/scratch2/people/lucchese/polyangd/tests/test09.job
test09 - sf6, CADPAC output, polarization potential
       - view virtual orbitals
Thu Jan 25 16:12:59 CST 2001
0.064u 0.056s 0:00.15 73.3% 0+0k 2+0io 0pf+0w

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

wrkdir = tst09.155518
Moving to /scratch2/lucchese/tst09.155518

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


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

 PtGrp  'Oh'   # point group to use
 DoSym  'yes'  # compute the blms
 LMax   15     # maximum l to be used for wave functions
 LMaxI  40     # maximum l value used to determine numerical angular grids
 LMaxA  12     # maximum l included at large r
 LMax2  30     # maximum l to be used for potentials
 PrintFlag 0   # no extra printing
 MMax   -1     # maximum m to use (-1 means use LMax)
 MMaxI  -1     # maximum m to use in angular integrations (-1 means us LMaxI)
 ECenter  0.0 0.0 0.0 # center for exapnding about
 RMax   14.0   # maximum R in inner grid
 EMax  50.0    # EMax, maximum asymptotic energy in eV
 PCutRd  1.0e-8  # cutoff factor used in the radial grids
 CnvOrbSel -1  # get all orbitals
 ExpOrbSel 17 20 # get orbitals 36 through 44

**********************************************************************
Convert - Convert file /scratch2/people/lucchese/polyangd/tests/test09.cad
          using the cad conversion program
**********************************************************************


----------------------------------------------------------------------
cadcnv - CADPAC conversion program
----------------------------------------------------------------------

 Begining timer Thu Jan 25 16:13:00 2001
 Unit which contains output from CADPAC V5.2 (iuin) =   50
 Output unit for geometry information (iugeom) =   51
 Output unit for orbital information (iuorb) =   82
 Expansion center is (in atomic units) -
     0.0000000000   0.0000000000   0.0000000000
 Convert CADPAC output Thu Jan 25 16:13:00 2001
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Thu Jan 25 16:13:00 CST 2001
0.110u 0.109s 0:00.26 80.7% 0+0k 2+3io 0pf+0w

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


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

 Begining timer Thu Jan 25 16:13:00 2001
 lmax =   30
 iuout (unit to put out final bs formatted) =   42
 iumatrep (unit for output of matrix representation of the group    0
 iprnfg =    0
 calculation type (calctp) = table
 representation form (rtype) = real
 Number of redundant theta regions (1 or 2) (nthd) =    2
 Number of redundant phi regions (1, 2, or 4) (nphid) =    4
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AG        1         1        136       1  1  1  1  1  1  1
 B1G       1         2        120       1 -1 -1  1  1 -1 -1
 B2G       1         3        120      -1  1 -1  1 -1  1 -1
 B3G       1         4        120      -1 -1  1  1 -1 -1  1
 AU        1         5        105       1  1  1 -1 -1 -1 -1
 B1U       1         6        120       1 -1 -1 -1 -1  1  1
 B2U       1         7        120      -1  1 -1 -1  1 -1  1
 B3U       1         8        120      -1 -1  1 -1  1  1 -1
 Generate blms Thu Jan 25 16:13:01 2001
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     1.0

