1     ***** H-F-S MOLECULAR CALCULATION FOR  MOMOLECULE *****


          SCCS OF QGRN STATE
          FILE NO.
          IOUT,IEIG,ITP,IYL,ISAV,IPUN,IFL1,IFL2,IFL3,IFL4,IFL5,IFL6,JFL1,JFL2,JFL3,JFL4,JFL6,JFL7,JFL8
             8   9  15  12  16   17   14   25   27   36    8    8    5    3   26   32   11   35   21


          NO. OF MESH POINTS =  300      NO. OF D-V SAMPLING POINTS =     82000       NCYCLE = 10


           MOLECULE CONTAINS  41 ATOMS CONSIST OF   5 DIFFERENT ATOMS
          CLUSTER CONSIST OF  41 AND   5 DIFFERENT ATOMS
           NO OF CORE USED IS   15


              1 ATOMS OF  C H              4 ATOMS OF  C H             12 ATOMS OF  C H             12 ATOMS OF  C H
             12 ATOMS OF  C H


              1 TH  ATOM   ND =  1              2 TH  ATOM   ND =  2              3 TH  ATOM   ND =  2
              4 TH  ATOM   ND =  2              5 TH  ATOM   ND =  2              6 TH  ATOM   ND =  3
              7 TH  ATOM   ND =  3              8 TH  ATOM   ND =  3              9 TH  ATOM   ND =  3
             10 TH  ATOM   ND =  3             11 TH  ATOM   ND =  3             12 TH  ATOM   ND =  3
             13 TH  ATOM   ND =  3             14 TH  ATOM   ND =  3             15 TH  ATOM   ND =  3
             16 TH  ATOM   ND =  3             17 TH  ATOM   ND =  3             18 TH  ATOM   ND =  4
             19 TH  ATOM   ND =  4             20 TH  ATOM   ND =  4             21 TH  ATOM   ND =  4
             22 TH  ATOM   ND =  4             23 TH  ATOM   ND =  4             24 TH  ATOM   ND =  4
             25 TH  ATOM   ND =  4             26 TH  ATOM   ND =  4             27 TH  ATOM   ND =  4
             28 TH  ATOM   ND =  4             29 TH  ATOM   ND =  4             30 TH  ATOM   ND =  5
             31 TH  ATOM   ND =  5             32 TH  ATOM   ND =  5             33 TH  ATOM   ND =  5
             34 TH  ATOM   ND =  5             35 TH  ATOM   ND =  5             36 TH  ATOM   ND =  5
             37 TH  ATOM   ND =  5             38 TH  ATOM   ND =  5             39 TH  ATOM   ND =  5
             40 TH  ATOM   ND =  5             41 TH  ATOM   ND =  5


          FOLLOWING ATOMS USED FOR M.O. CALCULATION


           C HFS ATOM CALC.                       

              1  300 MESH POINTS,    3 CORES USED

          ATOM NO. =  6.0 XALPHA =   0.70000MESH INCREMENT IN LOG SCALE =   0.03125


           C HFS ATOM CALC.                       

              2  300 MESH POINTS,    3 CORES USED

          ATOM NO. =  6.0 XALPHA =   0.70000MESH INCREMENT IN LOG SCALE =   0.03125


           C HFS ATOM CALC.                       

              3  300 MESH POINTS,    3 CORES USED

          ATOM NO. =  6.0 XALPHA =   0.70000MESH INCREMENT IN LOG SCALE =   0.03125


           C HFS ATOM CALC.                       

              4  300 MESH POINTS,    3 CORES USED

          ATOM NO. =  6.0 XALPHA =   0.70000MESH INCREMENT IN LOG SCALE =   0.03125


           C HFS ATOM CALC.                       

