   1)    7(   2)    8(   2)    9(   3)
          10(   3)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  12)   18(  12)   19(  15)
          20(  15)   21(  18)   22(  18)
HU    2    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   1)    6(   1)    7(   2)    8(   2)    9(   3)
          10(   3)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  12)   18(  12)   19(  15)
          20(  15)   21(  18)   22(  18)
HU    3    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   1)    6(   1)    7(   2)    8(   2)    9(   3)
          10(   3)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  12)   18(  12)   19(  15)
          20(  15)   21(  18)   22(  18)
HU    4    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   1)    6(   1)    7(   2)    8(   2)    9(   3)
          10(   3)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  12)   18(  12)   19(  15)
          20(  15)   21(  18)   22(  18)
HU    5    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   1)    6(   1)    7(   2)    8(   2)    9(   3)
          10(   3)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  12)   18(  12)   19(  15)
          20(  15)   21(  18)   22(  18)

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

Point group is D2h
LMax    50
 The dimension of each irreducable representation is
    AG    (  1)    B1G   (  1)    B2G   (  1)    B3G   (  1)    AU    (  1)
    B1U   (  1)    B2U   (  1)    B3U   (  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      -0.000000       1.000000      -0.000000 ang =  1  2 type = 2 axis = 2
  4       1.000000       0.000000      -0.000000 ang =  1  2 type = 2 axis = 1
  5       0.000000       0.000000       1.000000 ang =  1  2 type = 3 axis = 3
  6       0.000000       0.000000       1.000000 ang =  0  1 type = 1 axis = 3
  7      -0.000000       1.000000      -0.000000 ang =  0  1 type = 1 axis = 2
  8       1.000000       0.000000      -0.000000 ang =  0  1 type = 1 axis = 1
irep =    1  sym =AG    1  eigs =   1   1   1   1   1   1   1   1
irep =    2  sym =B1G   1  eigs =   1   1  -1  -1   1   1  -1  -1
irep =    3  sym =B2G   1  eigs =   1  -1   1  -1   1  -1   1  -1
irep =    4  sym =B3G   1  eigs =   1  -1  -1   1   1  -1  -1   1
irep =    5  sym =AU    1  eigs =   1   1   1   1  -1  -1  -1  -1
irep =    6  sym =B1U   1  eigs =   1   1  -1  -1  -1  -1   1   1
irep =    7  sym =B2U   1  eigs =   1  -1   1  -1  -1   1  -1   1
irep =    8  sym =B3U   1  eigs =   1  -1  -1   1  -1   1   1  -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        351       1  1  1  1  1  1  1
 B1G       1         2        325       1 -1 -1  1  1 -1 -1
 B2G       1         3        325      -1  1 -1  1 -1  1 -1
 B3G       1         4        325      -1 -1  1  1 -1 -1  1
 AU        1         5        300       1  1  1 -1 -1 -1 -1
 B1U       1         6        325       1 -1 -1 -1 -1  1  1
 B2U       1         7        325      -1  1 -1 -1  1 -1  1
 B3U       1         8        325      -1 -1  1 -1  1  1 -1
Time Now =         7.2669  Delta time =         0.7612 End SymGen

+ Command ExpOrb
+
In GetRMax, RMaxEps =  0.10000000E-05  RMax =    8.6576686280 Angs

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

HFacGauss    10.00000
HFacWave     10.00000
GridFac       1
MinExpFac   300.00000
Maximum R in the grid (RMax) =     8.65767 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) =   8.65767 Angs
Factor to increase grid by (GridFac) =     1

    1  Center at =     0.00000 Angs  Alpha Max = 0.10000E+01
    2  Center at =     3.54841 Angs  Alpha Max = 0.10800E+05

Generated Grid

  irg  nin  ntot      step Angs     R end Angs
    1    8     8    0.12365E-01     0.09892
    2    8    16    0.17173E-01     0.23630
    3    8    24    0.18151E-01     0.38151
    4    8    32    0.17756E-01     0.52356
    5    8    40    0.17361E-01     0.66245
    6    8    48    0.16963E-01     0.79815
    7    8    56    0.16565E-01     0.93067
    8    8    64    0.16165E-01     1.05999
    9    8    72    0.15764E-01     1.18610
   10    8    80    0.15362E-01     1.30900
   11    8    88    0.14958E-01     1.42866
   12    8    96    0.14553E-01     1.54509
   13    8   104    0.14147E-01     1.65826
   14    8   112    0.13740E-01     1.76819
   15    8   120    0.13332E-01     1.87484
   16    8   128    0.12923E-01     1.97823
   17    8   136    0.12513E-01     2.07834
   18    8   144    0.12102E-01     2.17516
   19    8   152    0.11691E-01     2.26868
   20    8   160    0.11278E-01     2.35890
   21    8   168    0.10865E-01     2.44582
   22    8   176    0.10451E-01     2.52943
   23    8   184    0.10036E-01     2.60972
   24    8   192    0.96210E-02     2.68669
   25    8   200    0.92054E-02     2.76033
   26    8   208    0.87893E-02     2.83064
   27    8   216    0.83729E-02     2.89763
   28    8   224    0.79563E-02     2.96128
   29   64   288    0.75592E-02     3.44506
   30    8   296    0.47068E-02     3.48272
   31    8   304    0.29918E-02     3.50665
   32    8   312    0.19017E-02     3.52187
   33    8   320    0.12088E-02     3.53154
   34    8   328    0.77343E-03     3.53772
   35    8   336    0.58269E-03     3.54239
   36    8   344    0.51604E-03     3.54651
   37    8   352    0.23663E-03     3.54841
   38    8   360    0.50920E-03     3.55248
   39    8   368    0.54286E-03     3.55682
   40    8   376    0.66917E-03     3.56218
   41    8   384    0.10153E-02     3.57030
   42    8   392    0.16142E-02     3.58321
   43    8   400    0.25663E-02     3.60374
   44    8   408    0.40801E-02     3.63638
   45    8   416    0.64868E-02     3.68828
   46   56   472    0.75592E-02     4.11159
   47    8   480    0.77964E-02     4.17396
   48    8   488    0.82131E-02     4.23967
   49    8   496    0.86296E-02     4.30871
   50    8   504    0.90458E-02     4.38107
   51    8   512    0.94616E-02     4.45676
   52    8   520    0.98769E-02     4.53578
   53    8   528    0.10292E-01     4.61811
   54    8   536    0.10706E-01     4.70376
   55    8   544    0.11120E-01     4.79272
   56    8   552    0.11532E-01     4.88498
   57    8   560    0.11944E-01     4.98053
   58    8   568    0.12356E-01     5.07938
   59    8   576    0.12766E-01     5.18151
   60    8   584    0.13175E-01     5.28691
   61    8   592    0.13584E-01     5.39558
   62    8   600    0.13991E-01     5.50751
   63    8   608    0.14398E-01     5.62269
   64    8   616    0.14803E-01     5.74111
   65    8   624    0.15207E-01     5.86277
   66    8   632    0.15610E-01     5.98765
   67    8   640    0.16011E-01     6.11574
   68    8   648    0.16412E-01     6.24703
   69    8   656    0.16811E-01     6.38151
   70    8   664    0.17208E-01     6.51918
   71    8   672    0.17605E-01     6.66002
   72    8   680    0.17999E-01     6.80401
   73    8   688    0.18393E-01     6.95116
   74    8   696    0.18785E-01     7.10144
   75    8   704    0.19175E-01     7.25484
   76    8   712    0.19564E-01     7.41135
   77    8   720    0.19952E-01     7.57097
   78    8   728    0.20337E-01     7.73367
   79    8   736    0.20722E-01     7.89944
   80    8   744    0.21104E-01     8.06827
   81    8   752    0.21485E-01     8.24016
   82    8   760    0.21864E-01     8.41507
   83    8   768    0.22242E-01     8.59300
   84    8   776    0.80830E-02     8.65767
Time Now =         8.1661  Delta time =         0.8992 End GenGrid

