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


+ Start of Input Records
#
# input file for test26
#
# electron scattering from C60
#
 LMax   25
 LMaxA  15         # maximum l included at large r
  MMax 3        # maximum m about unique axes at high l
 RMax   14.0
 EMax   50.0
 EngForm
  0 0
 FegeEng 7.6      # IP
 VCorr 'PZ'
 LMaxK   6
 ScatContSym 'AG'
#
 Convert '/home/lucchese/ePolyScatE/tests/test26.g03' 'g03'
 GetBlms
 ExpOrb
 GetPot
 Scat 1.0
+ End of input reached
+ Data Record LMax - 25
+ Data Record LMaxA - 15
+ Data Record MMax - 3
+ Data Record RMax - 14.0
+ 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
+ '/home/lucchese/ePolyScatE/tests/test26.g03' 'g03'

----------------------------------------------------------------------
g03cnv - read input from G03 output
----------------------------------------------------------------------

Expansion center is (in Angstroms) -
     0.0000000000   0.0000000000   0.0000000000
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 =         0.4221  Delta time =         0.4221 End g03cnv

Atoms found   60
Z =  6 r =   0.0000000000   1.3143045261   6.5754532611
Z =  6 r =   0.0000000000  -1.3143045261   6.5754532611
Z =  6 r =  -2.2244344268   2.6890802886   5.7257945967
Z =  6 r =  -2.2244344268  -2.6890802886   5.7257945967
Z =  6 r =   2.2244344268   2.6890802886   5.7257945967
Z =  6 r =   2.2244344268  -2.6890802886   5.7257945967
Z =  6 r =  -4.3510188343   1.3747757624   4.9135147153
Z =  6 r =  -4.3510188343  -1.3747757624   4.9135147153
Z =  6 r =   4.3510188343   1.3747757624   4.9135147153
Z =  6 r =   4.3510188343  -1.3747757624   4.9135147153
Z =  6 r =  -1.3747757624   4.9135147153   4.3510188343
Z =  6 r =  -1.3747757624  -4.9135147153   4.3510188343
Z =  6 r =   1.3747757624   4.9135147153   4.3510188343
Z =  6 r =   1.3747757624  -4.9135147153   4.3510188343
Z =  6 r =  -5.7257945967   2.2244344268   2.6890802886
Z =  6 r =  -5.7257945967  -2.2244344268   2.6890802886
Z =  6 r =   5.7257945967   2.2244344268   2.6890802886
Z =  6 r =   5.7257945967  -2.2244344268   2.6890802886
Z =  6 r =   2.6890802886   5.7257945967   2.2244344268
Z =  6 r =  -2.6890802886   5.7257945967   2.2244344268
Z =  6 r =  -2.6890802886  -5.7257945967   2.2244344268
Z =  6 r =   2.6890802886  -5.7257945967   2.2244344268
Z =  6 r =  -4.9135147153   4.3510188343   1.3747757624
Z =  6 r =  -4.9135147153  -4.3510188343   1.3747757624
Z =  6 r =   4.9135147153   4.3510188343   1.3747757624
Z =  6 r =   4.9135147153  -4.3510188343   1.3747757624
Z =  6 r =  -6.5754532611   0.0000000000   1.3143045261
Z =  6 r =   6.5754532611   0.0000000000   1.3143045261
Z =  6 r =  -1.3143045261   6.5754532611   0.0000000000
Z =  6 r =  -1.3143045261  -6.5754532611   0.0000000000
Z =  6 r =   1.3143045261   6.5754532611   0.0000000000
Z =  6 r =   1.3143045261  -6.5754532611   0.0000000000
Z =  6 r =  -6.5754532611   0.0000000000  -1.3143045261
Z =  6 r =   6.5754532611   0.0000000000  -1.3143045261
Z =  6 r =  -4.9135147153   4.3510188343  -1.3747757624
Z =  6 r =  -4.9135147153  -4.3510188343  -1.3747757624
Z =  6 r =   4.9135147153   4.3510188343  -1.3747757624
Z =  6 r =   4.9135147153  -4.3510188343  -1.3747757624
Z =  6 r =  -2.6890802886   5.7257945967  -2.2244344268
Z =  6 r =  -2.6890802886  -5.7257945967  -2.2244344268
Z =  6 r =   2.6890802886   5.7257945967  -2.2244344268
Z =  6 r =   2.6890802886  -5.7257945967  -2.2244344268
Z =  6 r =  -5.7257945967   2.2244344268  -2.6890802886
Z =  6 r =  -5.7257945967  -2.2244344268  -2.6890802886
Z =  6 r =   5.7257945967   2.2244344268  -2.6890802886
Z =  6 r =   5.7257945967  -2.2244344268  -2.6890802886
Z =  6 r =  -1.3747757624   4.9135147153  -4.3510188343
Z =  6 r =  -1.3747757624  -4.9135147153  -4.3510188343
Z =  6 r =   1.3747757624   4.9135147153  -4.3510188343
Z =  6 r =   1.3747757624  -4.9135147153  -4.3510188343
Z =  6 r =  -4.3510188343   1.3747757624  -4.9135147153
Z =  6 r =  -4.3510188343  -1.3747757624  -4.9135147153
Z =  6 r =   4.3510188343   1.3747757624  -4.9135147153
Z =  6 r =   4.3510188343  -1.3747757624  -4.9135147153
Z =  6 r =  -2.2244344268   2.6890802886  -5.7257945967
Z =  6 r =  -2.2244344268  -2.6890802886  -5.7257945967
Z =  6 r =   2.2244344268   2.6890802886  -5.7257945967
Z =  6 r =   2.2244344268  -2.6890802886  -5.7257945967
Z =  6 r =   0.0000000000   1.3143045261  -6.5754532611
Z =  6 r =   0.0000000000  -1.3143045261  -6.5754532611

+ 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 =         1.2223  Delta time =         0.8002 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  6.70552   6  6.70552
  3  0.00000 -0.19600  0.98060   6  6.70552   6  6.70552
  4 -0.33173  0.40102  0.85389   6  6.70552   6  6.70552
  5 -0.33173 -0.40102  0.85389   6  6.70552   6  6.70552
  6  0.33173  0.40102  0.85389   6  6.70552   6  6.70552
  7  0.33173 -0.40102  0.85389   6  6.70552   6  6.70552
  8 -0.64887  0.20502  0.73276   6  6.70552   6  6.70552
  9 -0.64887 -0.20502  0.73276   6  6.70552   6  6.70552
 10  0.64887  0.20502  0.73276   6  6.70552   6  6.70552
 11  0.64887 -0.20502  0.73276   6  6.70552   6  6.70552
 12 -0.20502  0.73276  0.64887   6  6.70552   6  6.70552
 13 -0.20502 -0.73276  0.64887   6  6.70552   6  6.70552
 14  0.20502  0.73276  0.64887   6  6.70552   6  6.70552
 15  0.20502 -0.73276  0.64887   6  6.70552   6  6.70552
 16 -0.85389  0.33173  0.40102   6  6.70552   6  6.70552
 17 -0.85389 -0.33173  0.40102   6  6.70552   6  6.70552
 18  0.85389  0.33173  0.40102   6  6.70552   6  6.70552
 19  0.85389 -0.33173  0.40102   6  6.70552   6  6.70552
 20  0.40102  0.85389  0.33173   6  6.70552   6  6.70552
 21 -0.40102  0.85389  0.33173   6  6.70552   6  6.70552
 22 -0.40102 -0.85389  0.33173   6  6.70552   6  6.70552
 23  0.40102 -0.85389  0.33173   6  6.70552   6  6.70552
 24 -0.73276  0.64887  0.20502   6  6.70552   6  6.70552
 25 -0.73276 -0.64887  0.20502   6  6.70552   6  6.70552
 26  0.73276  0.64887  0.20502   6  6.70552   6  6.70552
 27  0.73276 -0.64887  0.20502   6  6.70552   6  6.70552
 28 -0.98060  0.00000  0.19600   6  6.70552   6  6.70552
 29  0.98060  0.00000  0.19600   6  6.70552   6  6.70552
 30 -0.19600  0.98060  0.00000   6  6.70552   6  6.70552
 31 -0.19600 -0.98060  0.00000   6  6.70552   6  6.70552
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
Determineing angular grid in GetAxMax  LmAx =   25  LMaxA =   15  LMaxAb =   50
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 =        35.1220  Delta time =        33.8997 End SymGen