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

 Begining timer Thu Jan 25 16:13:01 2001
 lmax =   15
 iuout (unit to put out final bs formatted) =   40
 iumatrep (unit for output of matrix representation of the group   43
 iprnfg =    0
 calculation type (calctp) = compute
 representation form (rtype) = real
 Number of redundant theta regions (1 or 2) (nthd) =    2
 Number of redundant phi regions (1, 2, or 4) (nphid) =    4
 The representation is expected to be real
 Symmetry Information
 Number of symmetry operations =    48
 symmetry operations
   1   0.000000E+00   0.000000E+00   0.100000E+01   0.000000E+00   0.000000E+00
   2   0.100000E+01   0.100000E+01   0.100000E+01   0.120000E+03   0.200000E+01
   3  -0.100000E+01  -0.100000E+01   0.100000E+01   0.120000E+03   0.200000E+01
   4   0.100000E+01  -0.100000E+01  -0.100000E+01   0.120000E+03   0.200000E+01
   5  -0.100000E+01   0.100000E+01  -0.100000E+01   0.120000E+03   0.200000E+01
   6   0.100000E+01   0.100000E+01   0.100000E+01  -0.120000E+03   0.200000E+01
   7  -0.100000E+01  -0.100000E+01   0.100000E+01  -0.120000E+03   0.200000E+01
   8   0.100000E+01  -0.100000E+01  -0.100000E+01  -0.120000E+03   0.200000E+01
   9  -0.100000E+01   0.100000E+01  -0.100000E+01  -0.120000E+03   0.200000E+01
  10   0.100000E+01   0.100000E+01   0.000000E+00   0.180000E+03   0.200000E+01
  11   0.100000E+01  -0.100000E+01   0.000000E+00   0.180000E+03   0.200000E+01
  12   0.100000E+01   0.000000E+00   0.100000E+01   0.180000E+03   0.200000E+01
  13   0.100000E+01   0.000000E+00  -0.100000E+01   0.180000E+03   0.200000E+01
  14   0.000000E+00   0.100000E+01   0.100000E+01   0.180000E+03   0.200000E+01
  15   0.000000E+00   0.100000E+01  -0.100000E+01   0.180000E+03   0.200000E+01
  16   0.100000E+01   0.000000E+00   0.000000E+00   0.900000E+02   0.200000E+01
  17   0.000000E+00   0.100000E+01   0.000000E+00   0.900000E+02   0.200000E+01
  18   0.000000E+00   0.000000E+00   0.100000E+01   0.900000E+02   0.200000E+01
  19   0.100000E+01   0.000000E+00   0.000000E+00  -0.900000E+02   0.200000E+01
  20   0.000000E+00   0.100000E+01   0.000000E+00  -0.900000E+02   0.200000E+01
  21   0.000000E+00   0.000000E+00   0.100000E+01  -0.900000E+02   0.200000E+01
  22   0.100000E+01   0.000000E+00   0.000000E+00   0.180000E+03   0.200000E+01
  23   0.000000E+00   0.100000E+01   0.000000E+00   0.180000E+03   0.200000E+01
  24   0.000000E+00   0.000000E+00   0.100000E+01   0.180000E+03   0.200000E+01
  25   0.000000E+00   0.000000E+00   0.100000E+01   0.180000E+03   0.300000E+01
  26   0.100000E+01   0.000000E+00   0.000000E+00   0.900000E+02   0.300000E+01
  27   0.000000E+00   0.100000E+01   0.000000E+00   0.900000E+02   0.300000E+01
  28   0.000000E+00   0.000000E+00   0.100000E+01   0.900000E+02   0.300000E+01
  29   0.100000E+01   0.000000E+00   0.000000E+00  -0.900000E+02   0.300000E+01
  30   0.000000E+00   0.100000E+01   0.000000E+00  -0.900000E+02   0.300000E+01
  31   0.000000E+00   0.000000E+00   0.100000E+01  -0.900000E+02   0.300000E+01
  32   0.100000E+01   0.100000E+01   0.100000E+01   0.600000E+02   0.300000E+01
  33  -0.100000E+01  -0.100000E+01   0.100000E+01   0.600000E+02   0.300000E+01
  34   0.100000E+01  -0.100000E+01  -0.100000E+01   0.600000E+02   0.300000E+01
  35  -0.100000E+01   0.100000E+01  -0.100000E+01   0.600000E+02   0.300000E+01
  36   0.100000E+01   0.100000E+01   0.100000E+01  -0.600000E+02   0.300000E+01
  37  -0.100000E+01  -0.100000E+01   0.100000E+01  -0.600000E+02   0.300000E+01
  38   0.100000E+01  -0.100000E+01  -0.100000E+01  -0.600000E+02   0.300000E+01
  39  -0.100000E+01   0.100000E+01  -0.100000E+01  -0.600000E+02   0.300000E+01
  40   0.100000E+01   0.000000E+00   0.000000E+00   0.000000E+00   0.100000E+01
  41   0.000000E+00   0.100000E+01   0.000000E+00   0.000000E+00   0.100000E+01
  42   0.000000E+00   0.000000E+00   0.100000E+01   0.000000E+00   0.100000E+01
  43   0.100000E+01   0.100000E+01   0.000000E+00   0.000000E+00   0.100000E+01
  44   0.100000E+01  -0.100000E+01   0.000000E+00   0.000000E+00   0.100000E+01
  45   0.100000E+01   0.000000E+00   0.100000E+01   0.000000E+00   0.100000E+01
  46   0.100000E+01   0.000000E+00  -0.100000E+01   0.000000E+00   0.100000E+01
  47   0.000000E+00   0.100000E+01   0.100000E+01   0.000000E+00   0.100000E+01
  48   0.000000E+00   0.100000E+01  -0.100000E+01   0.000000E+00   0.100000E+01
 The dimension of each irreducable representation is
    A1G   (  1)    A2G   (  1)    EG    (  2)    T1G   (  3)    T2G   (  3)
    A1U   (  1)    A2U   (  1)    EU    (  2)    T1U   (  3)    T2U   (  3)
 Number of symmetry operations in the abelian subgroup (excluding E) =    7
 The operations are -
    24    23    22    25    42    41    40
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A1G       1         1          8       1  1  1  1  1  1  1
 A2G       1         2          4       1  1  1  1  1  1  1
 EG        1         3         12       1  1  1  1  1  1  1
 EG        2         4         12       1  1  1  1  1  1  1
 T1G       1         5         12      -1 -1  1  1 -1 -1  1
 T1G       2         6         12      -1  1 -1  1 -1  1 -1
 T1G       3         7         12       1 -1 -1  1  1 -1 -1
 T2G       1         8         16      -1 -1  1  1 -1 -1  1
 T2G       2         9         16      -1  1 -1  1 -1  1 -1
 T2G       3        10         16       1 -1 -1  1  1 -1 -1
 A1U       1        11          3       1  1  1 -1 -1 -1 -1
 A2U       1        12          7       1  1  1 -1 -1 -1 -1
 EU        1        13          9       1  1  1 -1 -1 -1 -1
 EU        2        14          9       1  1  1 -1 -1 -1 -1
 T1U       1        15         20      -1 -1  1 -1  1  1 -1
 T1U       2        16         20      -1  1 -1 -1  1 -1  1
 T1U       3        17         20       1 -1 -1 -1 -1  1  1
 T2U       1        18         16      -1 -1  1 -1  1  1 -1
 T2U       2        19         16      -1  1 -1 -1  1 -1  1
 T2U       3        20         16       1 -1 -1 -1 -1  1  1
 Generate blms Thu Jan 25 16:13:19 2001
 delt cpu =    18.2  tot cpu =    18.2  tot wall =    18.0
Thu Jan 25 16:13:19 CST 2001
18.347u 0.318s 0:19.28 96.7% 0+0k 16+5io 0pf+0w