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

Maximum scattering l (lmax) =   25
Maximum scattering m (mmaxs) =   25
Maximum numerical integration l (lmaxi) =   50
Maximum numerical integration m (mmaxi) =   50
Maximum l to include in the asymptotic region (lmasym) =   22
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 =   22
 Actual value of lmasym found =     22
Number of regions of the same l expansion (NAngReg) =    4
Angular regions
    1 L =    2  from (    1)         0.01236  to (    7)         0.08655
    2 L =   22  from (    8)         0.09892  to (  175)         2.51898
    3 L =   25  from (  176)         2.52943  to (  560)         4.98053
    4 L =   22  from (  561)         4.99289  to (  776)         8.65767
There are     2 angular regions for computing spherical harmonics
    1 lval =   22
    2 lval =   25
Maximum number of processors is       96
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 =      96
Proc id =    2  Last grid point =     136
Proc id =    3  Last grid point =     184
Proc id =    4  Last grid point =     216
Proc id =    5  Last grid point =     248
Proc id =    6  Last grid point =     288
Proc id =    7  Last grid point =     320
Proc id =    8  Last grid point =     360
Proc id =    9  Last grid point =     392
Proc id =   10  Last grid point =     424
Proc id =   11  Last grid point =     464
Proc id =   12  Last grid point =     496
Proc id =   13  Last grid point =     528
Proc id =   14  Last grid point =     568
Proc id =   15  Last grid point =     608
Proc id =   16  Last grid point =     656
Proc id =   17  Last grid point =     696
Proc id =   18  Last grid point =     736
Proc id =   19  Last grid point =     776
Time Now =         8.8168  Delta time =         0.6507 End AngGCt