----------------------------------------------------------------------
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)
 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 =        83.2425  Delta time =        48.1205 End SymGen

+ Command ExpOrb
+

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

Maximum R in the grid (RMax) =    14.00000
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   30.0
In regions controlled by the wave length (HFacWave) =  120.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV
Factor to increase grid by (GridFac) =     1

    1  Center at =     0.00000  Alpha Max = 0.10000E+01
    2  Center at =     6.70552  Alpha Max = 0.17226E+03

Generated Grid

  irg  nin  ntot      step          R end
    1   32    32    0.10541E-01     0.33731
    2   64    96    0.10990E-01     1.04065
    3   64   160    0.10990E-01     1.74400
    4   64   224    0.10990E-01     2.44734
    5   64   288    0.10990E-01     3.15069
    6   64   352    0.10990E-01     3.85403
    7   64   416    0.10990E-01     4.55738
    8   64   480    0.10990E-01     5.26072
    9   64   544    0.10990E-01     5.96407
   10   32   576    0.10990E-01     6.31574
   11    8   584    0.10200E-01     6.39734
   12    8   592    0.80634E-02     6.46184
   13    8   600    0.63756E-02     6.51285
   14    8   608    0.50411E-02     6.55318
   15    8   616    0.39859E-02     6.58507
   16    8   624    0.31516E-02     6.61028
   17    8   632    0.24919E-02     6.63021
   18    8   640    0.19703E-02     6.64598
   19    8   648    0.15579E-02     6.65844
   20    8   656    0.12318E-02     6.66829
   21    8   664    0.97397E-03     6.67609
   22   32   696    0.80314E-03     6.70179
   23    8   704    0.46659E-03     6.70552
   24   32   736    0.80314E-03     6.73122
   25    8   744    0.85668E-03     6.73807
   26    8   752    0.10851E-02     6.74675
   27    8   760    0.13745E-02     6.75775
   28    8   768    0.17410E-02     6.77168
   29    8   776    0.22053E-02     6.78932
   30    8   784    0.27934E-02     6.81167
   31    8   792    0.35383E-02     6.83997
   32    8   800    0.44818E-02     6.87583
   33    8   808    0.56770E-02     6.92124
   34    8   816    0.71909E-02     6.97877
   35    8   824    0.91084E-02     7.05164
   36    8   832    0.11537E-01     7.14394
   37   64   896    0.13657E-01     8.01796
   38   64   960    0.13657E-01     8.89199
   39   64  1024    0.13657E-01     9.76601
   40   64  1088    0.13657E-01    10.64004
   41   64  1152    0.13657E-01    11.51406
   42   64  1216    0.13657E-01    12.38809
   43   64  1280    0.13657E-01    13.26211
   44   48  1328    0.13657E-01    13.91763
   45    8  1336    0.10296E-01    14.00000
Time Now =        83.2438  Delta time =         0.0013 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) =   15
Parameter used to determine the cutoff points (PCutRd) =  0.10000000E-05 au
Maximum E used to determine grid (in eV) =       50.00000
Print flag (iprnfg) =    0
lmasymtyts =   12
 Actual value of lmasym found =     15
Number of regions of the same l expansion (NAngReg) =    8
Angular regions
    1 L =    2  from (    1)         0.01054  to (    7)         0.07379
    2 L =    3  from (    8)         0.08433  to (   15)         0.15811
    3 L =   10  from (   16)         0.16865  to (   23)         0.24244
    4 L =   15  from (   24)         0.25298  to (  447)         4.89806
    5 L =   20  from (  448)         4.90905  to (  455)         4.98598
    6 L =   25  from (  456)         4.99697  to (  944)         8.67348
    7 L =   20  from (  945)         8.68714  to ( 1328)        13.91763
    8 L =   15  from ( 1329)        13.92793  to ( 1336)        14.00000

For analytic integrations ntheta =     28  nphi =     28
For numerical integrations ntheti =     52 nphii =     52
Last grid points by processor WorkExp =     1.500
Proc id =   -1  Last grid point =       1
Proc id =    0  Last grid point =     152
Proc id =    1  Last grid point =     288
Proc id =    2  Last grid point =     424
Proc id =    3  Last grid point =     504
Proc id =    4  Last grid point =     568
Proc id =    5  Last grid point =     632
Proc id =    6  Last grid point =     696
Proc id =    7  Last grid point =     760
Proc id =    8  Last grid point =     824
Proc id =    9  Last grid point =     888
Proc id =   10  Last grid point =     944
Proc id =   11  Last grid point =    1024
Proc id =   12  Last grid point =    1104
Proc id =   13  Last grid point =    1184
Proc id =   14  Last grid point =    1264
Proc id =   15  Last grid point =    1336
Time Now =        87.3179  Delta time =         4.0740 End AngGCt