              5  300 MESH POINTS,    3 CORES USED

          ATOM NO. =  6.0 XALPHA =   0.70000MESH INCREMENT IN LOG SCALE =   0.03125


          FOLLOWING CORES USED

              1    LOCOR =  1    NNLZ = 100    NO.OF ELECTRONS =   2.00014
              2    LOCOR =  1    NNLZ = 200    NO.OF ELECTRONS =   1.17554
              3    LOCOR =  1    NNLZ = 210    NO.OF ELECTRONS =   2.89553
              4    LOCOR =  2    NNLZ = 100    NO.OF ELECTRONS =   2.00003
              5    LOCOR =  2    NNLZ = 200    NO.OF ELECTRONS =   1.20537
              6    LOCOR =  2    NNLZ = 210    NO.OF ELECTRONS =   2.67537
              7    LOCOR =  3    NNLZ = 100    NO.OF ELECTRONS =   2.00009
              8    LOCOR =  3    NNLZ = 200    NO.OF ELECTRONS =   1.16307
              9    LOCOR =  3    NNLZ = 210    NO.OF ELECTRONS =   2.82906
             10    LOCOR =  4    NNLZ = 100    NO.OF ELECTRONS =   1.99999
             11    LOCOR =  4    NNLZ = 200    NO.OF ELECTRONS =   1.56975
             12    LOCOR =  4    NNLZ = 210    NO.OF ELECTRONS =   2.48535
             13    LOCOR =  5    NNLZ = 100    NO.OF ELECTRONS =   2.00002
             14    LOCOR =  5    NNLZ = 200    NO.OF ELECTRONS =   1.79437
             15    LOCOR =  5    NNLZ = 210    NO.OF ELECTRONS =   2.19209


           ABOVE DATA USED FOR STARTING POINT AND DIMENSIONS  CHECKED *****
1  AT THE BEGINING OF SYMTRY
 NO. OF SYMMETRY BLOCKS =    0


 ISYML (  1 ) =   1      JSYML (  1 ) =   1



                 
 NO. OF SYMMETRY ORBITALS =  205 NO. OF ATOMI C ORBITALS =  205 AND MM =  205



 NO. OF  SYMMETRY BLOCKS USED =    1
1THE NUMBER OF ATOMIC ORBITALS =  205


  AT THE END OF SYMTRY
1

          ATOM POSITIONS IN THE CLUSTER(A.U.)