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


 R of maximum density
     1  Orig    1  Eng =  -11.251424  T2G   1 at max irg =  352  r =   3.54841
     2  Orig    2  Eng =  -11.251424  T2G   2 at max irg =  352  r =   3.54841
     3  Orig    3  Eng =  -11.251424  T2G   3 at max irg =  352  r =   3.54841
     4  Orig    4  Eng =  -11.251401  HU    1 at max irg =  352  r =   3.54841
     5  Orig    5  Eng =  -11.251401  HU    2 at max irg =  352  r =   3.54841
     6  Orig    6  Eng =  -11.251401  HU    3 at max irg =  352  r =   3.54841
     7  Orig    7  Eng =  -11.251401  HU    4 at max irg =  352  r =   3.54841
     8  Orig    8  Eng =  -11.251401  HU    5 at max irg =  352  r =   3.54841
     9  Orig    9  Eng =  -11.251355  GU    1 at max irg =  352  r =   3.54841
    10  Orig   10  Eng =  -11.251355  GU    2 at max irg =  352  r =   3.54841
    11  Orig   11  Eng =  -11.251355  GU    3 at max irg =  352  r =   3.54841
    12  Orig   12  Eng =  -11.251354  GU    4 at max irg =  352  r =   3.54841
    13  Orig   13  Eng =  -11.251283  T1G   1 at max irg =  352  r =   3.54841
    14  Orig   14  Eng =  -11.251283  T1G   2 at max irg =  352  r =   3.54841
    15  Orig   15  Eng =  -11.251283  T1G   3 at max irg =  352  r =   3.54841
    16  Orig   16  Eng =  -11.251281  GG    1 at max irg =  352  r =   3.54841
    17  Orig   17  Eng =  -11.251281  GG    2 at max irg =  352  r =   3.54841
    18  Orig   18  Eng =  -11.251281  GG    3 at max irg =  352  r =   3.54841
    19  Orig   19  Eng =  -11.251281  GG    4 at max irg =  352  r =   3.54841
    20  Orig   20  Eng =  -11.251170  HG    1 at max irg =  352  r =   3.54841
    21  Orig   21  Eng =  -11.251170  HG    2 at max irg =  352  r =   3.54841
    22  Orig   22  Eng =  -11.251170  HG    3 at max irg =  352  r =   3.54841
    23  Orig   23  Eng =  -11.251170  HG    4 at max irg =  352  r =   3.54841
    24  Orig   24  Eng =  -11.251170  HG    5 at max irg =  352  r =   3.54841
    25  Orig   25  Eng =  -11.251015  HU    1 at max irg =  352  r =   3.54841
    26  Orig   26  Eng =  -11.251015  HU    2 at max irg =  352  r =   3.54841
    27  Orig   27  Eng =  -11.251015  HU    3 at max irg =  352  r =   3.54841
    28  Orig   28  Eng =  -11.251015  HU    4 at max irg =  352  r =   3.54841
    29  Orig   29  Eng =  -11.251015  HU    5 at max irg =  352  r =   3.54841
    30  Orig   30  Eng =  -11.250939  T1U   1 at max irg =  352  r =   3.54841
    31  Orig   31  Eng =  -11.250939  T1U   2 at max irg =  352  r =   3.54841
    32  Orig   32  Eng =  -11.250939  T1U   3 at max irg =  352  r =   3.54841
    33  Orig   33  Eng =  -11.250861  T2U   1 at max irg =  352  r =   3.54841
    34  Orig   34  Eng =  -11.250861  T2U   2 at max irg =  352  r =   3.54841
    35  Orig   35  Eng =  -11.250861  T2U   3 at max irg =  352  r =   3.54841
    36  Orig   36  Eng =  -11.250651  GG    1 at max irg =  352  r =   3.54841
    37  Orig   37  Eng =  -11.250651  GG    2 at max irg =  352  r =   3.54841
    38  Orig   38  Eng =  -11.250651  GG    3 at max irg =  352  r =   3.54841
    39  Orig   39  Eng =  -11.250651  GG    4 at max irg =  352  r =   3.54841
    40  Orig   40  Eng =  -11.250550  HG    1 at max irg =  352  r =   3.54841
    41  Orig   41  Eng =  -11.250550  HG    2 at max irg =  352  r =   3.54841
    42  Orig   42  Eng =  -11.250550  HG    3 at max irg =  352  r =   3.54841
    43  Orig   43  Eng =  -11.250550  HG    4 at max irg =  352  r =   3.54841
    44  Orig   44  Eng =  -11.250550  HG    5 at max irg =  352  r =   3.54841
    45  Orig   45  Eng =  -11.250250  GU    1 at max irg =  352  r =   3.54841
    46  Orig   46  Eng =  -11.250250  GU    2 at max irg =  352  r =   3.54841
    47  Orig   47  Eng =  -11.250250  GU    3 at max irg =  352  r =   3.54841
    48  Orig   48  Eng =  -11.250250  GU    4 at max irg =  352  r =   3.54841
    49  Orig   49  Eng =  -11.250199  T2U   1 at max irg =  352  r =   3.54841
    50  Orig   50  Eng =  -11.250199  T2U   2 at max irg =  352  r =   3.54841
    51  Orig   51  Eng =  -11.250199  T2U   3 at max irg =  352  r =   3.54841
    52  Orig   52  Eng =  -11.249851  HG    1 at max irg =  352  r =   3.54841
    53  Orig   53  Eng =  -11.249851  HG    2 at max irg =  352  r =   3.54841
    54  Orig   54  Eng =  -11.249851  HG    3 at max irg =  352  r =   3.54841
    55  Orig   55  Eng =  -11.249851  HG    4 at max irg =  352  r =   3.54841
    56  Orig   56  Eng =  -11.249851  HG    5 at max irg =  352  r =   3.54841
    57  Orig   57  Eng =  -11.249465  T1U   1 at max irg =  352  r =   3.54841
    58  Orig   58  Eng =  -11.249465  T1U   2 at max irg =  352  r =   3.54841
    59  Orig   59  Eng =  -11.249465  T1U   3 at max irg =  352  r =   3.54841
    60  Orig   60  Eng =  -11.249161  AG    1 at max irg =  352  r =   3.54841
    61  Orig   61  Eng =   -1.315094  AG    1 at max irg =  336  r =   3.54239
    62  Orig   62  Eng =   -1.290462  T1U   1 at max irg =  344  r =   3.54651
    63  Orig   63  Eng =   -1.290462  T1U   2 at max irg =  344  r =   3.54651
    64  Orig   64  Eng =   -1.290462  T1U   3 at max irg =  344  r =   3.54651
    65  Orig   65  Eng =   -1.242694  HG    1 at max irg =  344  r =   3.54651
    66  Orig   66  Eng =   -1.242694  HG    2 at max irg =  344  r =   3.54651
    67  Orig   67  Eng =   -1.242694  HG    3 at max irg =  344  r =   3.54651
    68  Orig   68  Eng =   -1.242694  HG    4 at max irg =  344  r =   3.54651
    69  Orig   69  Eng =   -1.242694  HG    5 at max irg =  344  r =   3.54651
    70  Orig   70  Eng =   -1.190588  T2U   1 at max irg =  344  r =   3.54651
    71  Orig   71  Eng =   -1.190588  T2U   2 at max irg =  344  r =   3.54651
    72  Orig   72  Eng =   -1.190588  T2U   3 at max irg =  344  r =   3.54651
    73  Orig   73  Eng =   -1.154129  GU    1 at max irg =  344  r =   3.54651
    74  Orig   74  Eng =   -1.154129  GU    2 at max irg =  344  r =   3.54651
    75  Orig   75  Eng =   -1.154129  GU    3 at max irg =  344  r =   3.54651
    76  Orig   76  Eng =   -1.154129  GU    4 at max irg =  344  r =   3.54651
    77  Orig   77  Eng =   -1.087512  HG    1 at max irg =  352  r =   3.54841
    78  Orig   78  Eng =   -1.087512  HG    2 at max irg =  352  r =   3.54841
    79  Orig   79  Eng =   -1.087512  HG    3 at max irg =  352  r =   3.54841
    80  Orig   80  Eng =   -1.087512  HG    4 at max irg =  352  r =   3.54841
    81  Orig   81  Eng =   -1.087512  HG    5 at max irg =  352  r =   3.54841
    82  Orig   82  Eng =   -1.068908  GG    1 at max irg =  352  r =   3.54841
    83  Orig   83  Eng =   -1.068908  GG    2 at max irg =  352  r =   3.54841
    84  Orig   84  Eng =   -1.068908  GG    3 at max irg =  352  r =   3.54841
    85  Orig   85  Eng =   -1.068907  GG    4 at max irg =  352  r =   3.54841
    86  Orig   86  Eng =   -0.998481  HU    1 at max irg =  352  r =   3.54841
    87  Orig   87  Eng =   -0.998481  HU    2 at max irg =  352  r =   3.54841
    88  Orig   88  Eng =   -0.998480  HU    3 at max irg =  352  r =   3.54841
    89  Orig   89  Eng =   -0.998480  HU    4 at max irg =  352  r =   3.54841
    90  Orig   90  Eng =   -0.998480  HU    5 at max irg =  352  r =   3.54841
    91  Orig   91  Eng =   -0.972246  T1U   1 at max irg =  360  r =   3.55248
    92  Orig   92  Eng =   -0.972246  T1U   2 at max irg =  360  r =   3.55248
    93  Orig   93  Eng =   -0.972246  T1U   3 at max irg =  360  r =   3.55248
    94  Orig   94  Eng =   -0.916472  T2U   1 at max irg =  368  r =   3.55682
    95  Orig   95  Eng =   -0.916472  T2U   2 at max irg =  368  r =   3.55682
    96  Orig   96  Eng =   -0.916472  T2U   3 at max irg =  368  r =   3.55682
    97  Orig   97  Eng =   -0.873697  HG    1 at max irg =  368  r =   3.55682
    98  Orig   98  Eng =   -0.873697  HG    2 at max irg =  368  r =   3.55682
    99  Orig   99  Eng =   -0.873697  HG    3 at max irg =  368  r =   3.55682
   100  Orig  100  Eng =   -0.873696  HG    4 at max irg =  368  r =   3.55682
   101  Orig  101  Eng =   -0.873696  HG    5 at max irg =  368  r =   3.55682
   102  Orig  102  Eng =   -0.870880  T1G   1 at max irg =  360  r =   3.55248
   103  Orig  103  Eng =   -0.870880  T1G   2 at max irg =  360  r =   3.55248
   104  Orig  104  Eng =   -0.870880  T1G   3 at max irg =  360  r =   3.55248
   105  Orig  105  Eng =   -0.827074  AG    1 at max irg =  392  r =   3.58321
   106  Orig  106  Eng =   -0.777153  GG    1 at max irg =  376  r =   3.56218
   107  Orig  107  Eng =   -0.777153  GG    2 at max irg =  376  r =   3.56218
   108  Orig  108  Eng =   -0.777153  GG    3 at max irg =  376  r =   3.56218
   109  Orig  109  Eng =   -0.777153  GG    4 at max irg =  376  r =   3.56218
   110  Orig  110  Eng =   -0.753386  HU    1 at max irg =  368  r =   3.55682
   111  Orig  111  Eng =   -0.753386  HU    2 at max irg =  368  r =   3.55682
   112  Orig  112  Eng =   -0.753385  HU    3 at max irg =  368  r =   3.55682
   113  Orig  113  Eng =   -0.753385  HU    4 at max irg =  368  r =   3.55682
   114  Orig  114  Eng =   -0.753385  HU    5 at max irg =  368  r =   3.55682
   115  Orig  115  Eng =   -0.727733  T1U   1 at max irg =  384  r =   3.57030
   116  Orig  116  Eng =   -0.727733  T1U   2 at max irg =  384  r =   3.57030
   117  Orig  117  Eng =   -0.727733  T1U   3 at max irg =  384  r =   3.57030
   118  Orig  118  Eng =   -0.691316  T2U   1 at max irg =  392  r =   3.58321
   119  Orig  119  Eng =   -0.691316  T2U   2 at max irg =  392  r =   3.58321
   120  Orig  120  Eng =   -0.691316  T2U   3 at max irg =  392  r =   3.58321
   121  Orig  121  Eng =   -0.666445  AG    1 at max irg =  464  r =   4.05112
   122  Orig  122  Eng =   -0.659420  GU    1 at max irg =  384  r =   3.57030
   123  Orig  123  Eng =   -0.659419  GU    2 at max irg =  384  r =   3.57030
   124  Orig  124  Eng =   -0.659419  GU    3 at max irg =  384  r =   3.57030
   125  Orig  125  Eng =   -0.659419  GU    4 at max irg =  384  r =   3.57030
   126  Orig  126  Eng =   -0.640229  HG    1 at max irg =  392  r =   3.58321
   127  Orig  127  Eng =   -0.640229  HG    2 at max irg =  392  r =   3.58321
   128  Orig  128  Eng =   -0.640229  HG    3 at max irg =  392  r =   3.58321
   129  Orig  129  Eng =   -0.640229  HG    4 at max irg =  392  r =   3.58321
   130  Orig  130  Eng =   -0.640229  HG    5 at max irg =  392  r =   3.58321
   131  Orig  131  Eng =   -0.635414  T1U   1 at max irg =  464  r =   4.05112
   132  Orig  132  Eng =   -0.635414  T1U   2 at max irg =  464  r =   4.05112
   133  Orig  133  Eng =   -0.635414  T1U   3 at max irg =  464  r =   4.05112
   134  Orig  134  Eng =   -0.622850  GG    1 at max irg =  384  r =   3.57030
   135  Orig  135  Eng =   -0.622850  GG    2 at max irg =  384  r =   3.57030
   136  Orig  136  Eng =   -0.622850  GG    3 at max irg =  384  r =   3.57030
   137  Orig  137  Eng =   -0.622849  GG    4 at max irg =  384  r =   3.57030
   138  Orig  138  Eng =   -0.604416  T2G   1 at max irg =  384  r =   3.57030
   139  Orig  139  Eng =   -0.604416  T2G   2 at max irg =  384  r =   3.57030
   140  Orig  140  Eng =   -0.604416  T2G   3 at max irg =  384  r =   3.57030
   141  Orig  141  Eng =   -0.587037  GU    1 at max irg =  392  r =   3.58321
   142  Orig  142  Eng =   -0.587037  GU    2 at max irg =  392  r =   3.58321
   143  Orig  143  Eng =   -0.587037  GU    3 at max irg =  392  r =   3.58321
   144  Orig  144  Eng =   -0.587037  GU    4 at max irg =  392  r =   3.58321
   145  Orig  145  Eng =   -0.574223  HG    1 at max irg =  464  r =   4.05112
   146  Orig  146  Eng =   -0.574223  HG    2 at max irg =  464  r =   4.05112
   147  Orig  147  Eng =   -0.574223  HG    3 at max irg =  464  r =   4.05112
   148  Orig  148  Eng =   -0.574223  HG    4 at max irg =  464  r =   4.05112
   149  Orig  149  Eng =   -0.574223  HG    5 at max irg =  464  r =   4.05112
   150  Orig  150  Eng =   -0.524153  HG    1 at max irg =  392  r =   3.58321
   151  Orig  151  Eng =   -0.524153  HG    2 at max irg =  392  r =   3.58321
   152  Orig  152  Eng =   -0.524152  HG    3 at max irg =  392  r =   3.58321
   153  Orig  153  Eng =   -0.524152  HG    4 at max irg =  392  r =   3.58321
   154  Orig  154  Eng =   -0.524152  HG    5 at max irg =  392  r =   3.58321
   155  Orig  155  Eng =   -0.510221  HU    1 at max irg =  392  r =   3.58321
   156  Orig  156  Eng =   -0.510221  HU    2 at max irg =  392  r =   3.58321
   157  Orig  157  Eng =   -0.510221  HU    3 at max irg =  392  r =   3.58321
   158  Orig  158  Eng =   -0.510221  HU    4 at max irg =  392  r =   3.58321
   159  Orig  159  Eng =   -0.510221  HU    5 at max irg =  392  r =   3.58321
   160  Orig  160  Eng =   -0.491988  T2U   1 at max irg =  464  r =   4.05112
   161  Orig  161  Eng =   -0.491988  T2U   2 at max irg =  464  r =   4.05112
   162  Orig  162  Eng =   -0.491988  T2U   3 at max irg =  464  r =   4.05112
   163  Orig  163  Eng =   -0.475553  GU    1 at max irg =  464  r =   4.05112
   164  Orig  164  Eng =   -0.475553  GU    2 at max irg =  464  r =   4.05112
   165  Orig  165  Eng =   -0.475553  GU    3 at max irg =  464  r =   4.05112
   166  Orig  166  Eng =   -0.475553  GU    4 at max irg =  464  r =   4.05112
   167  Orig  167  Eng =   -0.377215  GG    1 at max irg =  464  r =   4.05112
   168  Orig  168  Eng =   -0.377215  GG    2 at max irg =  464  r =   4.05112
   169  Orig  169  Eng =   -0.377215  GG    3 at max irg =  464  r =   4.05112
   170  Orig  170  Eng =   -0.377214  GG    4 at max irg =  464  r =   4.05112
   171  Orig  171  Eng =   -0.366338  HG    1 at max irg =  472  r =   4.11159
   172  Orig  172  Eng =   -0.366338  HG    2 at max irg =  472  r =   4.11159
   173  Orig  173  Eng =   -0.366338  HG    3 at max irg =  472  r =   4.11159
   174  Orig  174  Eng =   -0.366338  HG    4 at max irg =  472  r =   4.11159
   175  Orig  175  Eng =   -0.366338  HG    5 at max irg =  472  r =   4.11159
   176  Orig  176  Eng =   -0.302702  HU    1 at max irg =  472  r =   4.11159
   177  Orig  177  Eng =   -0.302702  HU    2 at max irg =  472  r =   4.11159
   178  Orig  178  Eng =   -0.302702  HU    3 at max irg =  472  r =   4.11159
   179  Orig  179  Eng =   -0.302702  HU    4 at max irg =  472  r =   4.11159
   180  Orig  180  Eng =   -0.302702  HU    5 at max irg =  472  r =   4.11159