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


 R of maximum density
     1  T2G   1 at max irg =   88  r =   6.70552
     2  T2G   2 at max irg =   88  r =   6.70552
     3  T2G   3 at max irg =   88  r =   6.70552
     4  HU    1 at max irg =   88  r =   6.70552
     5  HU    2 at max irg =   88  r =   6.70552
     6  HU    3 at max irg =   88  r =   6.70552
     7  HU    4 at max irg =   88  r =   6.70552
     8  HU    5 at max irg =   88  r =   6.70552
     9  GU    1 at max irg =   88  r =   6.70552
    10  GU    2 at max irg =   88  r =   6.70552
    11  GU    3 at max irg =   88  r =   6.70552
    12  GU    4 at max irg =   88  r =   6.70552
    13  T1G   1 at max irg =   88  r =   6.70552
    14  T1G   2 at max irg =   88  r =   6.70552
    15  T1G   3 at max irg =   88  r =   6.70552
    16  GG    1 at max irg =   88  r =   6.70552
    17  GG    2 at max irg =   88  r =   6.70552
    18  GG    3 at max irg =   88  r =   6.70552
    19  GG    4 at max irg =   88  r =   6.70552
    20  HG    1 at max irg =   88  r =   6.70552
    21  HG    2 at max irg =   88  r =   6.70552
    22  HG    3 at max irg =   88  r =   6.70552
    23  HG    4 at max irg =   88  r =   6.70552
    24  HG    5 at max irg =   88  r =   6.70552
    25  HU    1 at max irg =   88  r =   6.70552
    26  HU    2 at max irg =   88  r =   6.70552
    27  HU    3 at max irg =   88  r =   6.70552
    28  HU    4 at max irg =   88  r =   6.70552
    29  HU    5 at max irg =   88  r =   6.70552
    30  T1U   1 at max irg =   88  r =   6.70552
    31  T1U   2 at max irg =   88  r =   6.70552
    32  T1U   3 at max irg =   88  r =   6.70552
    33  T2U   1 at max irg =   88  r =   6.70552
    34  T2U   2 at max irg =   88  r =   6.70552
    35  T2U   3 at max irg =   88  r =   6.70552
    36  GG    1 at max irg =   88  r =   6.70552
    37  GG    2 at max irg =   88  r =   6.70552
    38  GG    3 at max irg =   88  r =   6.70552
    39  GG    4 at max irg =   88  r =   6.70552
    40  HG    1 at max irg =   88  r =   6.70552
    41  HG    2 at max irg =   88  r =   6.70552
    42  HG    3 at max irg =   88  r =   6.70552
    43  HG    4 at max irg =   88  r =   6.70552
    44  HG    5 at max irg =   88  r =   6.70552
    45  GU    1 at max irg =   88  r =   6.70552
    46  GU    2 at max irg =   88  r =   6.70552
    47  GU    3 at max irg =   88  r =   6.70552
    48  GU    4 at max irg =   88  r =   6.70552
    49  T2U   1 at max irg =   88  r =   6.70552
    50  T2U   2 at max irg =   88  r =   6.70552
    51  T2U   3 at max irg =   88  r =   6.70552
    52  HG    1 at max irg =   88  r =   6.70552
    53  HG    2 at max irg =   88  r =   6.70552
    54  HG    3 at max irg =   88  r =   6.70552
    55  HG    4 at max irg =   88  r =   6.70552
    56  HG    5 at max irg =   88  r =   6.70552
    57  T1U   1 at max irg =   88  r =   6.70552
    58  T1U   2 at max irg =   88  r =   6.70552
    59  T1U   3 at max irg =   88  r =   6.70552
    60  AG    1 at max irg =   88  r =   6.70552
    61  AG    1 at max irg =   86  r =   6.69536
    62  T1U   1 at max irg =   87  r =   6.70179
    63  T1U   2 at max irg =   87  r =   6.70179
    64  T1U   3 at max irg =   87  r =   6.70179
    65  HG    1 at max irg =   87  r =   6.70179
    66  HG    2 at max irg =   87  r =   6.70179
    67  HG    3 at max irg =   87  r =   6.70179
    68  HG    4 at max irg =   87  r =   6.70179
    69  HG    5 at max irg =   87  r =   6.70179
    70  T2U   1 at max irg =   87  r =   6.70179
    71  T2U   2 at max irg =   87  r =   6.70179
    72  T2U   3 at max irg =   87  r =   6.70179
    73  GU    1 at max irg =   87  r =   6.70179
    74  GU    2 at max irg =   87  r =   6.70179
    75  GU    3 at max irg =   87  r =   6.70179
    76  GU    4 at max irg =   87  r =   6.70179
    77  HG    1 at max irg =   88  r =   6.70552
    78  HG    2 at max irg =   88  r =   6.70552
    79  HG    3 at max irg =   88  r =   6.70552
    80  HG    4 at max irg =   88  r =   6.70552
    81  HG    5 at max irg =   88  r =   6.70552
    82  GG    1 at max irg =   88  r =   6.70552
    83  GG    2 at max irg =   88  r =   6.70552
    84  GG    3 at max irg =   88  r =   6.70552
    85  GG    4 at max irg =   88  r =   6.70552
    86  HU    1 at max irg =   88  r =   6.70552
    87  HU    2 at max irg =   88  r =   6.70552
    88  HU    3 at max irg =   88  r =   6.70552
    89  HU    4 at max irg =   88  r =   6.70552
    90  HU    5 at max irg =   88  r =   6.70552
    91  T1U   1 at max irg =   89  r =   6.71194
    92  T1U   2 at max irg =   89  r =   6.71194
    93  T1U   3 at max irg =   89  r =   6.71194
    94  T2U   1 at max irg =   90  r =   6.71837
    95  T2U   2 at max irg =   90  r =   6.71837
    96  T2U   3 at max irg =   90  r =   6.71837
    97  HG    1 at max irg =   90  r =   6.71837
    98  HG    2 at max irg =   90  r =   6.71837
    99  HG    3 at max irg =   90  r =   6.71837
   100  HG    4 at max irg =   90  r =   6.71837
   101  HG    5 at max irg =   90  r =   6.71837
   102  T1G   1 at max irg =   89  r =   6.71194
   103  T1G   2 at max irg =   89  r =   6.71194
   104  T1G   3 at max irg =   89  r =   6.71194
   105  AG    1 at max irg =   96  r =   6.77168
   106  GG    1 at max irg =   91  r =   6.72479
   107  GG    2 at max irg =   91  r =   6.72479
   108  GG    3 at max irg =   91  r =   6.72479
   109  GG    4 at max irg =   91  r =   6.72479
   110  HU    1 at max irg =   90  r =   6.71837
   111  HU    2 at max irg =   90  r =   6.71837
   112  HU    3 at max irg =   90  r =   6.71837
   113  HU    4 at max irg =   90  r =   6.71837
   114  HU    5 at max irg =   90  r =   6.71837
   115  T1U   1 at max irg =   94  r =   6.74675
   116  T1U   2 at max irg =   94  r =   6.74675
   117  T1U   3 at max irg =   94  r =   6.74675
   118  T2U   1 at max irg =   95  r =   6.75775
   119  T2U   2 at max irg =   95  r =   6.75775
   120  T2U   3 at max irg =   95  r =   6.75775
   121  AG    1 at max irg =  108  r =   7.58095
   122  GU    1 at max irg =   94  r =   6.74675
   123  GU    2 at max irg =   94  r =   6.74675
   124  GU    3 at max irg =   94  r =   6.74675
   125  GU    4 at max irg =   94  r =   6.74675
   126  HG    1 at max irg =   96  r =   6.77168
   127  HG    2 at max irg =   96  r =   6.77168
   128  HG    3 at max irg =   96  r =   6.77168
   129  HG    4 at max irg =   96  r =   6.77168
   130  HG    5 at max irg =   96  r =   6.77168
   131  T1U   1 at max irg =  109  r =   7.69020
   132  T1U   2 at max irg =  109  r =   7.69020
   133  T1U   3 at max irg =  109  r =   7.69020
   134  GG    1 at max irg =   95  r =   6.75775
   135  GG    2 at max irg =   95  r =   6.75775
   136  GG    3 at max irg =   95  r =   6.75775
   137  GG    4 at max irg =   95  r =   6.75775
   138  T2G   1 at max irg =   94  r =   6.74675
   139  T2G   2 at max irg =   94  r =   6.74675
   140  T2G   3 at max irg =   94  r =   6.74675
   141  GU    1 at max irg =   96  r =   6.77168
   142  GU    2 at max irg =   96  r =   6.77168
   143  GU    3 at max irg =   96  r =   6.77168
   144  GU    4 at max irg =   96  r =   6.77168
   145  HG    1 at max irg =  109  r =   7.69020
   146  HG    2 at max irg =  109  r =   7.69020
   147  HG    3 at max irg =  109  r =   7.69020
   148  HG    4 at max irg =  109  r =   7.69020
   149  HG    5 at max irg =  109  r =   7.69020
   150  HG    1 at max irg =   97  r =   6.78932
   151  HG    2 at max irg =   97  r =   6.78932
   152  HG    3 at max irg =   97  r =   6.78932
   153  HG    4 at max irg =   97  r =   6.78932
   154  HG    5 at max irg =   97  r =   6.78932
   155  HU    1 at max irg =   97  r =   6.78932
   156  HU    2 at max irg =   97  r =   6.78932
   157  HU    3 at max irg =   97  r =   6.78932
   158  HU    4 at max irg =   97  r =   6.78932
   159  HU    5 at max irg =   97  r =   6.78932
   160  T2U   1 at max irg =  109  r =   7.69020
   161  T2U   2 at max irg =  109  r =   7.69020
   162  T2U   3 at max irg =  109  r =   7.69020
   163  GU    1 at max irg =  109  r =   7.69020
   164  GU    2 at max irg =  109  r =   7.69020
   165  GU    3 at max irg =  109  r =   7.69020
   166  GU    4 at max irg =  109  r =   7.69020
   167  GG    1 at max irg =  109  r =   7.69020
   168  GG    2 at max irg =  109  r =   7.69020
   169  GG    3 at max irg =  109  r =   7.69020
   170  GG    4 at max irg =  109  r =   7.69020
   171  HG    1 at max irg =  109  r =   7.69020
   172  HG    2 at max irg =  109  r =   7.69020
   173  HG    3 at max irg =  109  r =   7.69020
   174  HG    4 at max irg =  109  r =   7.69020
   175  HG    5 at max irg =  109  r =   7.69020
   176  HU    1 at max irg =  109  r =   7.69020
   177  HU    2 at max irg =  109  r =   7.69020
   178  HU    3 at max irg =  109  r =   7.69020
   179  HU    4 at max irg =  109  r =   7.69020
   180  HU    5 at max irg =  109  r =   7.69020

