Script started on Thu Jan 28 09:35:20 EST 1999
natalie@<f1n11>/users/faculty/phy/natalie/www-home/s99phy346/programs:frozencore 
 enter atomic number
--->33
 Calculation for atomic number =  33
 enter maximum principle quantum numbers for s,p,d,f,g
--->4 4 3 0 0
ns np nd nf ng =    4   4   3   0   0
 8  orbitals will be calculated
  Below are list the default occupations 
 n  l     occupancy
 1  0      2.0000000E+00
 2  0      2.0000000E+00
 3  0      2.0000000E+00
 4  0      2.0000000E+00
 2  1      6.0000000E+00
 3  1      6.0000000E+00
 4  1      6.0000000E+00
 3  2      1.0000000E+01
  enter np l occ for all occupations for all revisions
   enter 0 0 0. to end
--->4 1 3
--->0 0 0
  Corrected occupations are: 
 n  l     occupancy
 1  0      2.0000000E+00
 2  0      2.0000000E+00
 3  0      2.0000000E+00
 4  0      2.0000000E+00
 2  1      6.0000000E+00
 3  1      6.0000000E+00
 4  1      3.0000000E+00
 3  2      1.0000000E+01
 
 nuclear charge    =  33
 electronic charge =  33.0000000000000000
 net charge        =  0.000000000000000000E+00
  Calculational parameters used:
  Number of mesh points:    5000
  Integration range:        50.0000000000000000
  Integration step:         0.100000000000000002E-01
  Error tolerance:          0.100000000000000004E-09
 1 1 0 2.00000000000000000 -1024.00000000000000
 2 2 0 2.00000000000000000 -225.000000000000000
 3 3 0 2.00000000000000000 -87.1111111111111285
 4 4 0 2.00000000000000000 -42.2500000000000000
 5 2 1 6.00000000000000000 -121.000000000000000
 6 3 1 6.00000000000000000 -28.4444444444444429
 7 4 1 3.00000000000000000 -8.26562500000000000
 8 3 2 10.0000000000000000 -2.77777777777777812
 qcal electrons =  33.0053945044022825 33.0000000000000000
 input exchange-correlation type -- 1 < itype < 15
 Perdew-Wang correlation
 Density convergence parameter set to  0.108900000000000002E-06
 ecoul =  1360.03526720820742
 Perdew-Wang correlation
 etxc,eexc =  41.1943821360837816 -127.215181847178954
 v0, v0p =  228.765735515681683 544.416296044329329
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   4
 z , l =  33 2
  nodes at e=0   2
   results for loop =  0
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.8911698E+02
 2  0      2.0000000E+00 -1.3600488E+02
 3  0      2.0000000E+00 -3.0904274E+01
 4  0      2.0000000E+00 -6.0732556E+00
 2  1      6.0000000E+00 -1.2672333E+02
 3  1      6.0000000E+00 -2.7441737E+01
 4  1      3.0000000E+00 -4.7825615E+00
 3  2      1.0000000E+01 -2.1405538E+01
 qcal electrons =  32.9999999999999005 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 0
 qcal electrons =  33.0000000000000142 33.0000000000000000
   results for loop ,delta =  0 0.000000000000000000E+00
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.8911698E+02
 2  0      2.0000000E+00 -1.3600488E+02
 3  0      2.0000000E+00 -3.0904274E+01
 4  0      2.0000000E+00 -6.0732556E+00
 2  1      6.0000000E+00 -1.2672333E+02
 3  1      6.0000000E+00 -2.7441737E+01
 4  1      3.0000000E+00 -4.7825615E+00
 3  2      1.0000000E+01 -2.1405538E+01
 
  Total energies
     One-electron contribution:   -3277.59222595082019
     Coulomb contribution     :   1360.03526720820742
     Exch-correl contribution :   41.1943821360837816
     Total                    :   -4596.43311102294410
 ecoul =  1537.58462904643375
 etxc,eexc =  44.5158205834928182 -137.349988469485226
 v0, v0p =  243.740575486942788 545.465696610114719
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   4
 z , l =  33 2
  nodes at e=0   2
   results for loop =  1
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.7474781E+02
 2  0      2.0000000E+00 -1.2531392E+02
 3  0      2.0000000E+00 -2.4852205E+01
 4  0      2.0000000E+00 -3.9280488E+00
 2  1      6.0000000E+00 -1.1542851E+02
 3  1      6.0000000E+00 -2.1209967E+01
 4  1      3.0000000E+00 -2.7370125E+00
 3  2      1.0000000E+01 -1.4702629E+01
 qcal electrons =  33.0000000000001066 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 1
 den= 1 2965.51707374202124
 qcal electrons =  32.9999999999997868 33.0000000000000000
   results for loop ,delta =  1 2965.51707374202124
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.7474781E+02
 2  0      2.0000000E+00 -1.2531392E+02
 3  0      2.0000000E+00 -2.4852205E+01
 4  0      2.0000000E+00 -3.9280488E+00
 2  1      6.0000000E+00 -1.1542851E+02
 3  1      6.0000000E+00 -2.1209967E+01
 4  1      3.0000000E+00 -2.7370125E+00
 3  2      1.0000000E+01 -1.4702629E+01
 
  Total energies
     One-electron contribution:   -3032.75217321927676
     Coulomb contribution     :   1537.58462904643375
     Exch-correl contribution :   44.5158205834928182
     Total                    :   -4525.82098168221728
 ecoul =  1975.95792590444512
 etxc,eexc =  52.5740809754089256 -161.948946196410674
 v0, v0p =  275.210596084276744 548.674737277815666
 z , l =  33 0
  nodes at e=0   4
 z , l =  33 1
  nodes at e=0   3
 z , l =  33 2
  nodes at e=0   1
   results for loop =  2
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4445727E+02
 2  0      2.0000000E+00 -1.0290031E+02
 3  0      2.0000000E+00 -1.2494937E+01
 4  0      2.0000000E+00 -7.7888491E-01
 2  1      6.0000000E+00 -9.1770722E+01
 3  1      6.0000000E+00 -8.7428415E+00
 4  1      3.0000000E+00 -1.9078723E-01
 3  2      1.0000000E+01 -2.0763981E+00
 qcal electrons =  32.9999999999999076 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 2
 den= 1 2965.51707374202124
 den= 2 2228.61303555411314
 qcal electrons =  32.9999999999999574 33.0000000000000000
   results for loop ,delta =  2 2228.61303555411314
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4445727E+02
 2  0      2.0000000E+00 -1.0290031E+02
 3  0      2.0000000E+00 -1.2494937E+01
 4  0      2.0000000E+00 -7.7888491E-01
 2  1      6.0000000E+00 -9.1770722E+01
 3  1      6.0000000E+00 -8.7428415E+00
 4  1      3.0000000E+00 -1.9078723E-01
 3  2      1.0000000E+01 -2.0763981E+00
 