Rotation coefficients for orbital     1  grp =    1 T2G   1
     1  0.0000000008    2  1.0000000000    3  0.0000000023

Rotation coefficients for orbital     2  grp =    1 T2G   2
     1  0.0000000014    2  0.0000000023    3 -1.0000000000

Rotation coefficients for orbital     3  grp =    1 T2G   3
     1  1.0000000000    2 -0.0000000008    3  0.0000000014

Rotation coefficients for orbital     4  grp =    2 HU    1
     1 -0.0000004550    2  0.0000007322    3  1.0000000000    4  0.0000004866
     5 -0.0000012575

Rotation coefficients for orbital     5  grp =    2 HU    2
     1 -0.0000006761    2 -1.0000000000    3  0.0000007322    4 -0.0000005717
     5 -0.0000007110

Rotation coefficients for orbital     6  grp =    2 HU    3
     1 -1.0000000000    2  0.0000006761    3 -0.0000004550    4  0.0000014602
     5 -0.0000002160

Rotation coefficients for orbital     7  grp =    2 HU    4
     1  0.0000011620    2  0.0000001220    3 -0.0000012471    4  0.6884612492
     5 -0.7252731267

Rotation coefficients for orbital     8  grp =    2 HU    5
     1  0.0000009103    2 -0.0000009041    3  0.0000005128    4  0.7252731267
     5  0.6884612492

Rotation coefficients for orbital     9  grp =    3 GU    1
     1 -0.0000010017    2  1.0000000000    3  0.0000016208    4  0.0000014807

Rotation coefficients for orbital    10  grp =    3 GU    2
     1 -0.0000014879    2  0.0000016208    3 -1.0000000000    4 -0.0000010013

Rotation coefficients for orbital    11  grp =    3 GU    3
     1 -1.0000000000    2 -0.0000010017    3  0.0000014879    4 -0.0000016219

Rotation coefficients for orbital    12  grp =    3 GU    4
     1 -0.0000016219    2 -0.0000014807    3 -0.0000010013    4  1.0000000000

Rotation coefficients for orbital    13  grp =    4 T1G   1
     1 -0.0000002179    2  0.0000001345    3  1.0000000000

Rotation coefficients for orbital    14  grp =    4 T1G   2
     1  1.0000000000    2 -0.0000002055    3  0.0000002179

Rotation coefficients for orbital    15  grp =    4 T1G   3
     1 -0.0000002055    2 -1.0000000000    3  0.0000001345

Rotation coefficients for orbital    16  grp =    5 GG    1
     1  0.0000011482    2 -0.0000018611    3  1.0000000000    4  0.0000016961

Rotation coefficients for orbital    17  grp =    5 GG    2
     1 -0.0000016934    2  1.0000000000    3  0.0000018611    4  0.0000011439

Rotation coefficients for orbital    18  grp =    5 GG    3
     1 -1.0000000000    2 -0.0000016934    3  0.0000011482    4 -0.0000018695

Rotation coefficients for orbital    19  grp =    5 GG    4
     1  0.0000018695    2  0.0000011439    3  0.0000016961    4 -1.0000000000

Rotation coefficients for orbital    20  grp =    6 HG    1
     1  0.0000001085    2 -0.0000003918    3  1.0000000000    4  0.0000002264
     5 -0.0000001345

Rotation coefficients for orbital    21  grp =    6 HG    2
     1  0.0000002671    2 -0.0000000648    3  0.0000002264    4 -1.0000000000
     5 -0.0000002120

Rotation coefficients for orbital    22  grp =    6 HG    3
     1 -0.0000003054    2 -0.0000003152    3 -0.0000001345    4  0.0000002120
     5 -1.0000000000

Rotation coefficients for orbital    23  grp =    6 HG    4
     1 -0.7183117985    2  0.6957213236    3  0.0000003505    4 -0.0000002370
     5  0.0000000001

Rotation coefficients for orbital    24  grp =    6 HG    5
     1  0.6957213236    2  0.7183117985    3  0.0000002059    4  0.0000001393
     5 -0.0000004389

Rotation coefficients for orbital    25  grp =    7 HU    1
     1  0.0000001381    2  1.0000000000    3 -0.0000002202    4 -0.0000004045
     5 -0.0000000100

Rotation coefficients for orbital    26  grp =    7 HU    2
     1  0.0000002024    2 -0.0000002202    3 -1.0000000000    4 -0.0000001418
     5  0.0000002342

Rotation coefficients for orbital    27  grp =    7 HU    3
     1 -1.0000000000    2  0.0000001381    3 -0.0000002024    4 -0.0000002148
     5 -0.0000003860

Rotation coefficients for orbital    28  grp =    7 HU    4
     1 -0.0000003508    2  0.0000003750    3 -0.0000000368    4  0.9172119235
     5  0.3983996578

Rotation coefficients for orbital    29  grp =    7 HU    5
     1 -0.0000002685    2 -0.0000001520    3  0.0000002713    4 -0.3983996578
     5  0.9172119235

Rotation coefficients for orbital    30  grp =    8 T1U   1
     1  1.0000000000    2  0.0000000557    3 -0.0000000866

Rotation coefficients for orbital    31  grp =    8 T1U   2
     1 -0.0000000866    2  0.0000000830    3 -1.0000000000