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
     4 -0.0000004550    5  0.0000007322    6  1.0000000000    7  0.0000004866
     8 -0.0000012575

Rotation coefficients for orbital     5  grp =    2 HU    2
     4 -0.0000006761    5 -1.0000000000    6  0.0000007322    7 -0.0000005717
     8 -0.0000007110

Rotation coefficients for orbital     6  grp =    2 HU    3
     4 -1.0000000000    5  0.0000006761    6 -0.0000004550    7  0.0000014602
     8 -0.0000002160

Rotation coefficients for orbital     7  grp =    2 HU    4
     4  0.0000011620    5  0.0000001220    6 -0.0000012471    7  0.6884612492
     8 -0.7252731267

Rotation coefficients for orbital     8  grp =    2 HU    5
     4  0.0000009103    5 -0.0000009041    6  0.0000005128    7  0.7252731267
     8  0.6884612492

Rotation coefficients for orbital     9  grp =    3 GU    1
     9 -0.0000010017   10  1.0000000000   11  0.0000016208   12  0.0000014807

Rotation coefficients for orbital    10  grp =    3 GU    2
     9 -0.0000014879   10  0.0000016208   11 -1.0000000000   12 -0.0000010013

Rotation coefficients for orbital    11  grp =    3 GU    3
     9 -1.0000000000   10 -0.0000010017   11  0.0000014879   12 -0.0000016219

Rotation coefficients for orbital    12  grp =    3 GU    4
     9 -0.0000016219   10 -0.0000014807   11 -0.0000010013   12  1.0000000000

Rotation coefficients for orbital    13  grp =    4 T1G   1
    13 -0.0000002179   14  0.0000001345   15  1.0000000000

Rotation coefficients for orbital    14  grp =    4 T1G   2
    13  1.0000000000   14 -0.0000002055   15  0.0000002179

Rotation coefficients for orbital    15  grp =    4 T1G   3
    13 -0.0000002055   14 -1.0000000000   15  0.0000001345

Rotation coefficients for orbital    16  grp =    5 GG    1
    16 -0.0000007281   17  0.0000011779   18  1.0000000000   19 -0.0000010834

Rotation coefficients for orbital    17  grp =    5 GG    2
    16  0.0000010814   17  1.0000000000   18 -0.0000011779   19 -0.0000007255

Rotation coefficients for orbital    18  grp =    5 GG    3
    16 -1.0000000000   17  0.0000010814   18 -0.0000007281   19  0.0000011811

Rotation coefficients for orbital    19  grp =    5 GG    4
    16 -0.0000011811   17 -0.0000007255   18 -0.0000010834   19 -1.0000000000

Rotation coefficients for orbital    20  grp =    6 HG    1
    20  0.0000001085   21 -0.0000003918   22  1.0000000000   23  0.0000002264
    24 -0.0000001345

Rotation coefficients for orbital    21  grp =    6 HG    2
    20  0.0000002671   21 -0.0000000648   22  0.0000002264   23 -1.0000000000
    24 -0.0000002120

Rotation coefficients for orbital    22  grp =    6 HG    3
    20 -0.0000003054   21 -0.0000003152   22 -0.0000001345   23  0.0000002120
    24 -1.0000000000

Rotation coefficients for orbital    23  grp =    6 HG    4
    20 -0.7183117985   21  0.6957213236   22  0.0000003505   23 -0.0000002370
    24  0.0000000001

Rotation coefficients for orbital    24  grp =    6 HG    5
    20  0.6957213236   21  0.7183117985   22  0.0000002059   23  0.0000001393
    24 -0.0000004389

Rotation coefficients for orbital    25  grp =    7 HU    1
    25 -0.0000001381   26 -1.0000000000   27  0.0000002202   28  0.0000004045
    29  0.0000000100

Rotation coefficients for orbital    26  grp =    7 HU    2
    25 -0.0000002024   26  0.0000002202   27  1.0000000000   28  0.0000001418
    29 -0.0000002342

Rotation coefficients for orbital    27  grp =    7 HU    3
    25  1.0000000000   26 -0.0000001381   27  0.0000002024   28  0.0000002148
    29  0.0000003860

Rotation coefficients for orbital    28  grp =    7 HU    4
    25  0.0000003508   26 -0.0000003750   27  0.0000000368   28 -0.9172119235
    29 -0.3983996578

Rotation coefficients for orbital    29  grp =    7 HU    5
    25  0.0000002685   26  0.0000001520   27 -0.0000002713   28  0.3983996578
    29 -0.9172119235

Rotation coefficients for orbital    30  grp =    8 T1U   1
    30  1.0000000000   31  0.0000001384   32 -0.0000002189

Rotation coefficients for orbital    31  grp =    8 T1U   2
    30 -0.0000002189   31  0.0000002016   32 -1.0000000000

Rotation coefficients for orbital    32  grp =    8 T1U   3
    30  0.0000001384   31 -1.0000000000   32 -0.0000002016

Rotation coefficients for orbital    33  grp =    9 T2U   1
    33  1.0000000000   34  0.0000000017   35 -0.0000000003

Rotation coefficients for orbital    34  grp =    9 T2U   2
    33  0.0000000003   34  0.0000000057   35  1.0000000000

Rotation coefficients for orbital    35  grp =    9 T2U   3
    33 -0.0000000017   34  1.0000000000   35 -0.0000000057

Rotation coefficients for orbital    36  grp =   10 GG    1
    36 -0.0000013848   37 -1.0000000000   38 -0.0000015175   39  0.0000009333