  Total energies
     One-electron contribution:   -2545.68053004677859
     Coulomb contribution     :   1975.95792590444512
     Exch-correl contribution :   52.5740809754089256
     Total                    :   -4469.06437497581464
 ecoul =  1854.05773502197212
 etxc,eexc =  50.3703849363030329 -155.218799227872807
 v0, v0p =  267.352409824852657 549.538538138285503
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   3
 z , l =  33 2
  nodes at e=0   1
   results for loop =  3
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.5203522E+02
 2  0      2.0000000E+00 -1.0891961E+02
 3  0      2.0000000E+00 -1.5485196E+01
 4  0      2.0000000E+00 -1.3638388E+00
 2  1      6.0000000E+00 -9.8062143E+01
 3  1      6.0000000E+00 -1.1713411E+01
 4  1      3.0000000E+00 -5.7795270E-01
 3  2      1.0000000E+01 -4.9347516E+00
 qcal electrons =  32.9999999999999361 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 3
 den= 1 2965.51707374202124
 den= 2 2228.61303555411314
 den= 3 133.760678601275913
 qcal electrons =  33.0000000000001776 33.0000000000000000
   results for loop ,delta =  3 133.760678601275913
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.5203522E+02
 2  0      2.0000000E+00 -1.0891961E+02
 3  0      2.0000000E+00 -1.5485196E+01
 4  0      2.0000000E+00 -1.3638388E+00
 2  1      6.0000000E+00 -9.8062143E+01
 3  1      6.0000000E+00 -1.1713411E+01
 4  1      3.0000000E+00 -5.7795270E-01
 3  2      1.0000000E+01 -4.9347516E+00
 
  Total energies
     One-electron contribution:   -2665.34241617799444
     Coulomb contribution     :   1854.05773502197212
     Exch-correl contribution :   50.3703849363030329
     Total                    :   -4469.02976626366399
 ecoul =  1905.59862460219756
 etxc,eexc =  51.3976882806587057 -158.358157427914421
 v0, v0p =  271.066548877244486 553.348174470572530
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   3
 z , l =  33 2
  nodes at e=0   1
   results for loop =  4
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4843235E+02
 2  0      2.0000000E+00 -1.0694387E+02
 3  0      2.0000000E+00 -1.3891210E+01
 4  0      2.0000000E+00 -1.0706689E+00
 2  1      6.0000000E+00 -9.5888683E+01
 3  1      6.0000000E+00 -1.0128909E+01
 4  1      3.0000000E+00 -3.9897469E-01
 3  2      1.0000000E+01 -3.4695656E+00
 qcal electrons =  32.9999999999997371 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 4
 den= 1 2965.51707374202124
 den= 2 2228.61303555411314
 den= 3 133.760678601275913
 den= 4 220.814421272350558
 qcal electrons =  32.9999999999998721 33.0000000000000000
   results for loop ,delta =  4 220.814421272350558
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4843235E+02
 2  0      2.0000000E+00 -1.0694387E+02
 3  0      2.0000000E+00 -1.3891210E+01
 4  0      2.0000000E+00 -1.0706689E+00
 2  1      6.0000000E+00 -9.5888683E+01
 3  1      6.0000000E+00 -1.0128909E+01
 4  1      3.0000000E+00 -3.9897469E-01
 3  2      1.0000000E+01 -3.4695656E+00
 
  Total energies
     One-electron contribution:   -2612.67434906867356
     Coulomb contribution     :   1905.59862460219756
     Exch-correl contribution :   51.3976882806587057
     Total                    :   -4466.87528539021332
 ecoul =  1930.92912592882340
 etxc,eexc =  51.9100487655111067 -159.921566556184132
 v0, v0p =  272.841371606175358 554.490310938288644
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   3
 z , l =  33 2
  nodes at e=0   1
   results for loop =  5
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4670725E+02
 2  0      2.0000000E+00 -1.0584774E+02
 3  0      2.0000000E+00 -1.3200846E+01
 4  0      2.0000000E+00 -9.7294960E-01
 2  1      6.0000000E+00 -9.4707278E+01
 3  1      6.0000000E+00 -9.4443554E+00
 4  1      3.0000000E+00 -3.4579520E-01
 3  2      1.0000000E+01 -2.8346222E+00
 qcal electrons =  32.9999999999998650 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 5
 den= 1 2965.51707374202124
 den= 2 2228.61303555411314
 den= 3 133.760678601275913
 den= 4 220.814421272350558
 den= 5 0.927824915434907527
 qcal electrons =  32.9999999999998792 33.0000000000000000
   results for loop ,delta =  5 0.927824915434907527
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4670725E+02
 2  0      2.0000000E+00 -1.0584774E+02
 3  0      2.0000000E+00 -1.3200846E+01
 4  0      2.0000000E+00 -9.7294960E-01
 2  1      6.0000000E+00 -9.4707278E+01
 3  1      6.0000000E+00 -9.4443554E+00
 4  1      3.0000000E+00 -3.4579520E-01
 3  2      1.0000000E+01 -2.8346222E+00
 
  Total energies
     One-electron contribution:   -2587.75098070719832
     Coulomb contribution     :   1930.92912592882340
     Exch-correl contribution :   51.9100487655111067
     Total                    :   -4466.77005787051075
 ecoul =  1919.60972259156483
 etxc,eexc =  51.7270303571373802 -159.358895225276285
 v0, v0p =  272.213192838485440 554.683790403197008
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   3
 z , l =  33 2
  nodes at e=0   1
   results for loop =  6
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4730229E+02
 2  0      2.0000000E+00 -1.0633557E+02
 3  0      2.0000000E+00 -1.3518422E+01
 4  0      2.0000000E+00 -1.0623798E+00
 2  1      6.0000000E+00 -9.5210596E+01
 3  1      6.0000000E+00 -9.7593891E+00
 4  1      3.0000000E+00 -4.0704198E-01
 3  2      1.0000000E+01 -3.1377189E+00
 qcal electrons =  32.9999999999996234 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 6
 den= 1 2965.51707374202124
 den= 2 2228.61303555411314
 den= 3 133.760678601275913
 den= 4 220.814421272350558
 den= 5 0.927824915434907527
 den= 6 0.737214247830228625E-01
 qcal electrons =  33.0000000000003126 33.0000000000000000
   results for loop ,delta =  6 0.737214247830228625E-01
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4730229E+02
 2  0      2.0000000E+00 -1.0633557E+02
 3  0      2.0000000E+00 -1.3518422E+01
 4  0      2.0000000E+00 -1.0623798E+00
 2  1      6.0000000E+00 -9.5210596E+01
 3  1      6.0000000E+00 -9.7593891E+00
 4  1      3.0000000E+00 -4.0704198E-01
 3  2      1.0000000E+01 -3.1377189E+00
 