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

Thu Jan 25 16:13:20 CST 2001
0.081u 0.076s 0:00.16 93.7% 0+0k 0+0io 0pf+0w

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

Unit for geometry information (iUGeom) =   51
Unit fo basis function and orbital coefficients (iUOrb) =   82
Unit for the generated grid (iUGrd) =   54
Maximum R in the grid (RMax) =    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

    1  Center at =     0.00000  Alpha Max = 0.53313E+03
    2  Center at =     2.94840  Alpha Max = 0.16668E+03

Generated Grid

  irg  nin  ntot      step          R end
    1   32    32    0.45652E-03     0.01461
    2    8    40    0.48696E-03     0.01850
    3    8    48    0.61682E-03     0.02344
    4    8    56    0.78130E-03     0.02969
    5    8    64    0.98965E-03     0.03761
    6    8    72    0.12536E-02     0.04763
    7    8    80    0.15878E-02     0.06034
    8    8    88    0.20113E-02     0.07643
    9    8    96    0.25476E-02     0.09681
   10    8   104    0.32269E-02     0.12262
   11    8   112    0.40875E-02     0.15532
   12    8   120    0.51775E-02     0.19674
   13    8   128    0.65581E-02     0.24921
   14    8   136    0.83069E-02     0.31566
   15    8   144    0.10522E-01     0.39984
   16   64   208    0.10990E-01     1.10319
   17   64   272    0.10990E-01     1.80653
   18   64   336    0.10990E-01     2.50987
   19    8   344    0.10990E-01     2.59779
   20    8   352    0.91734E-02     2.67118
   21    8   360    0.72533E-02     2.72921
   22    8   368    0.57351E-02     2.77509
   23    8   376    0.45346E-02     2.81136
   24    8   384    0.35855E-02     2.84005
   25    8   392    0.28350E-02     2.86273
   26    8   400    0.22416E-02     2.88066
   27    8   408    0.17724E-02     2.89484
   28    8   416    0.14014E-02     2.90605
   29    8   424    0.11081E-02     2.91491
   30    8   432    0.87612E-03     2.92192
   31   32   464    0.81647E-03     2.94805
   32    8   472    0.43646E-04     2.94840
   33   32   504    0.81647E-03     2.97453
   34    8   512    0.87090E-03     2.98149
   35    8   520    0.11031E-02     2.99032
   36    8   528    0.13973E-02     3.00150
   37    8   536    0.17699E-02     3.01566
   38    8   544    0.22419E-02     3.03359
   39    8   552    0.28397E-02     3.05631
   40    8   560    0.35970E-02     3.08509
   41    8   568    0.45562E-02     3.12154
   42    8   576    0.57712E-02     3.16771
   43    8   584    0.73102E-02     3.22619
   44    8   592    0.92596E-02     3.30026
   45    8   600    0.11729E-01     3.39409
   46   64   664    0.13657E-01     4.26812
   47   64   728    0.13657E-01     5.14214
   48   64   792    0.13657E-01     6.01617
   49   64   856    0.13657E-01     6.89019
   50   64   920    0.13657E-01     7.76422
   51   64   984    0.13657E-01     8.63825
   52   64  1048    0.13657E-01     9.51227
   53   64  1112    0.13657E-01    10.38630
   54   64  1176    0.13657E-01    11.26032
   55   64  1240    0.13657E-01    12.13435
   56   64  1304    0.13657E-01    13.00837
   57   64  1368    0.13657E-01    13.88240
   58    8  1376    0.13657E-01    13.99165
   59    8  1384    0.10437E-02    14.00000

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

 Begining timer Thu Jan 25 16:13:20 2001
Maximum scattering l (lmaxs) =   15
Maximum scattering m (mmaxs) =   15
Maximum numerical integration l (lmaxi) =   40
Maximum numerical integration m (mmaxi) =   40
Minimum l to include in the asymptotic region (lmasym) =   12
Parameter used to determine the cutoff points (pcutar) =  0.10000000E-07
Input unit for full symmetry blms (iuins) =   40
Input unit for abelian sub-group blms (iuini) =   42
Unit for geometry information (iugeom) =   51
Unit for radial grid information (iugrd) =   54
Output unit for angular grid and functions (iuang) =   41
Output unit for angular grid cutoffs (iuanrd) =   62
Print flag (iprnfg) =    0
 Actual value of lmasym found =     15
Number of regions of the same l expansion (NAngReg) =   12
 Point group from iuins is Oh
 From iuins nthd =    2  nphid =    4  nabop =    7

 Number of radial functions in full symmetry
   1 Symmetry type A1G   1  Number of radial functions =      8
   2 Symmetry type A2G   1  Number of radial functions =      4
   3 Symmetry type EG    1  Number of radial functions =     12
   4 Symmetry type EG    2  Number of radial functions =     12
   5 Symmetry type T1G   1  Number of radial functions =     12
   6 Symmetry type T1G   2  Number of radial functions =     12
   7 Symmetry type T1G   3  Number of radial functions =     12
   8 Symmetry type T2G   1  Number of radial functions =     16
   9 Symmetry type T2G   2  Number of radial functions =     16
  10 Symmetry type T2G   3  Number of radial functions =     16
  11 Symmetry type A1U   1  Number of radial functions =      3
  12 Symmetry type A2U   1  Number of radial functions =      7
  13 Symmetry type EU    1  Number of radial functions =      9
  14 Symmetry type EU    2  Number of radial functions =      9
  15 Symmetry type T1U   1  Number of radial functions =     20
  16 Symmetry type T1U   2  Number of radial functions =     20
  17 Symmetry type T1U   3  Number of radial functions =     20
  18 Symmetry type T2U   1  Number of radial functions =     16
  19 Symmetry type T2U   2  Number of radial functions =     16
  20 Symmetry type T2U   3  Number of radial functions =     16