Rotation coefficients for orbital    37  grp =   10 GG    2
    36 -0.0000009416   37  0.0000015175   38 -1.0000000000   39 -0.0000013898

Rotation coefficients for orbital    38  grp =   10 GG    3
    36  0.0000015072   37  0.0000009333   38 -0.0000013898   39  1.0000000000

Rotation coefficients for orbital    39  grp =   10 GG    4
    36 -1.0000000000   37  0.0000013848   38  0.0000009416   39  0.0000015072

Rotation coefficients for orbital    40  grp =   11 HG    1
    40  1.0000000000   41 -0.0000001146   42  0.0000000712   43 -0.0000000417
    44  0.0000002124

Rotation coefficients for orbital    41  grp =   11 HG    2
    40 -0.0000001146   41 -1.0000000000   42  0.0000000982   43 -0.0000001366
    44  0.0000000520

Rotation coefficients for orbital    42  grp =   11 HG    3
    40  0.0000000712   41 -0.0000000982   42 -1.0000000000   43  0.0000001795
    44  0.0000001464

Rotation coefficients for orbital    43  grp =   11 HG    4
    40 -0.0000001918   41  0.0000001261   42  0.0000000019   43 -0.6256233279
    44  0.7801252794

Rotation coefficients for orbital    44  grp =   11 HG    5
    40 -0.0000001004   41 -0.0000000741   42  0.0000002317   43  0.7801252794
    44  0.6256233279

Rotation coefficients for orbital    45  grp =   12 GU    1
    45 -0.0000008050   46  1.0000000000   47  0.0000004960   48  0.0000007301

Rotation coefficients for orbital    46  grp =   12 GU    2
    45 -1.0000000000   46 -0.0000008050   47  0.0000007449   48 -0.0000004961

Rotation coefficients for orbital    47  grp =   12 GU    3
    45 -0.0000007449   46  0.0000004960   47 -1.0000000000   48 -0.0000008056

Rotation coefficients for orbital    48  grp =   12 GU    4
    45  0.0000004961   46  0.0000007301   47  0.0000008056   48 -1.0000000000

Rotation coefficients for orbital    49  grp =   13 T2U   1
    49 -0.0000000008   50  0.0000000006   51 -1.0000000000

Rotation coefficients for orbital    50  grp =   13 T2U   2
    49 -0.0000000032   50  1.0000000000   51  0.0000000006

Rotation coefficients for orbital    51  grp =   13 T2U   3
    49  1.0000000000   50  0.0000000032   51 -0.0000000008

Rotation coefficients for orbital    52  grp =   14 HG    1
    52 -0.0000005000   53  0.0000006362   54 -0.0000002737   55  0.0000004429
    56  1.0000000000

Rotation coefficients for orbital    53  grp =   14 HG    2
    52 -0.0000005418   53 -0.0000000777   54 -0.0000004046   55 -1.0000000000
    56  0.0000004429

Rotation coefficients for orbital    54  grp =   14 HG    3
    52  0.0000003294   53  0.0000008222   54 -1.0000000000   55  0.0000004046
    56 -0.0000002737

Rotation coefficients for orbital    55  grp =   14 HG    4
    52  0.9282578574   53 -0.3719372933   54  0.0000000000   55 -0.0000004741
    56  0.0000007008

Rotation coefficients for orbital    56  grp =   14 HG    5
    52 -0.3719372933   53 -0.9282578574   54 -0.0000008857   55  0.0000002737
    56  0.0000004046

Rotation coefficients for orbital    57  grp =   15 T1U   1
    57  0.0000037559   58  1.0000000000   59 -0.0000023283

Rotation coefficients for orbital    58  grp =   15 T1U   2
    57 -1.0000000000   58  0.0000037559   59 -0.0000034466

Rotation coefficients for orbital    59  grp =   15 T1U   3
    57  0.0000034466   58 -0.0000023283   59 -1.0000000000

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

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

Rotation coefficients for orbital    62  grp =   18 T1U   1
    62  0.0000004429   63 -1.0000000000   64 -0.0000002737

Rotation coefficients for orbital    63  grp =   18 T1U   2
    62  1.0000000000   63  0.0000004429   64 -0.0000004046

Rotation coefficients for orbital    64  grp =   18 T1U   3
    62  0.0000004046   63 -0.0000002737   64  1.0000000000

Rotation coefficients for orbital    65  grp =   19 HG    1
    65  1.0000000000   66 -0.0000002737   67  0.0000004429   68 -0.0000001353
    69 -0.0000007978

Rotation coefficients for orbital    66  grp =   19 HG    2
    65  0.0000004429   66 -0.0000004046   67 -1.0000000000   68  0.0000004216
    69 -0.0000003491

Rotation coefficients for orbital    67  grp =   19 HG    3
    65 -0.0000002737   66 -1.0000000000   67  0.0000004046   68 -0.0000008303
    69 -0.0000003083

Rotation coefficients for orbital    68  grp =   19 HG    4
    65  0.0000007008   66  0.0000000000   67 -0.0000004741   68 -0.3481036667
    69  0.9374560455

Rotation coefficients for orbital    69  grp =   19 HG    5
    65  0.0000004046   66 -0.0000008857   67  0.0000002737   68  0.9374560455
    69  0.3481036667

Rotation coefficients for orbital    70  grp =   20 T2U   1
    70 -0.0000000003   71 -1.0000000000   72  0.0000000002

Rotation coefficients for orbital    71  grp =   20 T2U   2
    70  1.0000000000   71 -0.0000000003   72  0.0000000001

Rotation coefficients for orbital    72  grp =   20 T2U   3
    70 -0.0000000001   71  0.0000000002   72  1.0000000000

Rotation coefficients for orbital    73  grp =   21 GU    1
    73 -0.0000004046   74  0.0000004430   75  1.0000000000   76 -0.0000002738

Rotation coefficients for orbital    74  grp =   21 GU    2
    73  0.0000002737   74 -1.0000000000   75  0.0000004430   76 -0.0000004043

Rotation coefficients for orbital    75  grp =   21 GU    3
    73  0.0000004429   74  0.0000004043   75 -0.0000002738   76 -1.0000000000

Rotation coefficients for orbital    76  grp =   21 GU    4
    73 -1.0000000000   74 -0.0000002737   75 -0.0000004046   76 -0.0000004429

Rotation coefficients for orbital    77  grp =   22 HG    1
    77 -1.0000000000   78  0.0000005907   79 -0.0000003649   80 -0.0000003124
    81 -0.0000010326

Rotation coefficients for orbital    78  grp =   22 HG    2
    77  0.0000005907   78  1.0000000000   79 -0.0000005386   80 -0.0000007111
    81 -0.0000001657

Rotation coefficients for orbital    79  grp =   22 HG    3
    77 -0.0000003649   78  0.0000005386   79  1.0000000000   80  0.0000008081
    81 -0.0000008607

Rotation coefficients for orbital    80  grp =   22 HG    4
    77  0.0000009341   78 -0.0000006320   79  0.0000000008   80 -0.7294867725
    81 -0.6839949186

Rotation coefficients for orbital    81  grp =   22 HG    5
    77  0.0000005396   78  0.0000003655   79 -0.0000011806   80  0.6839949186
    81 -0.7294867725

Rotation coefficients for orbital    82  grp =   23 GG    1
    82  1.0000000000   83  0.0000007381   84  0.0000004562   85 -0.0000006743