       X            Y            Z           TICK         ALF           R0          ATOM

      0.00000      0.00000      0.00000                                              C H USE POTENTIAL
+                                             0.02439      1.00000      1.50000                            AND WAVE FUNCTIONS
     -1.68522      1.68522      1.68522                                              C H USE POTENTIAL
+                                             0.04878      1.00000      1.50000                            AND WAVE FUNCTIONS
      1.68522     -1.68522      1.68522                                              C H USE POTENTIAL
+                                             0.07317      1.00000      1.50000                            AND WAVE FUNCTIONS
      1.68522      1.68522     -1.68522                                              C H USE POTENTIAL
+                                             0.09756      1.00000      1.50000                            AND WAVE FUNCTIONS
     -1.68522     -1.68522     -1.68522                                              C H USE POTENTIAL
+                                             0.12195      1.00000      1.50000                            AND WAVE FUNCTIONS
      0.00000     -3.37044      3.37044                                              C H USE POTENTIAL
+                                             0.14634      1.00000      1.50000                            AND WAVE FUNCTIONS
      3.37044      0.00000      3.37044                                              C H USE POTENTIAL
+                                             0.17073      1.00000      1.50000                            AND WAVE FUNCTIONS
      3.37044     -3.37044      0.00000                                              C H USE POTENTIAL
+                                             0.19512      1.00000      1.50000                            AND WAVE FUNCTIONS
      0.00000      3.37044      3.37044                                              C H USE POTENTIAL
+                                             0.21951      1.00000      1.50000                            AND WAVE FUNCTIONS
      3.37044      3.37044      0.00000                                              C H USE POTENTIAL
+                                             0.24390      1.00000      1.50000                            AND WAVE FUNCTIONS
      0.00000     -3.37044     -3.37044                                              C H USE POTENTIAL
+                                             0.26829      1.00000      1.50000                            AND WAVE FUNCTIONS
      3.37044      0.00000     -3.37044                                              C H USE POTENTIAL
+                                             0.29268      1.00000      1.50000                            AND WAVE FUNCTIONS
     -3.37044      0.00000      3.37044                                              C H USE POTENTIAL
+                                             0.31707      1.00000      1.50000                            AND WAVE FUNCTIONS
     -3.37044     -3.37044      0.00000                                              C H USE POTENTIAL
+                                             0.34146      1.00000      1.50000                            AND WAVE FUNCTIONS
      0.00000      3.37044     -3.37044                                              C H USE POTENTIAL
+                                             0.36585      1.00000      1.50000                            AND WAVE FUNCTIONS
     -3.37044      3.37044      0.00000                                              C H USE POTENTIAL
+                                             0.39024      1.00000      1.50000                            AND WAVE FUNCTIONS
     -3.37044      0.00000     -3.37044                                              C H USE POTENTIAL
+                                             0.41463      1.00000      1.50000                            AND WAVE FUNCTIONS
     -1.68522     -5.05566      1.68522                                              C H USE POTENTIAL
+                                             0.43902      1.00000      1.50000                            AND WAVE FUNCTIONS
      1.68522      5.05566      1.68522                                              C H USE POTENTIAL
+                                             0.46341      1.00000      1.50000                            AND WAVE FUNCTIONS
      1.68522     -5.05566     -1.68522                                              C H USE POTENTIAL
+                                             0.48780      1.00000      1.50000                            AND WAVE FUNCTIONS
     -1.68522      5.05566     -1.68522                                              C H USE POTENTIAL
+                                             0.51220      1.00000      1.50000                            AND WAVE FUNCTIONS
     -1.68522      1.68522     -5.05566                                              C H USE POTENTIAL
+                                             0.53659      1.00000      1.50000                            AND WAVE FUNCTIONS
      1.68522     -1.68522     -5.05566                                              C H USE POTENTIAL
+                                             0.56098      1.00000      1.50000                            AND WAVE FUNCTIONS
      1.68522      1.68522      5.05566                                              C H USE POTENTIAL
+                                             0.58537      1.00000      1.50000                            AND WAVE FUNCTIONS
     -1.68522     -1.68522      5.05566                                              C H USE POTENTIAL
+                                             0.60976      1.00000      1.50000                            AND WAVE FUNCTIONS
      5.05566      1.68522      1.68522                                              C H USE POTENTIAL
+                                             0.63415      1.00000      1.50000                            AND WAVE FUNCTIONS
     -5.05566     -1.68522      1.68522                                              C H USE POTENTIAL
+                                             0.65854      1.00000      1.50000                            AND WAVE FUNCTIONS
     -5.05566      1.68522     -1.68522                                              C H USE POTENTIAL
+                                             0.68293      1.00000      1.50000                            AND WAVE FUNCTIONS
      5.05566     -1.68522     -1.68522                                              C H USE POTENTIAL
+                                             0.70732      1.00000      1.50000                            AND WAVE FUNCTIONS
     -1.68522     -5.05566     -5.05566                                              C H USE POTENTIAL
+                                             0.73171      1.00000      1.50000                            AND WAVE FUNCTIONS
      1.68522      5.05566     -5.05566                                              C H USE POTENTIAL
+                                             0.75610      1.00000      1.50000                            AND WAVE FUNCTIONS
      1.68522     -5.05566      5.05566                                              C H USE POTENTIAL
+                                             0.78049      1.00000      1.50000                            AND WAVE FUNCTIONS
     -1.68522      5.05566      5.05566                                              C H USE POTENTIAL
+                                             0.80488      1.00000      1.50000                            AND WAVE FUNCTIONS
      5.05566     -5.05566      1.68522                                              C H USE POTENTIAL
+                                             0.82927      1.00000      1.50000                            AND WAVE FUNCTIONS
     -5.05566      5.05566      1.68522                                              C H USE POTENTIAL
+                                             0.85366      1.00000      1.50000                            AND WAVE FUNCTIONS
     -5.05566     -5.05566     -1.68522                                              C H USE POTENTIAL
+                                             0.87805      1.00000      1.50000                            AND WAVE FUNCTIONS
      5.05566      5.05566     -1.68522                                              C H USE POTENTIAL
+                                             0.90244      1.00000      1.50000                            AND WAVE FUNCTIONS
      5.05566      1.68522     -5.05566                                              C H USE POTENTIAL
+                                             0.92683      1.00000      1.50000                            AND WAVE FUNCTIONS
     -5.05566     -1.68522     -5.05566                                              C H USE POTENTIAL
+                                             0.95122      1.00000      1.50000                            AND WAVE FUNCTIONS
     -5.05566      1.68522      5.05566                                              C H USE POTENTIAL
+                                             0.97561      1.00000      1.50000                            AND WAVE FUNCTIONS
      5.05566     -1.68522      5.05566                                              C H USE POTENTIAL
+                                             1.00000      1.00000      1.50000                            AND WAVE FUNCTIONS


          VECBAS =    0.1414213562E+01    0.1732050808E+01    0.2236067977E+01
1  AT THE BEGINING OF ATCALC
  ATOM CHARGE FOR ATOM  1
  ATOM CHARGE FOR ATOM  2
  ATOM CHARGE FOR ATOM  3
  ATOM CHARGE FOR ATOM  4
  ATOM CHARGE FOR ATOM  5