 Number of radial functions in abelian subgroup
   1 Symmetry type AG    1  Number of radial functions =    136
   2 Symmetry type B1G   1  Number of radial functions =    120
   3 Symmetry type B2G   1  Number of radial functions =    120
   4 Symmetry type B3G   1  Number of radial functions =    120
   5 Symmetry type AU    1  Number of radial functions =    105
   6 Symmetry type B1U   1  Number of radial functions =    120
   7 Symmetry type B2U   1  Number of radial functions =    120
   8 Symmetry type B3U   1  Number of radial functions =    120

 For analytic integrations ntheta =     16  nphi =     16
 For numerical integrations ntheti =     32 nphii =     31

 Maximum parameters needed
 Parameter         Value  Value Needed
     maxlm           120            20
    maxlma           680           136
    maxlmh           400            36
    maxthe            58            16
    maxphi           110            16
    maxthi           112            32
    maxpii           220            31
    maxfun          2601           256
    maxfub         10201           961
 Define angular grid Thu Jan 25 16:13:23 2001
 delt cpu =     3.5  tot cpu =     3.5  tot wall =     3.0
3.380u 0.422s 0:04.00 95.0% 0+0k 0+9io 0pf+0w

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

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for information about l cutoff regions (iuanrd) =   62
 Unit for basis function and orbital coefficients (iuorb) =  -82
 First orbital to expand (mofr) =    0
 Last orbital to expand (moto) =    0
 Output file for rotated and typed orbitals (iUOrbSym) =   52
 Begining timer Thu Jan 25 16:13:24 2001

 R of maximum density
     1  A1G   1 at max irg =   10  r =   0.06034
     2  A1G   1 at max irg =   59  r =   2.94840
     3  T1U   1 at max irg =   59  r =   2.94840
     4  T1U   2 at max irg =   59  r =   2.94840
     5  T1U   3 at max irg =   59  r =   2.94840
     6  EG    1 at max irg =   59  r =   2.94840
     7  EG    2 at max irg =   59  r =   2.94840
     8  A1G   1 at max irg =   18  r =   0.39984
     9  T1U   1 at max irg =   18  r =   0.39984
    10  T1U   2 at max irg =   18  r =   0.39984
    11  T1U   3 at max irg =   18  r =   0.39984
    12  A1G   1 at max irg =   43  r =   2.59779
    13  T1U   1 at max irg =   58  r =   2.94805
    14  T1U   2 at max irg =   58  r =   2.94805
    15  T1U   3 at max irg =   58  r =   2.94805
    16  EG    1 at max irg =   59  r =   2.94840
    17  EG    2 at max irg =   59  r =   2.94840
    18  A1G   1 at max irg =   76  r =   3.50335
    19  T1U   1 at max irg =   75  r =   3.39409
    20  T1U   2 at max irg =   75  r =   3.39409
    21  T1U   3 at max irg =   75  r =   3.39409
    22  T2G   1 at max irg =   67  r =   3.01566
    23  T2G   2 at max irg =   67  r =   3.01566
    24  T2G   3 at max irg =   67  r =   3.01566
    25  T2U   1 at max irg =   68  r =   3.03359
    26  T2U   2 at max irg =   68  r =   3.03359
    27  T2U   3 at max irg =   68  r =   3.03359
    28  EG    1 at max irg =   76  r =   3.50335
    29  EG    2 at max irg =   76  r =   3.50335
    30  T1G   1 at max irg =   68  r =   3.03359
    31  T1G   2 at max irg =   68  r =   3.03359
    32  T1G   3 at max irg =   68  r =   3.03359
    33  T1U   1 at max irg =   48  r =   2.84005
    34  T1U   2 at max irg =   48  r =   2.84005
    35  T1U   3 at max irg =   48  r =   2.84005
    36  A1G   1 at max irg =   43  r =   2.59779
    37  T1U   1 at max irg =   43  r =   2.59779
    38  T1U   2 at max irg =   43  r =   2.59779
    39  T1U   3 at max irg =   43  r =   2.59779
    40  T2G   1 at max irg =   30  r =   1.45486
    41  T2G   2 at max irg =   30  r =   1.45486
    42  T2G   3 at max irg =   30  r =   1.45486
    43  EG    1 at max irg =   29  r =   1.36694
    44  EG    2 at max irg =   29  r =   1.36694
    45  A1G   1 at max irg =   53  r =   2.91491

Rotation coefficients for orbital     1  grp =    1 A1G   1
     1  1.0000000000

Rotation coefficients for orbital     2  grp =    2 A1G   1
     2  1.0000000000

Rotation coefficients for orbital     3  grp =    3 T1U   1
     3 -0.0841338340    4 -0.0297031671    5  0.9960116565

Rotation coefficients for orbital     4  grp =    3 T1U   2
     3 -0.4713105049    4 -0.8794913848    5 -0.0660402305

Rotation coefficients for orbital     5  grp =    3 T1U   3
     3  0.8779452750    4 -0.4749869745    5  0.0599955675

Rotation coefficients for orbital     6  grp =    4 EG    1
     6  1.0000000000    7  0.0000000000

Rotation coefficients for orbital     7  grp =    4 EG    2
     6  0.0000000000    7  1.0000000000

Rotation coefficients for orbital     8  grp =    5 A1G   1
     8  1.0000000000

Rotation coefficients for orbital     9  grp =    6 T1U   1
     9  0.0000721196   10 -0.4691656077   11  0.8831102012