Rotation coefficients for orbital    83  grp =   23 GG    2
    82  0.0000007381   83 -1.0000000000   84 -0.0000006744   85 -0.0000004567

Rotation coefficients for orbital    84  grp =   23 GG    3
    82  0.0000004562   83  0.0000006744   84 -1.0000000000   85  0.0000007372

Rotation coefficients for orbital    85  grp =   23 GG    4
    82  0.0000006743   83 -0.0000004567   84  0.0000007372   85  1.0000000000

Rotation coefficients for orbital    86  grp =   24 HU    1
    86 -0.0000001945   87  0.0000003548   88 -1.0000000000   89  0.0000002218
    90 -0.0000001367

Rotation coefficients for orbital    87  grp =   24 HU    2
    86 -0.0000002736   87  0.0000000060   88  0.0000002218   89  1.0000000000
    90 -0.0000002023

Rotation coefficients for orbital    88  grp =   24 HU    3
    86  0.0000002298   87  0.0000003785   88 -0.0000001367   89  0.0000002023
    90  1.0000000000

Rotation coefficients for orbital    89  grp =   24 HU    4
    86  0.1131424373   87 -0.9935787784   88 -0.0000003745   89  0.0000000370
    90  0.0000003501

Rotation coefficients for orbital    90  grp =   24 HU    5
    86 -0.9935787784   87 -0.1131424373   88  0.0000001531   89 -0.0000002712
    90  0.0000002712

Rotation coefficients for orbital    91  grp =   25 T1U   1
    91  0.0000006841   92 -0.0000011074   93 -1.0000000000

Rotation coefficients for orbital    92  grp =   25 T1U   2
    91  0.0000010117   92  1.0000000000   93 -0.0000011074

Rotation coefficients for orbital    93  grp =   25 T1U   3
    91  1.0000000000   92 -0.0000010117   93  0.0000006841

Rotation coefficients for orbital    94  grp =   26 T2U   1
    94 -0.0000000004   95  0.0000000000   96  1.0000000000

Rotation coefficients for orbital    95  grp =   26 T2U   2
    94  0.0000000003   95  1.0000000000   96  0.0000000000

Rotation coefficients for orbital    96  grp =   26 T2U   3
    94  1.0000000000   95 -0.0000000003   96  0.0000000004

Rotation coefficients for orbital    97  grp =   27 HG    1
    97  0.0000002222   98  1.0000000000   99 -0.0000001372  100 -0.0000003766
   101  0.0000001482

Rotation coefficients for orbital    98  grp =   27 HG    2
    97 -1.0000000000   98  0.0000002222   99 -0.0000002008  100 -0.0000000402
   101  0.0000002710

Rotation coefficients for orbital    99  grp =   27 HG    3
    97  0.0000002008   98 -0.0000001372   99 -1.0000000000  100 -0.0000003461
   101 -0.0000002755

Rotation coefficients for orbital   100  grp =   27 HG    4
    97 -0.0000002372   98  0.0000003503   99  0.0000000003  100  0.6222334895
   101 -0.7828317090

Rotation coefficients for orbital   101  grp =   27 HG    5
    97  0.0000001372   98  0.0000002026   99 -0.0000004424  100  0.7828317090
   101  0.6222334895

Rotation coefficients for orbital   102  grp =   28 T1G   1
   102  1.0000000000  103 -0.0000002208  104  0.0000001372

Rotation coefficients for orbital   103  grp =   28 T1G   2
   102  0.0000002208  103  1.0000000000  104 -0.0000002015

Rotation coefficients for orbital   104  grp =   28 T1G   3
   102  0.0000001372  103 -0.0000002015  104 -1.0000000000

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

Rotation coefficients for orbital   106  grp =   30 GG    1
   106  0.0000008098  107  1.0000000000  108  0.0000008858  109 -0.0000005469

Rotation coefficients for orbital   107  grp =   30 GG    2
   106  0.0000005468  107 -0.0000008858  108  1.0000000000  109  0.0000008093

Rotation coefficients for orbital   108  grp =   30 GG    3
   106 -0.0000008859  107 -0.0000005469  108  0.0000008093  109 -1.0000000000

Rotation coefficients for orbital   109  grp =   30 GG    4
   106  1.0000000000  107 -0.0000008098  108 -0.0000005468  109 -0.0000008859

Rotation coefficients for orbital   110  grp =   31 HU    1
   110  0.0000011326  111  0.0000007312  112 -0.0000004565  113  1.0000000000
   114  0.0000007387

Rotation coefficients for orbital   111  grp =   31 HU    2
   110 -0.0000000454  111  0.0000009115  112 -0.0000006739  113  0.0000007386
   114 -1.0000000000

Rotation coefficients for orbital   112  grp =   31 HU    3
   110  0.0000013139  111 -0.0000006728  112 -1.0000000000  113 -0.0000004565
   114  0.0000006739

Rotation coefficients for orbital   113  grp =   31 HU    4
   110  0.9828680646  111  0.1843105196  112  0.0000011674  113 -0.0000012480
   114  0.0000001234

Rotation coefficients for orbital   114  grp =   31 HU    5
   110  0.1843105196  111 -0.9828680646  112  0.0000009034  113  0.0000005099
   114 -0.0000009043

Rotation coefficients for orbital   115  grp =   32 T1U   1
   115  0.0000017719  116  0.0000010951  117  1.0000000000

Rotation coefficients for orbital   116  grp =   32 T1U   2
   115  1.0000000000  116  0.0000016179  117 -0.0000017719

Rotation coefficients for orbital   117  grp =   32 T1U   3
   115  0.0000016179  116 -1.0000000000  117  0.0000010951

Rotation coefficients for orbital   118  grp =   33 T2U   1
   118 -0.0000000002  119  1.0000000000  120  0.0000000000

Rotation coefficients for orbital   119  grp =   33 T2U   2
   118 -1.0000000000  119 -0.0000000002  120  0.0000000000

Rotation coefficients for orbital   120  grp =   33 T2U   3
   118  0.0000000000  119  0.0000000000  120 -1.0000000000

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

Rotation coefficients for orbital   122  grp =   35 GU    1
   122 -0.0000010789  123  1.0000000000  124  0.0000007297  125 -0.0000011811

Rotation coefficients for orbital   123  grp =   35 GU    2
   122  0.0000007300  123 -0.0000011811  124  0.0000010788  125 -1.0000000000

Rotation coefficients for orbital   124  grp =   35 GU    3
   122  0.0000011808  123  0.0000007297  124 -1.0000000000  125 -0.0000010788

Rotation coefficients for orbital   125  grp =   35 GU    4
   122  1.0000000000  123  0.0000010789  124  0.0000011808  125  0.0000007300

Rotation coefficients for orbital   126  grp =   36 HG    1
   126  1.0000000000  127 -0.0000004650  128 -0.0000007525  129  0.0000013713
   130  0.0000000987

Rotation coefficients for orbital   127  grp =   36 HG    2
   126  0.0000007525  127 -0.0000006875  128  1.0000000000  129  0.0000005219
   130 -0.0000007705

Rotation coefficients for orbital   128  grp =   36 HG    3
   126 -0.0000004650  127 -1.0000000000  128 -0.0000006875  129  0.0000006573
   130  0.0000013541

Rotation coefficients for orbital   129  grp =   36 HG    4
   126  0.0000011906  127 -0.0000000002  128  0.0000008059  129 -0.8996707826
   130  0.4365689899