  Total energies
     One-electron contribution:   -2598.85553700512128
     Coulomb contribution     :   1919.60972259156483
     Exch-correl contribution :   51.7270303571373802
     Total                    :   -4466.73822923954867
 ecoul =  1920.50102081887712
 etxc,eexc =  51.7438916746215938 -159.410206682248173
 v0, v0p =  272.274705939511136 554.701315574036016
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   3
 z , l =  33 2
  nodes at e=0   1
   results for loop =  7
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4724045E+02
 2  0      2.0000000E+00 -1.0628584E+02
 3  0      2.0000000E+00 -1.3499703E+01
 4  0      2.0000000E+00 -1.0606301E+00
 2  1      6.0000000E+00 -9.5158236E+01
 3  1      6.0000000E+00 -9.7407616E+00
 4  1      3.0000000E+00 -4.0594336E-01
 3  2      1.0000000E+01 -3.1194741E+00
 qcal electrons =  32.9999999999997868 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 7
 den= 1 2965.51707374202124
 den= 2 2228.61303555411314
 den= 3 133.760678601275913
 den= 4 220.814421272350558
 den= 5 0.927824915434907527
 den= 6 0.737214247830228625E-01
 den= 7 0.341371301213387764E-03
 qcal electrons =  32.9999999999978755 33.0000000000000000
   results for loop ,delta =  7 0.341371301213387764E-03
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4724045E+02
 2  0      2.0000000E+00 -1.0628584E+02
 3  0      2.0000000E+00 -1.3499703E+01
 4  0      2.0000000E+00 -1.0606301E+00
 2  1      6.0000000E+00 -9.5158236E+01
 3  1      6.0000000E+00 -9.7407616E+00
 4  1      3.0000000E+00 -4.0594336E-01
 3  2      1.0000000E+01 -3.1194741E+00
 
  Total energies
     One-electron contribution:   -2597.97980283458355
     Coulomb contribution     :   1920.50102081887712
     Exch-correl contribution :   51.7438916746215938
     Total                    :   -4466.73693197883949
 ecoul =  1921.33068150719828
 etxc,eexc =  51.7583361416430705 -159.454825106954445
 v0, v0p =  272.312528079772960 554.841050037280638
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   3
 z , l =  33 2
  nodes at e=0   1
   results for loop =  8
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4719384E+02
 2  0      2.0000000E+00 -1.0624972E+02
 3  0      2.0000000E+00 -1.3477575E+01
 4  0      2.0000000E+00 -1.0531156E+00
 2  1      6.0000000E+00 -9.5119717E+01
 3  1      6.0000000E+00 -9.7187619E+00
 4  1      3.0000000E+00 -3.9987446E-01
 3  2      1.0000000E+01 -3.0985240E+00
 qcal electrons =  32.9999999999996874 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 8
 den= 1 2965.51707374202124
 den= 2 2228.61303555411314
 den= 3 133.760678601275913
 den= 4 220.814421272350558
 den= 5 0.927824915434907527
 den= 6 0.737214247830228625E-01
 den= 7 0.341371301213387764E-03
 den= 8 0.143986037198479431E-03
 qcal electrons =  33.0000000000423555 33.0000000000000000
   results for loop ,delta =  8 0.143986037198479431E-03
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4719384E+02
 2  0      2.0000000E+00 -1.0624972E+02
 3  0      2.0000000E+00 -1.3477575E+01
 4  0      2.0000000E+00 -1.0531156E+00
 2  1      6.0000000E+00 -9.5119717E+01
 3  1      6.0000000E+00 -9.7187619E+00
 4  1      3.0000000E+00 -3.9987446E-01
 3  2      1.0000000E+01 -3.0985240E+00
 
  Total energies
     One-electron contribution:   -2597.16425185754997
     Coulomb contribution     :   1921.33068150719828
     Exch-correl contribution :   51.7583361416430705
     Total                    :   -4466.73659722310549
 ecoul =  1921.50858672485128
 etxc,eexc =  51.7611431222219593 -159.463422764888946
 v0, v0p =  272.322333523907560 554.848470796327319
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   3
 z , l =  33 2
  nodes at e=0   1
   results for loop =  9
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718300E+02
 2  0      2.0000000E+00 -1.0623900E+02
 3  0      2.0000000E+00 -1.3474235E+01
 4  0      2.0000000E+00 -1.0522415E+00
 2  1      6.0000000E+00 -9.5108621E+01
 3  1      6.0000000E+00 -9.7154212E+00
 4  1      3.0000000E+00 -3.9911749E-01
 3  2      1.0000000E+01 -3.0950536E+00
 qcal electrons =  33.0000000000000071 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 9
 den= 1 2965.51707374202124
 den= 2 2228.61303555411314
 den= 3 133.760678601275913
 den= 4 220.814421272350558
 den= 5 0.927824915434907527
 den= 6 0.737214247830228625E-01
 den= 7 0.341371301213387764E-03
 den= 8 0.143986037198479431E-03
 den= 9 0.157317067754229486E-06
 qcal electrons =  32.9999999999983231 33.0000000000000000
   results for loop ,delta =  9 0.157317067754229486E-06
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718300E+02
 2  0      2.0000000E+00 -1.0623900E+02
 3  0      2.0000000E+00 -1.3474235E+01
 4  0      2.0000000E+00 -1.0522415E+00
 2  1      6.0000000E+00 -9.5108621E+01
 3  1      6.0000000E+00 -9.7154212E+00
 4  1      3.0000000E+00 -3.9911749E-01
 3  2      1.0000000E+01 -3.0950536E+00
 