Rotation coefficients for orbital    10  grp =    6 T1U   2
     9 -0.0002469673   10  0.8831101682   11  0.4691656103

Rotation coefficients for orbital    11  grp =    6 T1U   3
     9  0.9999999669   10  0.0002519353   11  0.0000521790

Rotation coefficients for orbital    12  grp =    7 A1G   1
    12  1.0000000000

Rotation coefficients for orbital    13  grp =    8 T1U   1
    13  0.9509877828   14 -0.2851489370   15  0.1196341118

Rotation coefficients for orbital    14  grp =    8 T1U   2
    13  0.2696247395   14  0.9540531141   15  0.1307101957

Rotation coefficients for orbital    15  grp =    8 T1U   3
    13  0.1514091703   14  0.0920474830   15 -0.9841760635

Rotation coefficients for orbital    16  grp =    9 EG    1
    16 -0.1215948967   17  0.9925798109

Rotation coefficients for orbital    17  grp =    9 EG    2
    16  0.9925798109   17  0.1215948967

Rotation coefficients for orbital    18  grp =   10 A1G   1
    18  1.0000000000

Rotation coefficients for orbital    19  grp =   11 T1U   1
    19 -0.1969192623   20 -0.9588851626   21 -0.2043576501

Rotation coefficients for orbital    20  grp =   11 T1U   2
    19 -0.1661462892   20 -0.1727863094   21  0.9708451482

Rotation coefficients for orbital    21  grp =   11 T1U   3
    19 -0.9662392120   20  0.2251313756   21 -0.1252902590

Rotation coefficients for orbital    22  grp =   12 T2G   1
    22  0.3644455757   23  0.9306859930   24  0.0316702519

Rotation coefficients for orbital    23  grp =   12 T2G   2
    22  0.0404334877   23  0.0181622150   24 -0.9990171505

Rotation coefficients for orbital    24  grp =   12 T2G   3
    22  0.9303464706   23 -0.3653679193   24  0.0310117417

Rotation coefficients for orbital    25  grp =   13 T2U   1
    25  0.0275265782   26  0.0471687330   27 -0.9985075854

Rotation coefficients for orbital    26  grp =   13 T2U   2
    25  0.7546881824   26 -0.6560045968   27 -0.0101841214

Rotation coefficients for orbital    27  grp =   13 T2U   3
    25 -0.6555059381   26 -0.7532815407   27 -0.0536552472

Rotation coefficients for orbital    28  grp =   14 EG    1
    28  0.0707111574   29  0.9974968332

Rotation coefficients for orbital    29  grp =   14 EG    2
    28 -0.9974968332   29  0.0707111574

Rotation coefficients for orbital    30  grp =   15 T1G   1
    30 -0.7061761399   31  0.7068981142   32  0.0401287375

Rotation coefficients for orbital    31  grp =   15 T1G   2
    30 -0.0306968732   31  0.0260558008   32 -0.9991890698

Rotation coefficients for orbital    32  grp =   15 T1G   3
    30 -0.7073704556   31 -0.7068353071   32  0.0032995769

Rotation coefficients for orbital    33  grp =   16 T1U   1
    33 -0.0143297546   34 -0.9998331398   35  0.0113291946

Rotation coefficients for orbital    34  grp =   16 T1U   2
    33 -0.9573091932   34  0.0104470043   35 -0.2888770823

Rotation coefficients for orbital    35  grp =   16 T1U   3
    33 -0.2887105241   34  0.0149850799   35  0.9572991594

Rotation coefficients for orbital    36  grp =   17 A1G   1
    36  1.0000000000

Rotation coefficients for orbital    37  grp =   18 T1U   1
    37 -0.1778023704   38 -0.9295478971   39 -0.3229969414

Rotation coefficients for orbital    38  grp =   18 T1U   2
    37  0.0711548062   38  0.3152235914   39 -0.9463461740

Rotation coefficients for orbital    39  grp =   18 T1U   3
    37 -0.9814903518   38  0.1912453777   39 -0.0100942987

Rotation coefficients for orbital    40  grp =   19 T2G   1
    40  0.0733662538   41  0.9838715065   42 -0.1631387493

Rotation coefficients for orbital    41  grp =   19 T2G   2
    40  0.9972669792   41 -0.0709456792   42  0.0206223845

Rotation coefficients for orbital    42  grp =   19 T2G   3
    40 -0.0087157871   41  0.1642058748   42  0.9863875839

Rotation coefficients for orbital    43  grp =   20 EG    1
    43  0.9999999992   44 -0.0000405356

Rotation coefficients for orbital    44  grp =   20 EG    2
    43  0.0000405356   44  0.9999999992

Rotation coefficients for orbital    45  grp =   21 A1G   1
    45  1.0000000000
Number of orbital groups and degeneracis are        21
  1  1  3  2  1  3  1  3  2  1  3  3  3  2  3  3  1  3  3  2
  1
Number of orbital groups and number of electrons when fully occupied
        21
  2  2  6  4  2  6  2  6  4  2  6  6  6  4  6  6  2  6  6  4
  2
 Compute final expansions Thu Jan 25 16:13:51 2001
 delt cpu =    26.4  tot cpu =    26.4  tot wall =    27.0
Thu Jan 25 16:13:51 CST 2001
29.614u 0.616s 0:31.27 96.6% 0+0k 0+13io 0pf+0w