Rotation coefficients for orbital   130  grp =   36 HG    5
   126  0.0000006875  127 -0.0000015052  128 -0.0000004653  129 -0.4365689899
   130 -0.8996707826

Rotation coefficients for orbital   131  grp =   37 T1U   1
   131  0.0000004429  132  1.0000000000  133 -0.0000002737

Rotation coefficients for orbital   132  grp =   37 T1U   2
   131  1.0000000000  132 -0.0000004429  133 -0.0000004046

Rotation coefficients for orbital   133  grp =   37 T1U   3
   131  0.0000004046  132  0.0000002737  133  1.0000000000

Rotation coefficients for orbital   134  grp =   38 GG    1
   134  1.0000000000  135  0.0000011811  136 -0.0000007300  137  0.0000010786

Rotation coefficients for orbital   135  grp =   38 GG    2
   134 -0.0000011811  135  1.0000000000  136  0.0000010787  137  0.0000007300

Rotation coefficients for orbital   136  grp =   38 GG    3
   134 -0.0000007300  135  0.0000010787  136 -1.0000000000  137 -0.0000011811

Rotation coefficients for orbital   137  grp =   38 GG    4
   134 -0.0000010786  135 -0.0000007300  136 -0.0000011811  137  1.0000000000

Rotation coefficients for orbital   138  grp =   39 T2G   1
   138  0.0000000001  139 -0.0000000001  140  1.0000000000

Rotation coefficients for orbital   139  grp =   39 T2G   2
   138  0.0000000000  139 -1.0000000000  140 -0.0000000001

Rotation coefficients for orbital   140  grp =   39 T2G   3
   138  1.0000000000  139  0.0000000000  140 -0.0000000001

Rotation coefficients for orbital   141  grp =   40 GU    1
   141 -0.0000000780  142 -0.0000000528  143 -0.0000000854  144  1.0000000000

Rotation coefficients for orbital   142  grp =   40 GU    2
   141  0.0000000528  142 -0.0000000778  143  1.0000000000  144  0.0000000854

Rotation coefficients for orbital   143  grp =   40 GU    3
   141  0.0000000854  142 -1.0000000000  143 -0.0000000778  144 -0.0000000528

Rotation coefficients for orbital   144  grp =   40 GU    4
   141 -1.0000000000  142 -0.0000000854  143  0.0000000528  144 -0.0000000780

Rotation coefficients for orbital   145  grp =   41 HG    1
   145  1.0000000000  146  0.0000002737  147  0.0000004429  148  0.0000004811
   149 -0.0000006506

Rotation coefficients for orbital   146  grp =   41 HG    2
   145  0.0000004429  146  0.0000004046  147 -1.0000000000  148 -0.0000002184
   149 -0.0000005019

Rotation coefficients for orbital   147  grp =   41 HG    3
   145 -0.0000002737  146  1.0000000000  147  0.0000004046  148  0.0000008800
   149  0.0000001000

Rotation coefficients for orbital   148  grp =   41 HG    4
   145  0.0000007008  146  0.0000000000  147 -0.0000004741  148 -0.1129380475
   149  0.9936020317

Rotation coefficients for orbital   149  grp =   41 HG    5
   145  0.0000004046  146  0.0000008857  147  0.0000002737  148 -0.9936020317
   149 -0.1129380475

Rotation coefficients for orbital   150  grp =   42 HG    1
   150  0.0000000420  151 -0.0000000055  152  0.0000000234  153  1.0000000000
   154  0.0000000143

Rotation coefficients for orbital   151  grp =   42 HG    2
   150  0.0000000174  151  0.0000000228  152 -1.0000000000  153  0.0000000234
   154  0.0000000212

Rotation coefficients for orbital   152  grp =   42 HG    3
   150  0.0000000179  151 -0.0000000428  152  0.0000000212  153 -0.0000000143
   154  1.0000000000

Rotation coefficients for orbital   153  grp =   42 HG    4
   150 -0.9229822123  151 -0.3848426116  152 -0.0000000248  153  0.0000000367
   154  0.0000000000

Rotation coefficients for orbital   154  grp =   42 HG    5
   150 -0.3848426116  151  0.9229822123  152  0.0000000143  153  0.0000000212
   154  0.0000000464

Rotation coefficients for orbital   155  grp =   43 HU    1
   155  1.0000000000  156  0.0000005167  157  0.0000003193  158 -0.0000008226
   159  0.0000004632

Rotation coefficients for orbital   156  grp =   43 HU    2
   155 -0.0000005167  156  1.0000000000  157  0.0000004720  158 -0.0000005496
   159 -0.0000003253

Rotation coefficients for orbital   157  grp =   43 HU    3
   155  0.0000003193  156  0.0000004720  157 -1.0000000000  158 -0.0000000112
   159  0.0000010333

Rotation coefficients for orbital   158  grp =   43 HU    4
   155  0.0000008738  156  0.0000000862  157 -0.0000008169  158  0.6208757752
   159 -0.7839089691

Rotation coefficients for orbital   159  grp =   43 HU    5
   155 -0.0000003573  156 -0.0000006328  157 -0.0000006328  158 -0.7839089691
   159 -0.6208757752

Rotation coefficients for orbital   160  grp =   44 T2U   1
   160 -1.0000000000  161  0.0000000000  162  0.0000000000

Rotation coefficients for orbital   161  grp =   44 T2U   2
   160  0.0000000000  161  1.0000000000  162  0.0000000000

Rotation coefficients for orbital   162  grp =   44 T2U   3
   160  0.0000000000  161  0.0000000000  162 -1.0000000000

Rotation coefficients for orbital   163  grp =   45 GU    1
   163 -0.0000004046  164 -0.0000002737  165  0.0000004428  166 -1.0000000000

Rotation coefficients for orbital   164  grp =   45 GU    2
   163  0.0000002737  164 -0.0000004046  165 -1.0000000000  166 -0.0000004428

Rotation coefficients for orbital   165  grp =   45 GU    3
   163  0.0000004429  164 -1.0000000000  165  0.0000004046  166  0.0000002737

Rotation coefficients for orbital   166  grp =   45 GU    4
   163 -1.0000000000  164 -0.0000004429  165 -0.0000002737  166  0.0000004046

Rotation coefficients for orbital   167  grp =   46 GG    1
   167 -1.0000000000  168  0.0000004562  169  0.0000007381  170 -0.0000006743

Rotation coefficients for orbital   168  grp =   46 GG    2
   167 -0.0000007381  168 -0.0000006743  169 -1.0000000000  170 -0.0000004562

Rotation coefficients for orbital   169  grp =   46 GG    3
   167 -0.0000004562  168 -1.0000000000  169  0.0000006743  170  0.0000007381

Rotation coefficients for orbital   170  grp =   46 GG    4
   167 -0.0000006743  168  0.0000007381  169 -0.0000004562  170  1.0000000000

Rotation coefficients for orbital   171  grp =   47 HG    1
   171 -0.0000003649  172  1.0000000000  173  0.0000005905  174 -0.0000007816
   175 -0.0000007437

Rotation coefficients for orbital   172  grp =   47 HG    2
   171 -0.0000005394  172 -0.0000005905  173  1.0000000000  174 -0.0000007001
   175  0.0000002063

Rotation coefficients for orbital   173  grp =   47 HG    3
   171  1.0000000000  172  0.0000003649  173  0.0000005394  174  0.0000002773
   175 -0.0000011479