  Total energies
     One-electron contribution:   -2596.98909268515536
     Coulomb contribution     :   1921.50858672485128
     Exch-correl contribution :   51.7611431222219593
     Total                    :   -4466.73653628778447
 ecoul =  1921.43525408540336
 etxc,eexc =  51.7599801691510493 -159.459831503769749
 v0, v0p =  272.319651893018261 554.844268861637829
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   3
 z , l =  33 2
  nodes at e=0   1
   results for loop =  10
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718610E+02
 2  0      2.0000000E+00 -1.0624234E+02
 3  0      2.0000000E+00 -1.3476302E+01
 4  0      2.0000000E+00 -1.0528491E+00
 2  1      6.0000000E+00 -9.5111992E+01
 3  1      6.0000000E+00 -9.7174668E+00
 4  1      3.0000000E+00 -3.9959049E-01
 3  2      1.0000000E+01 -3.0970562E+00
 qcal electrons =  32.9999999999997655 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 10
 den= 1 2965.51707374202124
 den= 2 2228.61303555411314
 den= 3 133.760678601275913
 den= 4 220.814421272350558
 den= 5 0.927824915434907527
 den= 6 0.737214247830228625E-01
 den= 7 0.341371301213387764E-03
 den= 8 0.143986037198479431E-03
 den= 9 0.157317067754229486E-06
 den= 10 0.254041000497588808E-06
 qcal electrons =  33.0000000000002203 33.0000000000000000
   results for loop ,delta =  10 0.254041000497588808E-06
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718610E+02
 2  0      2.0000000E+00 -1.0624234E+02
 3  0      2.0000000E+00 -1.3476302E+01
 4  0      2.0000000E+00 -1.0528491E+00
 2  1      6.0000000E+00 -9.5111992E+01
 3  1      6.0000000E+00 -9.7174668E+00
 4  1      3.0000000E+00 -3.9959049E-01
 3  2      1.0000000E+01 -3.0970562E+00
 
  Total energies
     One-electron contribution:   -2597.06128256065722
     Coulomb contribution     :   1921.43525408540336
     Exch-correl contribution :   51.7599801691510493
     Total                    :   -4466.73655647690885
 ecoul =  1921.44574099674310
 etxc,eexc =  51.7601183810626111 -159.460267628752234
 v0, v0p =  272.319715433811780 554.846129425638537
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   3
 z , l =  33 2
  nodes at e=0   1
   results for loop =  11
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718587E+02
 2  0      2.0000000E+00 -1.0624195E+02
 3  0      2.0000000E+00 -1.3475957E+01
 4  0      2.0000000E+00 -1.0526964E+00
 2  1      6.0000000E+00 -9.5111605E+01
 3  1      6.0000000E+00 -9.7171259E+00
 4  1      3.0000000E+00 -3.9946418E-01
 3  2      1.0000000E+01 -3.0967224E+00
 qcal electrons =  32.9999999999997371 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 11
 den= 1 2965.51707374202124
 den= 2 2228.61303555411314
 den= 3 133.760678601275913
 den= 4 220.814421272350558
 den= 5 0.927824915434907527
 den= 6 0.737214247830228625E-01
 den= 7 0.341371301213387764E-03
 den= 8 0.143986037198479431E-03
 den= 9 0.157317067754229486E-06
 den= 10 0.254041000497588808E-06
 den= 11 0.827729346286708056E-09
 qcal electrons =  32.9999999999998082 33.0000000000000000
   results for loop ,delta =  11 0.827729346286708056E-09
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718587E+02
 2  0      2.0000000E+00 -1.0624195E+02
 3  0      2.0000000E+00 -1.3475957E+01
 4  0      2.0000000E+00 -1.0526964E+00
 2  1      6.0000000E+00 -9.5111605E+01
 3  1      6.0000000E+00 -9.7171259E+00
 4  1      3.0000000E+00 -3.9946418E-01
 3  2      1.0000000E+01 -3.0967224E+00
 
  Total energies
     One-electron contribution:   -2597.05093084762120
     Coulomb contribution     :   1921.44574099674310
     Exch-correl contribution :   51.7601183810626111
     Total                    :   -4466.73655346330179
   calculation converged in 11  iterations
      for nz =  33
     delta(density)  =  0.827729346286708056E-09
   results for loop =  11
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718587E+02
 2  0      2.0000000E+00 -1.0624195E+02
 3  0      2.0000000E+00 -1.3475957E+01
 4  0      2.0000000E+00 -1.0526964E+00
 2  1      6.0000000E+00 -9.5111605E+01
 3  1      6.0000000E+00 -9.7171259E+00
 4  1      3.0000000E+00 -3.9946418E-01
 3  2      1.0000000E+01 -3.0967224E+00
 
  Total energies
     One-electron contribution:   -2597.05093084762120
     Coulomb contribution     :   1921.44574099674310
     Exch-correl contribution :   51.7601183810626111
     Total                    :   -4466.73655346330179
 enter 0 if wish to recalculate atomic configuration
--->1
 for the following state - enter 0 for core or 1 for valence
    1    1    0  2.0000000E+00 -8.4718587E+02
--->0
 for the following state - enter 0 for core or 1 for valence
    2    2    0  2.0000000E+00 -1.0624195E+02
--->0
 for the following state - enter 0 for core or 1 for valence
    3    3    0  2.0000000E+00 -1.3475957E+01
--->0
 for the following state - enter 0 for core or 1 for valence
    4    4    0  2.0000000E+00 -1.0526964E+00
--->1
 for the following state - enter 0 for core or 1 for valence
    5    2    1  6.0000000E+00 -9.5111605E+01
--->0
 for the following state - enter 0 for core or 1 for valence
    6    3    1  6.0000000E+00 -9.7171259E+00
--->0
 for the following state - enter 0 for core or 1 for valence
    7    4    1  3.0000000E+00 -3.9946418E-01
--->1
 for the following state - enter 0 for core or 1 for valence
    8    3    2  1.0000000E+01 -3.0967224E+00
--->0
 core and valence kinetic energies 4415.73396019168376 22.7121892185972598
 core and valence external potential energies -10474.9323710014105 -191.152236986145340
 qcore,qvale,qtot,qchk= 27.9999999999999822 5.00000000000004086 33.0000000000000213 32.9999999999997371
 ecoul =  1761.36001313069323
 etxc,eexc =  50.4643660039952735 -155.289005973753831
 ecoul =  9.84112481495189151
 etxc,eexc =  0.851256996558574230 -2.79556922626119242
 ecoul =  1921.46591046503636
 etxc,eexc =  51.7604504880091909 -159.461287865267224
 core , valence and interaction coulomb energies
 1761.36001313069323 9.84112481495189151 150.264772519391272 150.245708412888831 150.283836625898545
 core , valence and interaction exc energies
 -155.289005973753831 -2.79556922626119242 -159.461287865267224
 ec =  -4453.12740365278751
 ev =  -161.394492178857377
 ecv =  148.888059854139073
 etotal =  -4465.63383597750544
 evale =  -12.5064323247183040
 enter 0 if you would like to run a frozen core calculation
 enter 1 if you would like to run a relaxed core calculation
--->0
 for each old n l occ eig listed, enter new occ
    4    4    0  2.0000000E+00 -1.0526964E+00
--->2
    7    4    1  3.0000000E+00 -3.9946418E-01
--->2
  new orbital listings completed
 4  0      2.0000000E+00
 4  1      2.0000000E+00
 