Rotation coefficients for orbital    32  grp =    8 T1U   3
     1  0.0000000557    2 -1.0000000000    3 -0.0000000830

Rotation coefficients for orbital    33  grp =    9 T2U   1
     1  1.0000000000    2 -0.0000000009    3 -0.0000000016

Rotation coefficients for orbital    34  grp =    9 T2U   2
     1  0.0000000016    2 -0.0000000002    3  1.0000000000

Rotation coefficients for orbital    35  grp =    9 T2U   3
     1  0.0000000009    2  1.0000000000    3  0.0000000002

Rotation coefficients for orbital    36  grp =   10 GG    1
     1  0.0000014907    2  1.0000000000    3  0.0000016336    4 -0.0000010054

Rotation coefficients for orbital    37  grp =   10 GG    2
     1  0.0000010143    2 -0.0000016336    3  1.0000000000    4  0.0000014964

Rotation coefficients for orbital    38  grp =   10 GG    3
     1 -0.0000016235    2 -0.0000010054    3  0.0000014964    4 -1.0000000000

Rotation coefficients for orbital    39  grp =   10 GG    4
     1  1.0000000000    2 -0.0000014907    3 -0.0000010143    4 -0.0000016235

Rotation coefficients for orbital    40  grp =   11 HG    1
     1  1.0000000000    2  0.0000001681    3 -0.0000001034    4  0.0000000372
     5 -0.0000002982

Rotation coefficients for orbital    41  grp =   11 HG    2
     1  0.0000001681    2 -1.0000000000    3 -0.0000001641    4  0.0000001913
     5 -0.0000000770

Rotation coefficients for orbital    42  grp =   11 HG    3
     1 -0.0000001034    2  0.0000001641    3 -1.0000000000    4 -0.0000002628
     5 -0.0000002110

Rotation coefficients for orbital    43  grp =   11 HG    4
     1  0.0000002559    2 -0.0000001798    3 -0.0000000002    4 -0.6257032771
     5  0.7800611573

Rotation coefficients for orbital    44  grp =   11 HG    5
     1  0.0000001576    2  0.0000001010    3 -0.0000003370    4  0.7800611573
     5  0.6257032771

Rotation coefficients for orbital    45  grp =   12 GU    1
     1 -0.0000017130    2  1.0000000000    3  0.0000010588    4  0.0000015649

Rotation coefficients for orbital    46  grp =   12 GU    2
     1 -1.0000000000    2 -0.0000017130    3  0.0000015762    4 -0.0000010610

Rotation coefficients for orbital    47  grp =   12 GU    3
     1 -0.0000015762    2  0.0000010588    3 -1.0000000000    4 -0.0000017143

Rotation coefficients for orbital    48  grp =   12 GU    4
     1  0.0000010610    2  0.0000015649    3  0.0000017143    4 -1.0000000000

Rotation coefficients for orbital    49  grp =   13 T2U   1
     1  0.0000000008    2 -0.0000000006    3  1.0000000000

Rotation coefficients for orbital    50  grp =   13 T2U   2
     1  0.0000000032    2 -1.0000000000    3 -0.0000000006

Rotation coefficients for orbital    51  grp =   13 T2U   3
     1 -1.0000000000    2 -0.0000000032    3  0.0000000008

Rotation coefficients for orbital    52  grp =   14 HG    1
     1  0.0000022769    2 -0.0000028796    3  0.0000012513    4 -0.0000020098
     5  1.0000000000

Rotation coefficients for orbital    53  grp =   14 HG    2
     1  0.0000024564    2  0.0000003629    3  0.0000018379    4 -1.0000000000
     5 -0.0000020098

Rotation coefficients for orbital    54  grp =   14 HG    3
     1 -0.0000014979    2 -0.0000037307    3 -1.0000000000    4 -0.0000018379
     5  0.0000012513

Rotation coefficients for orbital    55  grp =   14 HG    4
     1  0.9289087631    2 -0.3703086683    3 -0.0000000100    4  0.0000021474
     5 -0.0000031814

Rotation coefficients for orbital    56  grp =   14 HG    5
     1 -0.3703086683    2 -0.9289087631    3  0.0000040201    4 -0.0000012467
     5 -0.0000018318

Rotation coefficients for orbital    57  grp =   15 T1U   1
     1  0.0000023258    2  1.0000000000    3 -0.0000014497

Rotation coefficients for orbital    58  grp =   15 T1U   2
     1 -1.0000000000    2  0.0000023258    3 -0.0000021482

Rotation coefficients for orbital    59  grp =   15 T1U   3
     1  0.0000021482    2 -0.0000014497    3 -1.0000000000

Rotation coefficients for orbital    60  grp =   16 AG    1
     1  1.0000000000

Rotation coefficients for orbital    61  grp =   17 AG    1
     1  1.0000000000

Rotation coefficients for orbital    62  grp =   18 T1U   1
     1 -0.0000004429    2  1.0000000000    3  0.0000002737

Rotation coefficients for orbital    63  grp =   18 T1U   2
     1 -1.0000000000    2 -0.0000004429    3  0.0000004046

Rotation coefficients for orbital    64  grp =   18 T1U   3
     1 -0.0000004046    2  0.0000002737    3 -1.0000000000

Rotation coefficients for orbital    65  grp =   19 HG    1
     1  1.0000000000    2 -0.0000002737    3  0.0000004429    4 -0.0000001353
     5 -0.0000007978

Rotation coefficients for orbital    66  grp =   19 HG    2
     1  0.0000004429    2 -0.0000004046    3 -1.0000000000    4  0.0000004216
     5 -0.0000003491

Rotation coefficients for orbital    67  grp =   19 HG    3
     1 -0.0000002737    2 -1.0000000000    3  0.0000004046    4 -0.0000008303
     5 -0.0000003083

Rotation coefficients for orbital    68  grp =   19 HG    4
     1  0.0000007008    2 -0.0000000000    3 -0.0000004741    4 -0.3481037804
     5  0.9374560033

Rotation coefficients for orbital    69  grp =   19 HG    5
     1  0.0000004046    2 -0.0000008857    3  0.0000002737    4  0.9374560033
     5  0.3481037804

Rotation coefficients for orbital    70  grp =   20 T2U   1
     1  0.0000000003    2  1.0000000000    3 -0.0000000002

Rotation coefficients for orbital    71  grp =   20 T2U   2
     1 -1.0000000000    2  0.0000000003    3 -0.0000000001

Rotation coefficients for orbital    72  grp =   20 T2U   3
     1  0.0000000001    2 -0.0000000002    3 -1.0000000000

Rotation coefficients for orbital    73  grp =   21 GU    1
     1 -0.0000004046    2  0.0000004430    3  1.0000000000    4 -0.0000002738

Rotation coefficients for orbital    74  grp =   21 GU    2
     1  0.0000002737    2 -1.0000000000    3  0.0000004430    4 -0.0000004043

Rotation coefficients for orbital    75  grp =   21 GU    3
     1  0.0000004429    2  0.0000004043    3 -0.0000002738    4 -1.0000000000

Rotation coefficients for orbital    76  grp =   21 GU    4
     1 -1.0000000000    2 -0.0000002737    3 -0.0000004046    4 -0.0000004429

Rotation coefficients for orbital    77  grp =   22 HG    1
     1  1.0000000000    2 -0.0000005907    3  0.0000003649    4  0.0000003124
     5  0.0000010326

Rotation coefficients for orbital    78  grp =   22 HG    2
     1 -0.0000005907    2 -1.0000000000    3  0.0000005386    4  0.0000007111
     5  0.0000001657

Rotation coefficients for orbital    79  grp =   22 HG    3
     1  0.0000003649    2 -0.0000005386    3 -1.0000000000    4 -0.0000008081
     5  0.0000008607

Rotation coefficients for orbital    80  grp =   22 HG    4
     1 -0.0000009341    2  0.0000006320    3 -0.0000000008    4  0.7294867725
     5  0.6839949186

Rotation coefficients for orbital    81  grp =   22 HG    5
     1 -0.0000005396    2 -0.0000003655    3  0.0000011806    4 -0.6839949186
     5  0.7294867725

Rotation coefficients for orbital    82  grp =   23 GG    1
     1  1.0000000000    2  0.0000007381    3  0.0000004562    4 -0.0000006743