     ATOM CHARGE CALC. END 
1


     *** D-V SCAT ITERATION START 
     IEND,ICYCLE,LITERN =    0   10    0
NSCF,NSCC,MFIX,MFLZWELLSCCS        
 NMAX,PHM,TOLE,DEL,SHIKII =     82000 0.22217E+00 0.10000E-06 0.10000E-06 0.10000E-08
JPRT,IWRE,NDWAV,NDVR=    0    0    0    0
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  C H FOR NON- SPIN



              1   E=      -11.59619 HR      (  100)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.64317E+02   0.56086E+01   0.10000E+01   0.27268E+00   0.10084E+00   0.26991E-01   0.14131E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.7429959224E+03   -0.2291968035E-03    0.0000000000E+00


              2   E=       -2.21539 HR      (  200)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.38866E+01   0.97052E+00   0.10000E+01   0.14527E+01   0.24559E+01   0.99317E+01   0.59003E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4252074036E+02   -0.1302514835E-04    0.0000000000E+00


              3   E=       -1.88261 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.21370E+01   0.10738E+01   0.87759E+00   0.10000E+01   0.14484E+01   0.25144E+01   0.11373E+02   0.77945E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.9097812596E-04   -0.9953156116E-11   -0.9215885293E-10


 ***TOTAL****    0.2634298931E-03   -0.2881966213E-10   -0.2668487234E-09
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  C H FOR NON- SPIN



              1   E=      -11.72069 HR      (  100)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.64323E+02   0.56090E+01   0.10000E+01   0.27264E+00   0.10080E+00   0.26959E-01   0.14096E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.7430633972E+03   -0.2292176175E-03    0.0000000000E+00


              2   E=       -2.31325 HR      (  200)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.39714E+01   0.98076E+00   0.10000E+01   0.14394E+01   0.24098E+01   0.95390E+01   0.55347E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4353723742E+02   -0.1333652640E-04    0.0000000000E+00


              3   E=       -1.98079 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.22099E+01   0.11011E+01   0.88951E+00   0.10000E+01   0.14276E+01   0.24420E+01   0.10715E+02   0.71138E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.9469104085E-04   -0.1035935509E-10   -0.9591995455E-10


 ***TOTAL****    0.2533335700E-03   -0.2771510783E-10   -0.2566213688E-09
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  C H FOR NON- SPIN



              1   E=      -11.64739 HR      (  100)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.64322E+02   0.56088E+01   0.10000E+01   0.27266E+00   0.10082E+00   0.26977E-01   0.14116E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.7430558120E+03   -0.2292152781E-03    0.0000000000E+00


              2   E=       -2.25575 HR      (  200)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.39209E+01   0.97467E+00   0.10000E+01   0.14473E+01   0.24369E+01   0.97687E+01   0.57471E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4293161623E+02   -0.1315100974E-04    0.0000000000E+00


              3   E=       -1.92305 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.21664E+01   0.10848E+01   0.88243E+00   0.10000E+01   0.14399E+01   0.24845E+01   0.11098E+02   0.75070E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.9246951347E-04   -0.1011631635E-10   -0.9366959587E-10


 ***TOTAL****    0.2616018018E-03   -0.2861966594E-10   -0.2649969069E-09
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  C H FOR NON- SPIN



              1   E=      -11.60656 HR      (  100)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.64283E+02   0.56070E+01   0.10000E+01   0.27275E+00   0.10088E+00   0.27011E-01   0.14143E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.7424764916E+03   -0.2290365676E-03    0.0000000000E+00


              2   E=       -2.22366 HR      (  200)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.39014E+01   0.97225E+00   0.10000E+01   0.14507E+01   0.24488E+01   0.98741E+01   0.58487E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4269422805E+02   -0.1307829190E-04    0.0000000000E+00


              3   E=       -1.89127 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.21508E+01   0.10789E+01   0.87975E+00   0.10000E+01   0.14448E+01   0.25023E+01   0.11268E+02   0.76910E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.9166619090E-04   -0.1002843155E-10   -0.9285584767E-10


 ***TOTAL****    0.2278225676E-03   -0.2492416235E-10   -0.2307792810E-09
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  C H FOR NON- SPIN



              1   E=      -11.65153 HR      (  100)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.64265E+02   0.56063E+01   0.10000E+01   0.27277E+00   0.10090E+00   0.27011E-01   0.14139E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.7422023483E+03   -0.2289519987E-03    0.0000000000E+00