 nuclear charge    =  33
 core charge    =  27.9999999999999822
 valence electronic charge =  4.00000000000000000
 net charge        =  1.00000000000001776
 qcal electrons =  5.00000000000004086 4.00000000000000000
 Density convergence parameter set to  0.108900000000000002E-06
 ecoul =  1887.87015102776923
 etxc,eexc =  51.4682821912236150 -158.521623124824856
 v0, v0p =  271.165384256302218 554.931959439827551
 z , l =  33 0
  nodes at e=0   9
 z , l =  33 1
  nodes at e=0   7
 z , l =  33 2
  nodes at e=0   6
   results for loop =  0
  n  l     occupancy       energy
 4  0      2.0000000E+00 -1.8699895E+00
 4  1      2.0000000E+00 -1.1375783E+00
 qcal electrons =  3.99999999999998446 4.00000000000000000
 entering convrg with miter= 200
 entering convrg with loop 0
 qcal electrons =  3.99999999999997602 4.00000000000000000
   results for loop ,delta =  0 0.000000000000000000E+00
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718587E+02
 2  0      2.0000000E+00 -1.0624195E+02
 3  0      2.0000000E+00 -1.3475957E+01
 4  0      2.0000000E+00 -1.8699895E+00
 2  1      6.0000000E+00 -9.5111605E+01
 3  1      6.0000000E+00 -9.7171259E+00
 4  1      2.0000000E+00 -1.1375783E+00
 3  2      1.0000000E+01 -3.0967224E+00
 
  Total energies
     One-electron contribution:   -2599.76228110222519
     Coulomb contribution     :   1887.87015102776923
     Exch-correl contribution :   51.4682821912236150
     Total                    :   -4436.16414993877061
 ecoul =  1890.56625452713570
 etxc,eexc =  51.5009046401244817 -158.623911223205539
 v0, v0p =  271.275439677302415 554.903480775768685
 z , l =  33 0
  nodes at e=0   9
 z , l =  33 1
  nodes at e=0   7
 z , l =  33 2
  nodes at e=0   6
   results for loop =  1
  n  l     occupancy       energy
 4  0      2.0000000E+00 -1.8263036E+00
 4  1      2.0000000E+00 -1.1018310E+00
 qcal electrons =  3.99999999999999512 4.00000000000000000
 entering convrg with miter= 200
 entering convrg with loop 1
 den= 1 1.50556442042395755
 qcal electrons =  4.00000000000007638 4.00000000000000000
   results for loop ,delta =  1 1.50556442042395755
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718587E+02
 2  0      2.0000000E+00 -1.0624195E+02
 3  0      2.0000000E+00 -1.3475957E+01
 4  0      2.0000000E+00 -1.8263036E+00
 2  1      6.0000000E+00 -9.5111605E+01
 3  1      6.0000000E+00 -9.7171259E+00
 4  1      2.0000000E+00 -1.1018310E+00
 3  2      1.0000000E+01 -3.0967224E+00
 
  Total energies
     One-electron contribution:   -2599.60341476350959
     Coulomb contribution     :   1890.56625452713570
     Exch-correl contribution :   51.5009046401244817
     Total                    :   -4438.66876465052064
 ecoul =  1897.76080904186392
 etxc,eexc =  51.5893576496510846 -158.901565925357176
 v0, v0p =  271.567045829169501 554.825826495683032
 z , l =  33 0
  nodes at e=0   9
 z , l =  33 1
  nodes at e=0   7
 z , l =  33 2
  nodes at e=0   5
   results for loop =  2
  n  l     occupancy       energy
 4  0      2.0000000E+00 -1.7096479E+00
 4  1      2.0000000E+00 -1.0065965E+00
 qcal electrons =  3.99999999999999112 4.00000000000000000
 entering convrg with miter= 200
 entering convrg with loop 2
 den= 1 1.50556442042395755
 den= 2 0.883537298997627910E-02
 qcal electrons =  3.99999999999979350 4.00000000000000000
   results for loop ,delta =  2 0.883537298997627910E-02
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718587E+02
 2  0      2.0000000E+00 -1.0624195E+02
 3  0      2.0000000E+00 -1.3475957E+01
 4  0      2.0000000E+00 -1.7096479E+00
 2  1      6.0000000E+00 -9.5111605E+01
 3  1      6.0000000E+00 -9.7171259E+00
 4  1      2.0000000E+00 -1.0065965E+00
 3  2      1.0000000E+01 -3.0967224E+00
 
  Total energies
     One-electron contribution:   -2599.17963447216243
     Coulomb contribution     :   1897.76080904186392
     Exch-correl contribution :   51.5893576496510846
     Total                    :   -4445.35108586437491
 ecoul =  1897.63627101978818
 etxc,eexc =  51.5872116571351356 -158.895214913991936
 v0, v0p =  271.559130226359002 554.821501061504932
 z , l =  33 0
  nodes at e=0   9
 z , l =  33 1
  nodes at e=0   7
 z , l =  33 2
  nodes at e=0   5
   results for loop =  3
  n  l     occupancy       energy
 4  0      2.0000000E+00 -1.7085701E+00
 4  1      2.0000000E+00 -1.0052191E+00
 qcal electrons =  3.99999999999997513 4.00000000000000000
 entering convrg with miter= 200
 entering convrg with loop 3
 den= 1 1.50556442042395755
 den= 2 0.883537298997627910E-02
 den= 3 0.258824383186311675E-03
 qcal electrons =  4.00000013311389768 4.00000000000000000
   results for loop ,delta =  3 0.258824383186311675E-03
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718587E+02
 2  0      2.0000000E+00 -1.0624195E+02
 3  0      2.0000000E+00 -1.3475957E+01
 4  0      2.0000000E+00 -1.7085701E+00
 2  1      6.0000000E+00 -9.5111605E+01
 3  1      6.0000000E+00 -9.7171259E+00
 4  1      2.0000000E+00 -1.0052191E+00
 3  2      1.0000000E+01 -3.0967224E+00
 