Rotation coefficients for orbital    83  grp =   23 GG    2
     1  0.0000007381    2 -1.0000000000    3 -0.0000006744    4 -0.0000004567

Rotation coefficients for orbital    84  grp =   23 GG    3
     1  0.0000004562    2  0.0000006744    3 -1.0000000000    4  0.0000007372

Rotation coefficients for orbital    85  grp =   23 GG    4
     1  0.0000006743    2 -0.0000004567    3  0.0000007372    4  1.0000000000

Rotation coefficients for orbital    86  grp =   24 HU    1
     1  0.0000001945    2 -0.0000003548    3  1.0000000000    4 -0.0000002218
     5  0.0000001367

Rotation coefficients for orbital    87  grp =   24 HU    2
     1  0.0000002736    2 -0.0000000060    3 -0.0000002218    4 -1.0000000000
     5  0.0000002023

Rotation coefficients for orbital    88  grp =   24 HU    3
     1 -0.0000002298    2 -0.0000003785    3  0.0000001367    4 -0.0000002023
     5 -1.0000000000

Rotation coefficients for orbital    89  grp =   24 HU    4
     1 -0.1131424373    2  0.9935787784    3  0.0000003745    4 -0.0000000370
     5 -0.0000003501

Rotation coefficients for orbital    90  grp =   24 HU    5
     1  0.9935787784    2  0.1131424373    3 -0.0000001531    4  0.0000002712
     5 -0.0000002712

Rotation coefficients for orbital    91  grp =   25 T1U   1
     1 -0.0000006841    2  0.0000011074    3  1.0000000000

Rotation coefficients for orbital    92  grp =   25 T1U   2
     1 -0.0000010117    2 -1.0000000000    3  0.0000011074

Rotation coefficients for orbital    93  grp =   25 T1U   3
     1 -1.0000000000    2  0.0000010117    3 -0.0000006841

Rotation coefficients for orbital    94  grp =   26 T2U   1
     1 -0.0000000004    2 -0.0000000000    3  1.0000000000

Rotation coefficients for orbital    95  grp =   26 T2U   2
     1  0.0000000003    2  1.0000000000    3  0.0000000000

Rotation coefficients for orbital    96  grp =   26 T2U   3
     1  1.0000000000    2 -0.0000000003    3  0.0000000004

Rotation coefficients for orbital    97  grp =   27 HG    1
     1  0.0000002222    2  1.0000000000    3 -0.0000001372    4 -0.0000003766
     5  0.0000001482

Rotation coefficients for orbital    98  grp =   27 HG    2
     1 -1.0000000000    2  0.0000002222    3 -0.0000002008    4 -0.0000000402
     5  0.0000002710

Rotation coefficients for orbital    99  grp =   27 HG    3
     1  0.0000002008    2 -0.0000001372    3 -1.0000000000    4 -0.0000003461
     5 -0.0000002755

Rotation coefficients for orbital   100  grp =   27 HG    4
     1 -0.0000002372    2  0.0000003503    3  0.0000000003    4  0.6222366668
     5 -0.7828291835

Rotation coefficients for orbital   101  grp =   27 HG    5
     1  0.0000001372    2  0.0000002026    3 -0.0000004424    4  0.7828291835
     5  0.6222366668

Rotation coefficients for orbital   102  grp =   28 T1G   1
     1  1.0000000000    2 -0.0000002208    3  0.0000001372

Rotation coefficients for orbital   103  grp =   28 T1G   2
     1  0.0000002208    2  1.0000000000    3 -0.0000002015

Rotation coefficients for orbital   104  grp =   28 T1G   3
     1  0.0000001372    2 -0.0000002015    3 -1.0000000000

Rotation coefficients for orbital   105  grp =   29 AG    1
     1  1.0000000000

Rotation coefficients for orbital   106  grp =   30 GG    1
     1  0.0000008098    2  1.0000000000    3  0.0000008858    4 -0.0000005469

Rotation coefficients for orbital   107  grp =   30 GG    2
     1  0.0000005468    2 -0.0000008858    3  1.0000000000    4  0.0000008093

Rotation coefficients for orbital   108  grp =   30 GG    3
     1 -0.0000008859    2 -0.0000005469    3  0.0000008093    4 -1.0000000000

Rotation coefficients for orbital   109  grp =   30 GG    4
     1  1.0000000000    2 -0.0000008098    3 -0.0000005468    4 -0.0000008859

Rotation coefficients for orbital   110  grp =   31 HU    1
     1  0.0000011326    2  0.0000007312    3 -0.0000004565    4  1.0000000000
     5  0.0000007386

Rotation coefficients for orbital   111  grp =   31 HU    2
     1 -0.0000000454    2  0.0000009115    3 -0.0000006739    4  0.0000007386
     5 -1.0000000000

Rotation coefficients for orbital   112  grp =   31 HU    3
     1  0.0000013139    2 -0.0000006728    3 -1.0000000000    4 -0.0000004565
     5  0.0000006739

Rotation coefficients for orbital   113  grp =   31 HU    4
     1  0.9828688785    2  0.1843061792    3  0.0000011674    4 -0.0000012480
     5  0.0000001234

Rotation coefficients for orbital   114  grp =   31 HU    5
     1  0.1843061792    2 -0.9828688785    3  0.0000009035    4  0.0000005099
     5 -0.0000009043

Rotation coefficients for orbital   115  grp =   32 T1U   1
     1  0.0000017719    2  0.0000010951    3  1.0000000000

Rotation coefficients for orbital   116  grp =   32 T1U   2
     1  1.0000000000    2  0.0000016179    3 -0.0000017719

Rotation coefficients for orbital   117  grp =   32 T1U   3
     1  0.0000016179    2 -1.0000000000    3  0.0000010951

Rotation coefficients for orbital   118  grp =   33 T2U   1
     1 -0.0000000002    2  1.0000000000    3 -0.0000000000

Rotation coefficients for orbital   119  grp =   33 T2U   2
     1 -1.0000000000    2 -0.0000000002    3 -0.0000000000

Rotation coefficients for orbital   120  grp =   33 T2U   3
     1  0.0000000000    2 -0.0000000000    3 -1.0000000000

Rotation coefficients for orbital   121  grp =   34 AG    1
     1  1.0000000000

Rotation coefficients for orbital   122  grp =   35 GU    1
     1 -0.0000010789    2  1.0000000000    3  0.0000007297    4 -0.0000011811

Rotation coefficients for orbital   123  grp =   35 GU    2
     1  0.0000007300    2 -0.0000011811    3  0.0000010788    4 -1.0000000000

Rotation coefficients for orbital   124  grp =   35 GU    3
     1  0.0000011808    2  0.0000007297    3 -1.0000000000    4 -0.0000010788

Rotation coefficients for orbital   125  grp =   35 GU    4
     1  1.0000000000    2  0.0000010789    3  0.0000011808    4  0.0000007300

Rotation coefficients for orbital   126  grp =   36 HG    1
     1  1.0000000000    2 -0.0000005647    3 -0.0000009138    4  0.0000016651
     5  0.0000001198

Rotation coefficients for orbital   127  grp =   36 HG    2
     1  0.0000009138    2 -0.0000008348    3  1.0000000000    4  0.0000006336
     5 -0.0000009354

Rotation coefficients for orbital   128  grp =   36 HG    3
     1 -0.0000005647    2 -1.0000000000    3 -0.0000008348    4  0.0000007980
     5  0.0000016442

Rotation coefficients for orbital   129  grp =   36 HG    4
     1  0.0000014457    2 -0.0000000001    3  0.0000009784    4 -0.8996626859
     5  0.4365856750

Rotation coefficients for orbital   130  grp =   36 HG    5
     1  0.0000008347    2 -0.0000018276    3 -0.0000005649    4 -0.4365856750
     5 -0.8996626859

Rotation coefficients for orbital   131  grp =   37 T1U   1
     1  0.0000004429    2  1.0000000000    3 -0.0000002737

Rotation coefficients for orbital   132  grp =   37 T1U   2
     1  1.0000000000    2 -0.0000004429    3 -0.0000004046

Rotation coefficients for orbital   133  grp =   37 T1U   3
     1  0.0000004046    2  0.0000002737    3  1.0000000000

Rotation coefficients for orbital   134  grp =   38 GG    1
     1  1.0000000000    2  0.0000011811    3 -0.0000007300    4  0.0000010785