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

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for information about l cutoff regions (iuanrd) =   62
 Unit for basis function and orbital coefficients (iuorb) =   52
 Unit for output of single center expanded orbitals (iuout) =   55
 First orbital to expand (mofr) =   17
 Last orbital to expand (moto) =   20
 Begining timer Thu Jan 25 16:13:51 2001
 Number of r points in each I/O block (nrpibk) =  204
 Number of blocks in each function (nblks) =    8
 Number of r points in each in memory block (nrpibko) =  816
 Direct access record sizxe (real words) (nsize) = 4080
 Total scratch file size in bytes =        1044480

 Normalization integral
 Sum(    1) =   0.3960713817
 Sum(    2) =   0.4440683870
 Sum(    3) =   0.0395376488
 Sum(    4) =   0.0741771225
 Sum(    5) =   0.0116946470
 Sum(    6) =   0.0015365270
 Sum(    7) =   0.0159793894
 Sum(    8) =   0.0039123009
 Total      =   0.9869774042
 Orbital    17 of  A1G   1 symmetry
     Normalization coefficient =   1.00657559

 Normalization integral
 Sum(    1) =   0.4887178135
 Sum(    2) =   0.2197127987
 Sum(    3) =   0.0205508349
 Sum(    4) =   0.1385887011
 Sum(    5) =   0.0115273660
 Sum(    6) =   0.0572690815
 Sum(    7) =   0.0030106524
 Sum(    8) =   0.0049587190
 Sum(    9) =   0.0161001833
 Sum(   10) =   0.0014588627
 Sum(   11) =   0.0018969650
 Sum(   12) =   0.0164603590
 Sum(   13) =   0.0003380498
 Sum(   14) =   0.0005820333
 Sum(   15) =   0.0006892548
 Sum(   16) =   0.0041188099
 Sum(   17) =   0.0001743485
 Sum(   18) =   0.0002350474
 Sum(   19) =   0.0002649665
 Sum(   20) =   0.0050822762
 Total      =   0.9917371234
 Orbital    18 of  T1U   1 symmetry
     Normalization coefficient =   1.00415722

 Normalization integral
 Sum(    1) =   0.9087072863
 Sum(    2) =   0.0105385288
 Sum(    3) =   0.0510251977
 Sum(    4) =   0.0025770256
 Sum(    5) =   0.0077051982
 Sum(    6) =   0.0006286325
 Sum(    7) =   0.0112213403
 Sum(    8) =   0.0016884142
 Sum(    9) =   0.0001571351
 Sum(   10) =   0.0016203895
 Sum(   11) =   0.0004020521
 Sum(   12) =   0.0000397328
 Sum(   13) =   0.0017661688
 Sum(   14) =   0.0003644484
 Sum(   15) =   0.0001045808
 Sum(   16) =   0.0000106845
 Total      =   0.9985568156
 Orbital    19 of  T2G   1 symmetry
     Normalization coefficient =   1.00072237

 Normalization integral
 Sum(    1) =   0.8075413523
 Sum(    2) =   0.0804582735
 Sum(    3) =   0.0651667652
 Sum(    4) =   0.0093223632
 Sum(    5) =   0.0068450858
 Sum(    6) =   0.0126161462
 Sum(    7) =   0.0012102460
 Sum(    8) =   0.0031199108
 Sum(    9) =   0.0016992891
 Sum(   10) =   0.0035756833
 Sum(   11) =   0.0007196370
 Sum(   12) =   0.0002169493
 Total      =   0.9924917018
 Orbital    20 of  EG    1 symmetry
     Normalization coefficient =   1.00377542
 Compute final expansions Thu Jan 25 16:14:21 2001
 delt cpu =    29.2  tot cpu =    29.2  tot wall =    30.0
Thu Jan 25 16:14:21 CST 2001
58.177u 1.325s 1:01.55 96.6% 0+0k 0+20io 0pf+0w

----------------------------------------------------------------------
vieworb - Orbital viewing program
----------------------------------------------------------------------

 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for information about l cutoff regions (iuanrd) =   62
 Unit for input of expanded orbitals (iuxorb) =  -55
 Unit for output of orbitals on cartesian grid (iuvorb) =   70
 Unit for output of flux on cartesian grid (iujorb) =   -1
 Translate symmetry types
     1 From     3 To     4
     2 From     8 To    10
 Origin of coordinate system
         0.000000    0.000000    0.000000
 Directional vectors as inputed
     1         1.000000    0.000000    0.000000
     2         0.000000    1.000000    0.000000
 Directional vectors as computed
     1         1.000000    0.000000    0.000000
     2         0.000000    1.000000    0.000000
     3         0.000000    0.000000    1.000000