Rotation coefficients for orbital   174  grp =   47 HG    4
   171  0.0000000000  172 -0.0000009343  173 -0.0000006321  174 -0.9720480185
   175 -0.2347821324

Rotation coefficients for orbital   175  grp =   47 HG    5
   171 -0.0000011809  172 -0.0000005394  173  0.0000003649  174  0.2347821324
   175 -0.9720480185

Rotation coefficients for orbital   176  grp =   48 HU    1
   176  0.0000001986  177  0.0000003525  178  0.0000002214  179 -0.0000001368
   180  1.0000000000

Rotation coefficients for orbital   177  grp =   48 HU    2
   176  0.0000002737  177  0.0000000028  178  1.0000000000  179 -0.0000002023
   180 -0.0000002214

Rotation coefficients for orbital   178  grp =   48 HU    3
   176 -0.0000002254  177  0.0000003812  178  0.0000002023  179  1.0000000000
   180  0.0000001368

Rotation coefficients for orbital   179  grp =   48 HU    4
   176 -0.1247321571  177 -0.9921904500  178  0.0000000370  179  0.0000003501
   180  0.0000003745

Rotation coefficients for orbital   180  grp =   48 HU    5
   176  0.9921904500  177 -0.1247321571  178 -0.0000002712  179  0.0000002712
   180 -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 =       180.6429  Delta time =        93.3250 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 =  0.55980054
Orbital     2 of  HU    1 symmetry normalization integral =  0.66235379
Orbital     3 of  GU    1 symmetry normalization integral =  0.61599901
Orbital     4 of  T1G   1 symmetry normalization integral =  0.63310123
Orbital     5 of  GG    1 symmetry normalization integral =  0.61441602
Orbital     6 of  HG    1 symmetry normalization integral =  0.63343841
Orbital     7 of  HU    1 symmetry normalization integral =  0.64016449
Orbital     8 of  T1U   1 symmetry normalization integral =  0.65908503
Orbital     9 of  T2U   1 symmetry normalization integral =  0.63353509
Orbital    10 of  GG    1 symmetry normalization integral =  0.62420662
Orbital    11 of  HG    1 symmetry normalization integral =  0.60230475
Orbital    12 of  GU    1 symmetry normalization integral =  0.62301083
Orbital    13 of  T2U   1 symmetry normalization integral =  0.60479301
Orbital    14 of  HG    1 symmetry normalization integral =  0.59945415
Orbital    15 of  T1U   1 symmetry normalization integral =  0.60300251
Orbital    16 of  AG    1 symmetry normalization integral =  0.59141670
Orbital    17 of  AG    1 symmetry normalization integral =  0.96222010
Orbital    18 of  T1U   1 symmetry normalization integral =  0.96352457
Orbital    19 of  HG    1 symmetry normalization integral =  0.96248373
Orbital    20 of  T2U   1 symmetry normalization integral =  0.96411182
Orbital    21 of  GU    1 symmetry normalization integral =  0.96560552
Orbital    22 of  HG    1 symmetry normalization integral =  0.96262206
Orbital    23 of  GG    1 symmetry normalization integral =  0.96444088
Orbital    24 of  HU    1 symmetry normalization integral =  0.96497432
Orbital    25 of  T1U   1 symmetry normalization integral =  0.97699924
Orbital    26 of  T2U   1 symmetry normalization integral =  0.98031073
Orbital    27 of  HG    1 symmetry normalization integral =  0.97371847
Orbital    28 of  T1G   1 symmetry normalization integral =  0.96668936
Orbital    29 of  AG    1 symmetry normalization integral =  0.99287937
Orbital    30 of  GG    1 symmetry normalization integral =  0.98192113
Orbital    31 of  HU    1 symmetry normalization integral =  0.97574555
Orbital    32 of  T1U   1 symmetry normalization integral =  0.98970671
Orbital    33 of  T2U   1 symmetry normalization integral =  0.99074824
Orbital    34 of  AG    1 symmetry normalization integral =  0.99729427
Orbital    35 of  GU    1 symmetry normalization integral =  0.98461268
Orbital    36 of  HG    1 symmetry normalization integral =  0.98686850
Orbital    37 of  T1U   1 symmetry normalization integral =  0.99764296
Orbital    38 of  GG    1 symmetry normalization integral =  0.98314197
Orbital    39 of  T2G   1 symmetry normalization integral =  0.98360666
Orbital    40 of  GU    1 symmetry normalization integral =  0.98487112
Orbital    41 of  HG    1 symmetry normalization integral =  0.99764496
Orbital    42 of  HG    1 symmetry normalization integral =  0.98354899
Orbital    43 of  HU    1 symmetry normalization integral =  0.98771768
Orbital    44 of  T2U   1 symmetry normalization integral =  0.99810423
Orbital    45 of  GU    1 symmetry normalization integral =  0.99814074
Orbital    46 of  GG    1 symmetry normalization integral =  0.99797980
Orbital    47 of  HG    1 symmetry normalization integral =  0.99768524
Orbital    48 of  HU    1 symmetry normalization integral =  0.99802771
Time Now =       202.8592  Delta time =        22.2163 End ExpOrb

+ Command GetPot
+

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

Total density =    360.00006916
Time Now =       204.8840  Delta time =         2.0248 End Den

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

 vasymp =  0.36000007E+03 facnorm =  0.99999981E+00
Time Now =       204.8916  Delta time =         0.0076 Electronic part
Time Now =       205.0974  Delta time =         0.2058 End StPot

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

Time Now =       205.2100  Delta time =         0.1126 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 =       205.3373  Delta time =         0.1274 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
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    6
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    50
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
Maximum in the asymptotic region (lpasym) =   15
Number of partial waves in the asymptotic region (npasym) =    4
Number of orthogonality constraints (NOrthUse) =    0
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) =   15
Higest l used in the asymptotic potential (lpzb) =   30
Time Now =       205.8256  Delta time =         0.4883 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
 i =  1  lval =   4  stpote = -0.67362531E+02
 i =  2  lval =   3  stpote =  0.31224123E-02
 i =  3  lval =   3  stpote = -0.13577337E-01
 i =  4  lval =   5  stpote =  0.34166149E+00
Number of asymptotic regions =      12
Final point in integration =   0.16216034E+03
Iter =   1 c.s. =     34.74394757 angs^2  rmsk=     0.81319792
Iter =   2 c.s. =     37.91011346 angs^2  rmsk=     0.16185729
Iter =   3 c.s. =     38.22181844 angs^2  rmsk=     0.01967607
Iter =   4 c.s. =     38.20582469 angs^2  rmsk=     0.00103070
Iter =   5 c.s. =     38.20687289 angs^2  rmsk=     0.00006748
Iter =   6 c.s. =     38.20687060 angs^2  rmsk=     0.00000015
Iter =   7 c.s. =     38.20687062 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.19875292E+01 0.10396290E-02
     ROW  2
  0.10396288E-02 0.44394267E-02
 eigenphases
  0.4438853E-02  0.1104642E+01
 eigenphase sum 0.110908E+01  scattering length=  -7.41295
 eps+pi 0.425067E+01  eps+2*pi 0.739227E+01

Iter =   7 c.s. =     38.20687062 angs^2  rmsk=     0.00000000
Time Now =       419.9978  Delta time =       214.1722 End ScatStab
Time Now =       420.0059  Delta time =         0.0080 Finalize