  Total energies
     One-electron contribution:   -2599.17472384516759
     Coulomb contribution     :   1897.63627101978818
     Exch-correl contribution :   51.5872116571351356
     Total                    :   -4445.22378320782082
 ecoul =  1897.75041212676206
 etxc,eexc =  51.5883514221997359 -158.898990167131700
 v0, v0p =  271.562310807914514 554.817480750377172
 z , l =  33 0
  nodes at e=0   9
 z , l =  33 1
  nodes at e=0   7
 z , l =  33 2
  nodes at e=0   5
   results for loop =  4
  n  l     occupancy       energy
 4  0      2.0000000E+00 -1.7051967E+00
 4  1      2.0000000E+00 -1.0022132E+00
 qcal electrons =  3.99999999999999112 4.00000000000000000
 entering convrg with miter= 200
 entering convrg with loop 4
 den= 1 1.50556442042395755
 den= 2 0.883537298997627910E-02
 den= 3 0.258824383186311675E-03
 den= 4 0.122721130936568273E-06
 qcal electrons =  3.99999999999980904 4.00000000000000000
   results for loop ,delta =  4 0.122721130936568273E-06
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718587E+02
 2  0      2.0000000E+00 -1.0624195E+02
 3  0      2.0000000E+00 -1.3475957E+01
 4  0      2.0000000E+00 -1.7051967E+00
 2  1      6.0000000E+00 -9.5111605E+01
 3  1      6.0000000E+00 -9.7171259E+00
 4  1      2.0000000E+00 -1.0022132E+00
 3  2      1.0000000E+01 -3.0967224E+00
 
  Total energies
     One-electron contribution:   -2599.16196534616529
     Coulomb contribution     :   1897.75041212676206
     Exch-correl contribution :   51.5883514221997359
     Total                    :   -4445.32402605072730
 ecoul =  1897.74275342768169
 etxc,eexc =  51.5882854726949063 -158.898761433749598
 v0, v0p =  271.562162207941583 554.817968409779269
 z , l =  33 0
  nodes at e=0   9
 z , l =  33 1
  nodes at e=0   7
 z , l =  33 2
  nodes at e=0   5
   results for loop =  5
  n  l     occupancy       energy
 4  0      2.0000000E+00 -1.7054993E+00
 4  1      2.0000000E+00 -1.0024904E+00
 qcal electrons =  4.00000000000000266 4.00000000000000000
 entering convrg with miter= 200
 entering convrg with loop 5
 den= 1 1.50556442042395755
 den= 2 0.883537298997627910E-02
 den= 3 0.258824383186311675E-03
 den= 4 0.122721130936568273E-06
 den= 5 0.495116234763809670E-07
 qcal electrons =  4.00000000000004263 4.00000000000000000
   results for loop ,delta =  5 0.495116234763809670E-07
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718587E+02
 2  0      2.0000000E+00 -1.0624195E+02
 3  0      2.0000000E+00 -1.3475957E+01
 4  0      2.0000000E+00 -1.7054993E+00
 2  1      6.0000000E+00 -9.5111605E+01
 3  1      6.0000000E+00 -9.7171259E+00
 4  1      2.0000000E+00 -1.0024904E+00
 3  2      1.0000000E+01 -3.0967224E+00
 
  Total energies
     One-electron contribution:   -2599.16312498307934
     Coulomb contribution     :   1897.74275342768169
     Exch-correl contribution :   51.5882854726949063
     Total                    :   -4445.31759293806590
   calculation converged in 5  iterations
      for nz =  33
     delta(density)  =  0.495116234763809670E-07
   results for loop =  5
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718587E+02
 2  0      2.0000000E+00 -1.0624195E+02
 3  0      2.0000000E+00 -1.3475957E+01
 4  0      2.0000000E+00 -1.7054993E+00
 2  1      6.0000000E+00 -9.5111605E+01
 3  1      6.0000000E+00 -9.7171259E+00
 4  1      2.0000000E+00 -1.0024904E+00
 3  2      1.0000000E+01 -3.0967224E+00
 
  Total energies
     One-electron contribution:   -2599.16312498307934
     Coulomb contribution     :   1897.74275342768169
     Exch-correl contribution :   51.5882854726949063
     Total                    :   -4445.31759293806590
 core and valence kinetic energies 4415.73396019168376 21.5660411189013743
 core and valence external potential energies -10474.9323710014105 -166.146913185278635
 qcore,qvale,qtot,qchk= 27.9999999999999822 4.00000000000000266 31.9999999999999858 31.9999999999999609
 ecoul =  1761.36001313069323
 etxc,eexc =  50.4643660039952735 -155.289005973753831
 ecoul =  6.89068630344232069
 etxc,eexc =  0.695486658028418248 -2.28343883175021256
 ecoul =  1897.73338632064542
 etxc,eexc =  51.5881797399258417 -158.898421475882998
 core , valence and interaction coulomb energies
 1761.36001313069323 6.89068630344232069 129.482686886509782 129.466382649009034 129.498991124009621
 core , valence and interaction exc energies
 -155.289005973753831 -2.28343883175021256 -158.898421475882998
 ec =  -4453.12740365278751
 ev =  -139.973624594685134
 ecv =  128.156710216130818
 etotal =  -4464.94431803134194
 evale =  -11.8169143785543156
 enter 0 if you would like to run a frozen core calculation
 enter 1 if you would like to run a relaxed core calculation
--->1
 for each old n l occ eig listed, enter new occ
    4    4    0  2.0000000E+00 -1.7054993E+00
--->2
    7    4    1  2.0000000E+00 -1.0024904E+00
--->2
  new orbital listings completed
 