Rotation coefficients for orbital   135  grp =   38 GG    2
     1 -0.0000011811    2  1.0000000000    3  0.0000010787    4  0.0000007300

Rotation coefficients for orbital   136  grp =   38 GG    3
     1 -0.0000007300    2  0.0000010787    3 -1.0000000000    4 -0.0000011811

Rotation coefficients for orbital   137  grp =   38 GG    4
     1 -0.0000010785    2 -0.0000007300    3 -0.0000011811    4  1.0000000000

Rotation coefficients for orbital   138  grp =   39 T2G   1
     1  0.0000000001    2 -0.0000000001    3  1.0000000000

Rotation coefficients for orbital   139  grp =   39 T2G   2
     1  0.0000000000    2 -1.0000000000    3 -0.0000000001

Rotation coefficients for orbital   140  grp =   39 T2G   3
     1  1.0000000000    2  0.0000000000    3 -0.0000000001

Rotation coefficients for orbital   141  grp =   40 GU    1
     1  0.0000002859    2  0.0000001934    3  0.0000003129    4  1.0000000000

Rotation coefficients for orbital   142  grp =   40 GU    2
     1 -0.0000001934    2  0.0000002861    3  1.0000000000    4 -0.0000003129

Rotation coefficients for orbital   143  grp =   40 GU    3
     1 -0.0000003129    2 -1.0000000000    3  0.0000002861    4  0.0000001934

Rotation coefficients for orbital   144  grp =   40 GU    4
     1 -1.0000000000    2  0.0000003129    3 -0.0000001934    4  0.0000002859

Rotation coefficients for orbital   145  grp =   41 HG    1
     1  1.0000000000    2  0.0000002737    3  0.0000004429    4  0.0000004811
     5 -0.0000006506

Rotation coefficients for orbital   146  grp =   41 HG    2
     1  0.0000004429    2  0.0000004046    3 -1.0000000000    4 -0.0000002184
     5 -0.0000005019

Rotation coefficients for orbital   147  grp =   41 HG    3
     1 -0.0000002737    2  1.0000000000    3  0.0000004046    4  0.0000008800
     5  0.0000001000

Rotation coefficients for orbital   148  grp =   41 HG    4
     1  0.0000007008    2 -0.0000000000    3 -0.0000004741    4 -0.1129380467
     5  0.9936020318

Rotation coefficients for orbital   149  grp =   41 HG    5
     1  0.0000004046    2  0.0000008857    3  0.0000002737    4 -0.9936020318
     5 -0.1129380467

Rotation coefficients for orbital   150  grp =   42 HG    1
     1  0.0000000901    2 -0.0000000117    3  0.0000000500    4  1.0000000000
     5  0.0000000308

Rotation coefficients for orbital   151  grp =   42 HG    2
     1  0.0000000373    2  0.0000000488    3 -1.0000000000    4  0.0000000500
     5  0.0000000455

Rotation coefficients for orbital   152  grp =   42 HG    3
     1  0.0000000384    2 -0.0000000918    3  0.0000000455    4 -0.0000000308
     5  1.0000000000

Rotation coefficients for orbital   153  grp =   42 HG    4
     1 -0.9229840536    2 -0.3848381956    3 -0.0000000532    4  0.0000000786
     5  0.0000000001

Rotation coefficients for orbital   154  grp =   42 HG    5
     1 -0.3848381956    2  0.9229840536    3  0.0000000307    4  0.0000000455
     5  0.0000000995

Rotation coefficients for orbital   155  grp =   43 HU    1
     1  1.0000000000    2  0.0000005167    3  0.0000003193    4 -0.0000008226
     5  0.0000004632

Rotation coefficients for orbital   156  grp =   43 HU    2
     1 -0.0000005167    2  1.0000000000    3  0.0000004720    4 -0.0000005496
     5 -0.0000003253

Rotation coefficients for orbital   157  grp =   43 HU    3
     1  0.0000003193    2  0.0000004720    3 -1.0000000000    4 -0.0000000112
     5  0.0000010333

Rotation coefficients for orbital   158  grp =   43 HU    4
     1  0.0000008738    2  0.0000000862    3 -0.0000008170    4  0.6208712178
     5 -0.7839125786

Rotation coefficients for orbital   159  grp =   43 HU    5
     1 -0.0000003573    2 -0.0000006328    3 -0.0000006327    4 -0.7839125786
     5 -0.6208712178

Rotation coefficients for orbital   160  grp =   44 T2U   1
     1  1.0000000000    2 -0.0000000000    3  0.0000000000

Rotation coefficients for orbital   161  grp =   44 T2U   2
     1 -0.0000000000    2 -1.0000000000    3  0.0000000000

Rotation coefficients for orbital   162  grp =   44 T2U   3
     1 -0.0000000000    2  0.0000000000    3  1.0000000000

Rotation coefficients for orbital   163  grp =   45 GU    1
     1  0.0000004046    2  0.0000002737    3 -0.0000004428    4  1.0000000000

Rotation coefficients for orbital   164  grp =   45 GU    2
     1 -0.0000002737    2  0.0000004046    3  1.0000000000    4  0.0000004428

Rotation coefficients for orbital   165  grp =   45 GU    3
     1 -0.0000004429    2  1.0000000000    3 -0.0000004046    4 -0.0000002737

Rotation coefficients for orbital   166  grp =   45 GU    4
     1  1.0000000000    2  0.0000004429    3  0.0000002737    4 -0.0000004046

Rotation coefficients for orbital   167  grp =   46 GG    1
     1  1.0000000000    2 -0.0000004562    3 -0.0000007381    4  0.0000006743

Rotation coefficients for orbital   168  grp =   46 GG    2
     1  0.0000007381    2  0.0000006743    3  1.0000000000    4  0.0000004562

Rotation coefficients for orbital   169  grp =   46 GG    3
     1  0.0000004562    2  1.0000000000    3 -0.0000006743    4 -0.0000007381

Rotation coefficients for orbital   170  grp =   46 GG    4
     1  0.0000006743    2 -0.0000007381    3  0.0000004562    4 -1.0000000000

Rotation coefficients for orbital   171  grp =   47 HG    1
     1 -0.0000003649    2  1.0000000000    3  0.0000005905    4 -0.0000007816
     5 -0.0000007437

Rotation coefficients for orbital   172  grp =   47 HG    2
     1 -0.0000005394    2 -0.0000005905    3  1.0000000000    4 -0.0000007001
     5  0.0000002063

Rotation coefficients for orbital   173  grp =   47 HG    3
     1  1.0000000000    2  0.0000003649    3  0.0000005394    4  0.0000002773
     5 -0.0000011479

Rotation coefficients for orbital   174  grp =   47 HG    4
     1  0.0000000000    2 -0.0000009343    3 -0.0000006321    4 -0.9720480193
     5 -0.2347821290

Rotation coefficients for orbital   175  grp =   47 HG    5
     1 -0.0000011809    2 -0.0000005394    3  0.0000003649    4  0.2347821290
     5 -0.9720480193

Rotation coefficients for orbital   176  grp =   48 HU    1
     1  0.0000001986    2  0.0000003525    3  0.0000002214    4 -0.0000001368
     5  1.0000000000

Rotation coefficients for orbital   177  grp =   48 HU    2
     1  0.0000002737    2  0.0000000028    3  1.0000000000    4 -0.0000002023
     5 -0.0000002214

Rotation coefficients for orbital   178  grp =   48 HU    3
     1 -0.0000002254    2  0.0000003812    3  0.0000002023    4  1.0000000000
     5  0.0000001368

Rotation coefficients for orbital   179  grp =   48 HU    4
     1 -0.1247321588    2 -0.9921904497    3  0.0000000370    4  0.0000003501
     5  0.0000003745

Rotation coefficients for orbital   180  grp =   48 HU    5
     1  0.9921904497    2 -0.1247321588    3 -0.0000002712    4  0.0000002712
     5 -0.0000001531
Number of orbital groups and degeneracis are        48
  3  5  4  3  4  5  5  3  3  4  5  4  3  5  3  1  1  3  5  3
  4  5  4  5  3  3  5  3  1  4  5  3  3  1  4  5  3  4  3  4
  5  5  5  3  4  4  5  5
Number of orbital groups and number of electrons when fully occupied
        48
  6 10  8  6  8 10 10  6  6  8 10  8  6 10  6  2  2  6 10  6
  8 10  8 10  6  6 10  6  2  8 10  6  6  2  8 10  6  8  6  8
 10 10 10  6  8  8 10 10
Time Now =        17.3161  Delta time =         8.4993 End RotOrb