 In direction 1
 cmin =   -4.500000  cmax =    4.500000  cstep =    1.000000

 In direction 2
 cmin =   -4.500000  cmax =    4.500000  cstep =    1.000000

 In direction 3
 cmin =    0.000000  cmax =    0.000000  cstep =    1.000000
 Begining timer Thu Jan 25 16:14:21 2001
 Use     4 orbitals
Thu Jan 25 16:14:22 CST 2001
77.629u 2.531s 1:23.55 95.9% 0+0k 31+79io 2pf+0w
VRes         4
VRes        10        10         1
VRes   -0.4500000000E+01  -0.4500000000E+01   0.0000000000E+00
VRes    0.1000000000E+01   0.1000000000E+01   0.1000000000E+01
VRes    0.1000000000E+01   0.0000000000E+00   0.0000000000E+00
VRes    0.0000000000E+00   0.1000000000E+01   0.0000000000E+00
VRes    0.0000000000E+00   0.0000000000E+00   0.1000000000E+01
VRes    0.2352933120E-01
VRes   0.001  0.010  0.076  0.439  1.654  1.654  0.439  0.076  0.010  0.001
VRes   0.010  0.037  0.141  0.298  5.496  5.496  0.298  0.141  0.037  0.010
VRes   0.076  0.141 -0.001 -0.211 -9.999 -9.999 -0.211 -0.001  0.141  0.076
VRes   0.439  0.298 -0.211  1.785  2.449  2.449  1.785 -0.211  0.298  0.439
VRes   1.654  5.496 -9.999  2.449  2.931  2.931  2.449 -9.999  5.496  1.654
VRes   1.654  5.496 -9.999  2.449  2.931  2.931  2.449 -9.999  5.496  1.654
VRes   0.439  0.298 -0.211  1.785  2.449  2.449  1.785 -0.211  0.298  0.439
VRes   0.076  0.141 -0.001 -0.211 -9.999 -9.999 -0.211 -0.001  0.141  0.076
VRes   0.010  0.037  0.141  0.298  5.496  5.496  0.298  0.141  0.037  0.010
VRes   0.001  0.010  0.076  0.439  1.654  1.654  0.439  0.076  0.010  0.001
VRes    0.5535740695E-02
VRes   0.000  0.000  0.001  0.019  0.273  0.273  0.019  0.001  0.000  0.000
VRes   0.000  0.000  0.002  0.009  3.021  3.021  0.009  0.002  0.000  0.000
VRes   0.001  0.002  0.000  0.004  9.999  9.999  0.004  0.000  0.002  0.001
VRes   0.019  0.009  0.004  0.319  0.600  0.600  0.319  0.004  0.009  0.019
VRes   0.273  3.021  9.999  0.600  0.859  0.859  0.600  9.999  3.021  0.273
VRes   0.273  3.021  9.999  0.600  0.859  0.859  0.600  9.999  3.021  0.273
VRes   0.019  0.009  0.004  0.319  0.600  0.600  0.319  0.004  0.009  0.019
VRes   0.001  0.002  0.000  0.004  9.999  9.999  0.004  0.000  0.002  0.001
VRes   0.000  0.000  0.002  0.009  3.021  3.021  0.009  0.002  0.000  0.000
VRes   0.000  0.000  0.001  0.019  0.273  0.273  0.019  0.001  0.000  0.000
VRes    0.3314613366E-01
VRes   0.002  0.006 -0.016 -0.145 -0.193  0.193  0.145  0.016 -0.006 -0.002
VRes   0.013  0.042  0.022 -0.495 -1.910  1.910  0.495 -0.022 -0.042 -0.013
VRes   0.085  0.152  0.221 -0.009 -2.014  2.014  0.009 -0.221 -0.152 -0.085
VRes   0.425  0.341 -0.135  2.224  2.211 -2.211 -2.224  0.135 -0.341 -0.425
VRes   1.561  5.023 -9.999  4.028  3.233 -3.233 -4.028  9.999 -5.023 -1.561
VRes   1.561  5.023 -9.999  4.028  3.233 -3.233 -4.028  9.999 -5.023 -1.561
VRes   0.425  0.341 -0.135  2.224  2.211 -2.211 -2.224  0.135 -0.341 -0.425
VRes   0.085  0.152  0.221 -0.009 -2.014  2.014  0.009 -0.221 -0.152 -0.085
VRes   0.013  0.042  0.022 -0.495 -1.910  1.910  0.495 -0.022 -0.042 -0.013
VRes   0.002  0.006 -0.016 -0.145 -0.193  0.193  0.145  0.016 -0.006 -0.002
VRes    0.1098556321E-01
VRes   0.000  0.000  0.000  0.002  0.004  0.004  0.002  0.000  0.000  0.000
VRes   0.000  0.000  0.000  0.025  0.365  0.365  0.025  0.000  0.000  0.000
VRes   0.001  0.002  0.005  0.000  0.406  0.406  0.000  0.005  0.002  0.001
VRes   0.018  0.012  0.002  0.494  0.489  0.489  0.494  0.002  0.012  0.018
VRes   0.244  2.523  9.999  1.623  1.045  1.045  1.623  9.999  2.523  0.244
VRes   0.244  2.523  9.999  1.623  1.045  1.045  1.623  9.999  2.523  0.244
VRes   0.018  0.012  0.002  0.494  0.489  0.489  0.494  0.002  0.012  0.018
VRes   0.001  0.002  0.005  0.000  0.406  0.406  0.000  0.005  0.002  0.001
VRes   0.000  0.000  0.000  0.025  0.365  0.365  0.025  0.000  0.000  0.000
VRes   0.000  0.000  0.000  0.002  0.004  0.004  0.002  0.000  0.000  0.000
VRes    0.2423144155E-01
VRes   0.000 -0.005 -0.062 -0.279 -0.318  0.318  0.279  0.062  0.005  0.000
VRes  -0.005 -0.026 -0.188 -1.061 -2.988  2.988  1.061  0.188  0.026  0.005
VRes  -0.062 -0.188 -0.253 -0.412 -2.897  2.897  0.412  0.253  0.188  0.062
VRes  -0.279 -1.061 -0.412  6.078  7.767 -7.767 -6.078  0.412  1.061  0.279
VRes  -0.318 -2.988 -2.897  7.767  9.999 -9.999 -7.767  2.897  2.988  0.318
VRes   0.318  2.988  2.897 -7.767 -9.999  9.999  7.767 -2.897 -2.988 -0.318
VRes   0.279  1.061  0.412 -6.078 -7.767  7.767  6.078 -0.412 -1.061 -0.279
VRes   0.062  0.188  0.253  0.412  2.897 -2.897 -0.412 -0.253 -0.188 -0.062
VRes   0.005  0.026  0.188  1.061  2.988 -2.988 -1.061 -0.188 -0.026 -0.005
VRes   0.000  0.005  0.062  0.279  0.318 -0.318 -0.279 -0.062 -0.005  0.000
VRes    0.5871040493E-02
VRes   0.000  0.000  0.000  0.008  0.010  0.010  0.008  0.000  0.000  0.000
VRes   0.000  0.000  0.004  0.113  0.893  0.893  0.113  0.004  0.000  0.000
VRes   0.000  0.004  0.006  0.017  0.839  0.839  0.017  0.006  0.004  0.000
VRes   0.008  0.113  0.017  3.694  6.033  6.033  3.694  0.017  0.113  0.008
VRes   0.010  0.893  0.839  6.033  9.999  9.999  6.033  0.839  0.893  0.010
VRes   0.010  0.893  0.839  6.033  9.999  9.999  6.033  0.839  0.893  0.010
VRes   0.008  0.113  0.017  3.694  6.033  6.033  3.694  0.017  0.113  0.008
VRes   0.000  0.004  0.006  0.017  0.839  0.839  0.017  0.006  0.004  0.000
VRes   0.000  0.000  0.004  0.113  0.893  0.893  0.113  0.004  0.000  0.000
VRes   0.000  0.000  0.000  0.008  0.010  0.010  0.008  0.000  0.000  0.000
VRes    0.2260082857E-01
VRes   0.000 -0.002 -0.037 -0.289 -1.247 -1.247 -0.289 -0.037 -0.002  0.000
VRes   0.002  0.000  0.023  0.106 -3.887 -3.887  0.106  0.023  0.000  0.002
VRes   0.037 -0.023  0.000  0.842  8.449  8.449  0.842  0.000 -0.023  0.037
VRes   0.289 -0.106 -0.842  0.000 -9.999 -9.999  0.000 -0.842 -0.106  0.289
VRes   1.247  3.887 -8.449  9.999  0.000  0.000  9.999 -8.449  3.887  1.247
VRes   1.247  3.887 -8.449  9.999  0.000  0.000  9.999 -8.449  3.887  1.247
VRes   0.289 -0.106 -0.842  0.000 -9.999 -9.999  0.000 -0.842 -0.106  0.289
VRes   0.037 -0.023  0.000  0.842  8.449  8.449  0.842  0.000 -0.023  0.037
VRes   0.002  0.000  0.023  0.106 -3.887 -3.887  0.106  0.023  0.000  0.002
VRes   0.000 -0.002 -0.037 -0.289 -1.247 -1.247 -0.289 -0.037 -0.002  0.000
VRes    0.5107463773E-02
VRes   0.000  0.000  0.000  0.008  0.156  0.156  0.008  0.000  0.000  0.000
VRes   0.000  0.000  0.000  0.001  1.511  1.511  0.001  0.000  0.000  0.000
VRes   0.000  0.000  0.000  0.071  7.138  7.138  0.071  0.000  0.000  0.000
VRes   0.008  0.001  0.071  0.000  9.999  9.999  0.000  0.071  0.001  0.008
VRes   0.156  1.511  7.138  9.999  0.000  0.000  9.999  7.138  1.511  0.156
VRes   0.156  1.511  7.138  9.999  0.000  0.000  9.999  7.138  1.511  0.156
VRes   0.008  0.001  0.071  0.000  9.999  9.999  0.000  0.071  0.001  0.008
VRes   0.000  0.000  0.000  0.071  7.138  7.138  0.071  0.000  0.000  0.000
VRes   0.000  0.000  0.000  0.001  1.511  1.511  0.001  0.000  0.000  0.000
VRes   0.000  0.000  0.000  0.008  0.156  0.156  0.008  0.000  0.000  0.000
Thu Jan 25 16:14:22 CST 2001
77.635u 2.556s 1:23.64 95.8% 0+0k 34+79io 3pf+0w