 
 nuclear charge    =  33
 electronic charge =  32.0000000000000000
 net charge        =  1.00000000000000000
 qcal electrons =  31.9999999999999609 32.0000000000000000
 Density convergence parameter set to  0.108900000000000002E-06
 ecoul =  1897.73338632065315
 etxc,eexc =  51.5881797399259412 -158.898421475883225
 v0, v0p =  271.561841899244428 554.818196199396198
 z , l =  33 0
  nodes at e=0   9
 z , l =  33 1
  nodes at e=0   7
 z , l =  33 2
  nodes at e=0   5
   results for loop =  0
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4794507E+02
 2  0      2.0000000E+00 -1.0699191E+02
 3  0      2.0000000E+00 -1.4211376E+01
 4  0      2.0000000E+00 -1.7057132E+00
 2  1      6.0000000E+00 -9.5863123E+01
 3  1      6.0000000E+00 -1.0452231E+01
 4  1      2.0000000E+00 -1.0026756E+00
 3  2      1.0000000E+01 -3.8296686E+00
 qcal electrons =  31.9999999999999432 32.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 0
 qcal electrons =  32.0000000000001705 32.0000000000000000
   results for loop ,delta =  0 0.000000000000000000E+00
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4794507E+02
 2  0      2.0000000E+00 -1.0699191E+02
 3  0      2.0000000E+00 -1.4211376E+01
 4  0      2.0000000E+00 -1.7057132E+00
 2  1      6.0000000E+00 -9.5863123E+01
 3  1      6.0000000E+00 -1.0452231E+01
 4  1      2.0000000E+00 -1.0026756E+00
 3  2      1.0000000E+01 -3.8296686E+00
 
  Total energies
     One-electron contribution:   -2619.90229004636512
     Coulomb contribution     :   1897.73338632065315
     Exch-correl contribution :   51.5881797399259412
     Total                    :   -4466.04749662709219
 ecoul =  1898.00710443332105
 etxc,eexc =  51.5931173478561007 -158.913498614483416
 v0, v0p =  271.577625986649082 554.817035082983466
 z , l =  33 0
  nodes at e=0   9
 z , l =  33 1
  nodes at e=0   7
 z , l =  33 2
  nodes at e=0   5
   results for loop =  1
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4792954E+02
 2  0      2.0000000E+00 -1.0697831E+02
 3  0      2.0000000E+00 -1.4204319E+01
 4  0      2.0000000E+00 -1.7047542E+00
 2  1      6.0000000E+00 -9.5849127E+01
 3  1      6.0000000E+00 -1.0445250E+01
 4  1      2.0000000E+00 -1.0020431E+00
 3  2      1.0000000E+01 -3.8229130E+00
 qcal electrons =  31.9999999999998863 32.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 1
 den= 1 0.187698201066293681E-01
 qcal electrons =  31.9999999999996518 32.0000000000000000
   results for loop ,delta =  1 0.187698201066293681E-01
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4792954E+02
 2  0      2.0000000E+00 -1.0697831E+02
 3  0      2.0000000E+00 -1.4204319E+01
 4  0      2.0000000E+00 -1.7047542E+00
 2  1      6.0000000E+00 -9.5849127E+01
 3  1      6.0000000E+00 -1.0445250E+01
 4  1      2.0000000E+00 -1.0020431E+00
 3  2      1.0000000E+01 -3.8229130E+00
 
  Total energies
     One-electron contribution:   -2619.63333510363827
     Coulomb contribution     :   1898.00710443332105
     Exch-correl contribution :   51.5931173478561007
     Total                    :   -4466.04732218910340
 ecoul =  1898.31075593105106
 etxc,eexc =  51.5986151178305334 -158.930283652425032
 v0, v0p =  271.594754698737177 554.816125679518677
 z , l =  33 0
  nodes at e=0   9
 z , l =  33 1
  nodes at e=0   7
 z , l =  33 2
  nodes at e=0   5
   results for loop =  2
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4791264E+02
 2  0      2.0000000E+00 -1.0696330E+02
 3  0      2.0000000E+00 -1.4196374E+01
 4  0      2.0000000E+00 -1.7037828E+00
 2  1      6.0000000E+00 -9.5833714E+01
 3  1      6.0000000E+00 -1.0437399E+01
 4  1      2.0000000E+00 -1.0014347E+00
 3  2      1.0000000E+01 -3.8153324E+00
 qcal electrons =  31.9999999999997051 32.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 2
 den= 1 0.187698201066293681E-01
 den= 2 0.145355757732966738E-03
 qcal electrons =  32.0000000000013287 32.0000000000000000
   results for loop ,delta =  2 0.145355757732966738E-03
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4791264E+02
 2  0      2.0000000E+00 -1.0696330E+02
 3  0      2.0000000E+00 -1.4196374E+01
 4  0      2.0000000E+00 -1.7037828E+00
 2  1      6.0000000E+00 -9.5833714E+01
 3  1      6.0000000E+00 -1.0437399E+01
 4  1      2.0000000E+00 -1.0014347E+00
 3  2      1.0000000E+01 -3.8153324E+00
 
  Total energies
     One-electron contribution:   -2619.33507566564640
     Coulomb contribution     :   1898.31075593105106
     Exch-correl contribution :   51.5986151178305334
     Total                    :   -4466.04721647886709
 ecoul =  1898.28918725378048
 etxc,eexc =  51.5983046095224935 -158.929325658554717
 v0, v0p =  271.592215899228790 554.817519423063345
 z , l =  33 0
  nodes at e=0   9
 z , l =  33 1
  nodes at e=0   7
 z , l =  33 2
  nodes at e=0   5
   results for loop =  3
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4791495E+02
 2  0      2.0000000E+00 -1.0696462E+02
 3  0      2.0000000E+00 -1.4196520E+01
 4  0      2.0000000E+00 -1.7041897E+00
 2  1      6.0000000E+00 -9.5835202E+01
 3  1      6.0000000E+00 -1.0437569E+01
 4  1      2.0000000E+00 -1.0018180E+00
 3  2      1.0000000E+01 -3.8155508E+00
 qcal electrons =  32.0000000000000924 32.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 3
 den= 1 0.187698201066293681E-01
 den= 2 0.145355757732966738E-03
 den= 3 0.268427481387677977E-06
 qcal electrons =  31.9999999999963869 32.0000000000000000
   results for loop ,delta =  3 0.268427481387677977E-06
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4791495E+02
 2  0      2.0000000E+00 -1.0696462E+02
 3  0      2.0000000E+00 -1.4196520E+01
 4  0      2.0000000E+00 -1.7041897E+00
 2  1      6.0000000E+00 -9.5835202E+01
 3  1      6.0000000E+00 -1.0437569E+01
 4  1      2.0000000E+00 -1.0018180E+00
 3  2      1.0000000E+01 -3.8155508E+00
 