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

 First orbital group to expand (mofr) =    1
 Last orbital group to expand (moto) =   48
Orbital     1 of  T2G   1 symmetry normalization integral =  0.55980059
Orbital     2 of  HU    1 symmetry normalization integral =  0.66235394
Orbital     3 of  GU    1 symmetry normalization integral =  0.61599913
Orbital     4 of  T1G   1 symmetry normalization integral =  0.63310141
Orbital     5 of  GG    1 symmetry normalization integral =  0.61441727
Orbital     6 of  HG    1 symmetry normalization integral =  0.63343856
Orbital     7 of  HU    1 symmetry normalization integral =  0.64016461
Orbital     8 of  T1U   1 symmetry normalization integral =  0.65908524
Orbital     9 of  T2U   1 symmetry normalization integral =  0.63353518
Orbital    10 of  GG    1 symmetry normalization integral =  0.62420681
Orbital    11 of  HG    1 symmetry normalization integral =  0.60230514
Orbital    12 of  GU    1 symmetry normalization integral =  0.62301133
Orbital    13 of  T2U   1 symmetry normalization integral =  0.60479313
Orbital    14 of  HG    1 symmetry normalization integral =  0.59945700
Orbital    15 of  T1U   1 symmetry normalization integral =  0.60300441
Orbital    16 of  AG    1 symmetry normalization integral =  0.59141680
Orbital    17 of  AG    1 symmetry normalization integral =  0.96222353
Orbital    18 of  T1U   1 symmetry normalization integral =  0.96352686
Orbital    19 of  HG    1 symmetry normalization integral =  0.96248572
Orbital    20 of  T2U   1 symmetry normalization integral =  0.96411457
Orbital    21 of  GU    1 symmetry normalization integral =  0.96560891
Orbital    22 of  HG    1 symmetry normalization integral =  0.96262570
Orbital    23 of  GG    1 symmetry normalization integral =  0.96444448
Orbital    24 of  HU    1 symmetry normalization integral =  0.96497796
Orbital    25 of  T1U   1 symmetry normalization integral =  0.97700635
Orbital    26 of  T2U   1 symmetry normalization integral =  0.98031925
Orbital    27 of  HG    1 symmetry normalization integral =  0.97372724
Orbital    28 of  T1G   1 symmetry normalization integral =  0.96669767
Orbital    29 of  AG    1 symmetry normalization integral =  0.99288774
Orbital    30 of  GG    1 symmetry normalization integral =  0.98193022
Orbital    31 of  HU    1 symmetry normalization integral =  0.97575542
Orbital    32 of  T1U   1 symmetry normalization integral =  0.98971985
Orbital    33 of  T2U   1 symmetry normalization integral =  0.99076400
Orbital    34 of  AG    1 symmetry normalization integral =  0.99730451
Orbital    35 of  GU    1 symmetry normalization integral =  0.98462318
Orbital    36 of  HG    1 symmetry normalization integral =  0.98687886
Orbital    37 of  T1U   1 symmetry normalization integral =  0.99765459
Orbital    38 of  GG    1 symmetry normalization integral =  0.98315094
Orbital    39 of  T2G   1 symmetry normalization integral =  0.98361881
Orbital    40 of  GU    1 symmetry normalization integral =  0.98488602
Orbital    41 of  HG    1 symmetry normalization integral =  0.99765991
Orbital    42 of  HG    1 symmetry normalization integral =  0.98355541
Orbital    43 of  HU    1 symmetry normalization integral =  0.98773352
Orbital    44 of  T2U   1 symmetry normalization integral =  0.99812285
Orbital    45 of  GU    1 symmetry normalization integral =  0.99815938
Orbital    46 of  GG    1 symmetry normalization integral =  0.99799594
Orbital    47 of  HG    1 symmetry normalization integral =  0.99770614
Orbital    48 of  HU    1 symmetry normalization integral =  0.99804930
Time Now =        21.8339  Delta time =         4.5178 End ExpOrb

+ Command GetPot
+

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

Total density =    360.00006919
Time Now =        22.0326  Delta time =         0.1987 End Den

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

 vasymp =  0.36000007E+03 facnorm =  0.99999981E+00
Time Now =        22.1362  Delta time =         0.1036 Electronic part
Time Now =        22.2465  Delta time =         0.1104 End StPot

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

Time Now =        22.3066  Delta time =         0.0600 End VcpPol

+ Command Scat
+ 1.0

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

 Off set energy for computing fege eta (ecor) =  0.76000000E+01  eV
 Do E =  0.10000000E+01 eV (  0.36749326E-01 AU)
Time Now =        22.3257  Delta time =         0.0192 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) = AG    1
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =      F
Maximum l for computed scattering solutions (LMaxK) =    6
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 =    55
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   22
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  276
Found polarization potential
Maximum l used in usual function (lmax) =   25
Maximum m used in usual function (LMax) =   25
Maxamum l used in expanding static potential (lpotct) =   50
Maximum l used in exapnding the exchange potential (lmaxab) =   50
Higest l included in the expansion of the wave function (lnp) =   24
Higest l included in the K matrix (lna) =    6
Highest l used at large r (lpasym) =   22
Higest l used in the asymptotic potential (lpzb) =   44
Maximum L used in the homogeneous solution (LMaxHomo) =   22
Number of partial waves in the homogeneous solution (npHomo) =    8
Time Now =        22.3628  Delta time =         0.0371 Energy independent setup

Compute solution for E =    1.0000000000 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) =  0.17763568E-13 Asymp Coef   =   0.27157180E-08 (eV Angs^(n))
 i =  2  lval =   2  1/r^n n =   3  StPot(RMax) =  0.71313956E-06 Asymp Moment =  -0.34796569E-03 (e Angs^(n-1))
 i =  3  lval =   2  1/r^n n =   3  StPot(RMax) = -0.31019574E-05 Asymp Moment =   0.15135533E-02 (e Angs^(n-1))
 i =  4  lval =   4  1/r^n n =   5  StPot(RMax) =  0.29155236E-06 Asymp Moment =  -0.19193442E-01 (e Angs^(n-1))
 i =  5  lval =   4  1/r^n n =   5  StPot(RMax) =  0.77395769E-07 Asymp Moment =  -0.50951096E-02 (e Angs^(n-1))
 i =  6  lval =   4  1/r^n n =   5  StPot(RMax) =  0.22071773E-06 Asymp Moment =  -0.14530265E-01 (e Angs^(n-1))
For potential     2
 i =  1  exps = -0.65442491E+02 -0.20000000E+01  stpote = -0.78715409E-15
 i =  2  exps = -0.65442491E+02 -0.20000000E+01  stpote = -0.78844974E-15
 i =  3  exps = -0.65442491E+02 -0.20000000E+01  stpote = -0.79102057E-15
 i =  4  exps = -0.65442491E+02 -0.20000000E+01  stpote = -0.79482599E-15
For potential     3
 i =  1  exps = -0.24895920E+01 -0.15387662E+00  stpote = -0.38931208E-05
 i =  2  exps = -0.24895232E+01 -0.15387809E+00  stpote = -0.38951723E-05
 i =  3  exps = -0.24893871E+01 -0.15388101E+00  stpote = -0.38992405E-05
 i =  4  exps = -0.24891861E+01 -0.15388537E+00  stpote = -0.39052565E-05
Number of asymptotic regions =       7
Final point in integration =   0.69891722E+02 Angstroms
Time Now =        25.9430  Delta time =         3.5802 End SolveHomo
     REAL PART -  Final K matrix
     ROW  1
  0.19292474E+01 0.94667841E-03
     ROW  2
  0.94667862E-03 0.36608329E-03
 eigenphases
  0.3656187E-03  0.1092587E+01
 eigenphase sum 0.109295E+01  scattering length=  -7.12258
 eps+pi 0.423455E+01  eps+2*pi 0.737614E+01

MaxIter =   8 c.s. =     37.73837084 rmsk=     0.00000003  Abs eps    0.15294036E-05  Rel eps    0.14715358E-07
Time Now =       184.8097  Delta time =       158.8668 End ScatStab
Time Now =       184.8111  Delta time =         0.0013 Finalize