----------------------------------------------------------------------
vieworb - Orbital viewing program
----------------------------------------------------------------------

 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for information about l cutoff regions (iuanrd) =   62
 Unit for input of expanded orbitals (iuxorb) =  -55
 Unit for output of orbitals on cartesian grid (iuvorb) =   70
 Unit for output of flux on cartesian grid (iujorb) =   -1
 Translate symmetry types
     1 From     3 To     4
     2 From     8 To    10
 Origin of coordinate system
         0.000000    0.000000    0.000000
 Directional vectors as inputed
     1         1.000000    0.000000    0.000000
     2         0.000000    1.000000    0.000000
 Directional vectors as computed
     1         1.000000    0.000000    0.000000
     2         0.000000    1.000000    0.000000
     3         0.000000    0.000000    1.000000

 In direction 1
 cmin =   -4.500000  cmax =    4.500000  cstep =    0.500000

 In direction 2
 cmin =   -4.500000  cmax =    4.500000  cstep =    0.500000

 In direction 3
 cmin =   -4.500000  cmax =    4.500000  cstep =    0.500000
 Begining timer Thu Jan 25 16:14:22 2001
 Use     2 orbitals
Thu Jan 25 16:14:29 CST 2001
84.326u 2.679s 1:30.67 95.9% 0+0k 35+84io 3pf+0w
Cannot create directory "/scratch/lucchese/ensight": File exists

----------------------------------------------------------------------
ensight - Translate to EnSight format
----------------------------------------------------------------------

Unit for vieworb output (iUVOrb) =    70
Unit for vieworb flux output (iUJOrb) =     0
 Unit for geometry information (iUGeom) =   51