  Total energies
     One-electron contribution:   -2619.35633574761459
     Coulomb contribution     :   1898.28918725378048
     Exch-correl contribution :   51.5983046095224935
     Total                    :   -4466.04721839187278
 ecoul =  1898.29326468173826
 etxc,eexc =  51.5983954822258681 -158.929601663928707
 v0, v0p =  271.592595972435674 554.817375068515275
 z , l =  33 0
  nodes at e=0   9
 z , l =  33 1
  nodes at e=0   7
 z , l =  33 2
  nodes at e=0   5
   results for loop =  4
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4791460E+02
 2  0      2.0000000E+00 -1.0696440E+02
 3  0      2.0000000E+00 -1.4196437E+01
 4  0      2.0000000E+00 -1.7041844E+00
 2  1      6.0000000E+00 -9.5834966E+01
 3  1      6.0000000E+00 -1.0437487E+01
 4  1      2.0000000E+00 -1.0018162E+00
 3  2      1.0000000E+01 -3.8154742E+00
 qcal electrons =  31.9999999999998863 32.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 4
 den= 1 0.187698201066293681E-01
 den= 2 0.145355757732966738E-03
 den= 3 0.268427481387677977E-06
 den= 4 0.118750745615238348E-06
 qcal electrons =  32.0000000000003837 32.0000000000000000
   results for loop ,delta =  4 0.118750745615238348E-06
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4791460E+02
 2  0      2.0000000E+00 -1.0696440E+02
 3  0      2.0000000E+00 -1.4196437E+01
 4  0      2.0000000E+00 -1.7041844E+00
 2  1      6.0000000E+00 -9.5834966E+01
 3  1      6.0000000E+00 -1.0437487E+01
 4  1      2.0000000E+00 -1.0018162E+00
 3  2      1.0000000E+01 -3.8154742E+00
 
  Total energies
     One-electron contribution:   -2619.35234853497468
     Coulomb contribution     :   1898.29326468173826
     Exch-correl contribution :   51.5983954822258681
     Total                    :   -4466.04721773448728
 ecoul =  1898.29193079363495
 etxc,eexc =  51.5983744286394028 -158.929537226540930
 v0, v0p =  271.592595203417432 554.817311001733742
 z , l =  33 0
  nodes at e=0   9
 z , l =  33 1
  nodes at e=0   7
 z , l =  33 2
  nodes at e=0   5
   results for loop =  5
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4791462E+02
 2  0      2.0000000E+00 -1.0696446E+02
 3  0      2.0000000E+00 -1.4196489E+01
 4  0      2.0000000E+00 -1.7041830E+00
 2  1      6.0000000E+00 -9.5835016E+01
 3  1      6.0000000E+00 -1.0437537E+01
 4  1      2.0000000E+00 -1.0018128E+00
 3  2      1.0000000E+01 -3.8155222E+00
 qcal electrons =  31.9999999999999183 32.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 5
 den= 1 0.187698201066293681E-01
 den= 2 0.145355757732966738E-03
 den= 3 0.268427481387677977E-06
 den= 4 0.118750745615238348E-06
 den= 5 0.293526269295804445E-09
 qcal electrons =  31.9999999999997726 32.0000000000000000
   results for loop ,delta =  5 0.293526269295804445E-09
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4791462E+02
 2  0      2.0000000E+00 -1.0696446E+02
 3  0      2.0000000E+00 -1.4196489E+01
 4  0      2.0000000E+00 -1.7041830E+00
 2  1      6.0000000E+00 -9.5835016E+01
 3  1      6.0000000E+00 -1.0437537E+01
 4  1      2.0000000E+00 -1.0018128E+00
 3  2      1.0000000E+01 -3.8155222E+00
 
  Total energies
     One-electron contribution:   -2619.35366167724897
     Coulomb contribution     :   1898.29193079363495
     Exch-correl contribution :   51.5983744286394028
     Total                    :   -4466.04721804224482
   calculation converged in 5  iterations
      for nz =  33
     delta(density)  =  0.293526269295804445E-09
   results for loop =  5
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4791462E+02
 2  0      2.0000000E+00 -1.0696446E+02
 3  0      2.0000000E+00 -1.4196489E+01
 4  0      2.0000000E+00 -1.7041830E+00
 2  1      6.0000000E+00 -9.5835016E+01
 3  1      6.0000000E+00 -1.0437537E+01
 4  1      2.0000000E+00 -1.0018128E+00
 3  2      1.0000000E+01 -3.8155222E+00
 
  Total energies
     One-electron contribution:   -2619.35366167724897
     Coulomb contribution     :   1898.29193079363495
     Exch-correl contribution :   51.5983744286394028
     Total                    :   -4466.04721804224482
 core and valence kinetic energies 4416.25520825683452 21.5326704169242973
 core and valence external potential energies -10476.0624352684317 -166.032737901995858
 qcore,qvale,qtot,qchk= 27.9999999999999645 3.99999999999996758 31.9999999999999325 31.9999999999999183
 ecoul =  1761.99542799295705
 etxc,eexc =  50.4764347979799339 -155.326035496404245
 ecoul =  6.88626862092332548
 etxc,eexc =  0.695054803811214095 -2.28206159158765765
 ecoul =  1898.29234239263860
 etxc,eexc =  51.5983789678783396 -158.929551423698143
 core , valence and interaction coulomb energies
 1761.99542799295705 6.88626862092332548 129.410645778758180 129.394351945478547 129.426939612068907
 core , valence and interaction exc energies
 -155.326035496404245 -2.28206159158765765 -158.929551423698143
 ec =  -4453.13783451504423
 ev =  -139.895860455735885
 ecv =  128.089191443051931
 etotal =  -4464.94450352772765
 evale =  -11.8066690126839546
 enter 0 if you would like to run a frozen core calculation
 enter 1 if you would like to run a relaxed core calculation
--->2
 terminating frozencore calculation
 input rdenmax
--->6
  energy results for # configurations = 2
natalie@<f1n11>/users/faculty/phy/natalie/www-home/s99phy346/programs:

script done on Thu Jan 28 09:38:43 EST 199