              2   E=       -2.25908 HR      (  200)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.39366E+01   0.97648E+00   0.10000E+01   0.14453E+01   0.24302E+01   0.97163E+01   0.57025E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4311368312E+02   -0.1320678130E-04    0.0000000000E+00


              3   E=       -1.92701 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.21816E+01   0.10904E+01   0.88475E+00   0.10000E+01   0.14362E+01   0.24724E+01   0.10999E+02   0.74142E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.9322839035E-04   -0.1019933873E-10   -0.9443832156E-10


 ***TOTAL****    0.2043650222E-03   -0.2235786843E-10   -0.2070173003E-09
1

          AT THE BEGINING OF FOCKM




          AT THE END OF FOCKM








     *** H AND S MATRIX AND COEFF. FOR     
1


      TOTAL POPULATION FOR   1TH ITERATION
    M   LO KIDO       SHOKICHI         SHUCHI
    1    1  100        2.00014        2.00014        2.00014
    2    1  200        1.17554        1.17555        1.17555
    3    1  210        2.89553        2.89554        2.89554
    4    2  100        2.00003        8.00012        2.00003
    5    2  200        1.20537        4.82148        1.20537
    6    2  210        2.67537       10.70145        2.67536
    7    3  100        2.00009       24.00110        2.00009
    8    3  200        1.16307       13.95691        1.16308
    9    3  210        2.82906       33.94876        2.82906
   10    4  100        1.99999       23.99990        1.99999
   11    4  200        1.56975       18.83703        1.56975
   12    4  210        2.48535       29.82415        2.48535
   13    5  100        2.00002       24.00028        2.00002
   14    5  200        1.79437       21.53250        1.79437
   15    5  210        2.19209       26.30509        2.19209



     M,D,TOLM =   15   0.696543-308   0.100000E-05


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   1  RHO,RH,D,RHO,RH,DD = 0.120262E+03 0.120262E+03 0.602740E-04 0.992746E-09 0.992867E-09 0.121758E-03


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   2  RHO,RH,D,RHO,RH,DD = 0.112114E+03 0.112114E+03 0.445052E-04 0.608052E-09 0.607994E-09 0.963242E-04


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   3  RHO,RH,D,RHO,RH,DD = 0.119761E+03 0.119761E+03 0.358935E-04 0.817143E-09 0.817185E-09 0.518584E-04


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   4  RHO,RH,D,RHO,RH,DD = 0.120699E+03 0.120699E+03 0.371886E-04 0.842692E-09 0.842671E-09 0.247290E-04


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   5  RHO,RH,D,RHO,RH,DD = 0.121730E+03 0.121730E+03 0.452805E-04 0.652982E-09 0.652977E-09 0.751835E-05



          *** M.O. EIGENVALUE 

                            (RY)         (HR)         (EV)

    1    1               -19.43036     -9.71518   -264.32142   2.00000
    2    2               -19.43032     -9.71516   -264.32099   2.00000
    3    3               -19.43029     -9.71514   -264.32047   2.00000
    4    4               -19.43028     -9.71514   -264.32043   2.00000
    5    5               -19.39364     -9.69682   -263.82202   2.00000
    6    6               -19.34130     -9.67065   -263.10990   2.00000
    7    7               -19.34116     -9.67058   -263.10800   2.00000
    8    8               -19.34115     -9.67057   -263.10787   2.00000
    9    9               -19.34113     -9.67056   -263.10763   2.00000
   10   10               -19.34113     -9.67056   -263.10758   2.00000
   11   11               -19.34111     -9.67055   -263.10736   2.00000
   12   12               -19.34111     -9.67055   -263.10731   2.00000
   13   13               -19.34110     -9.67055   -263.10726   2.00000
   14   14               -19.34110     -9.67055   -263.10724   2.00000
   15   15               -19.34108     -9.67054   -263.10699   2.00000
   16   16               -19.34108     -9.67054   -263.10690   2.00000
   17   17               -19.34104     -9.67052   -263.10649   2.00000
   18   18               -19.31623     -9.65811   -262.76891   2.00000
   19   19               -19.31623     -9.65811   -262.76888   2.00000
   20   20               -19.31622     -9.65811   -262.76880   2.00000
   21   21               -19.31622     -9.65811   -262.76879   2.00000
   22   22               -19.31620     -9.65810   -262.76854   2.00000
   23   23               -19.31619     -9.65809   -262.76831   2.00000
   24   24               -19.31618     -9.65809   -262.76826   2.00000
   25   25               -19.31618     -9.65809   -262.76823   2.00000
   26   26               -19.31618     -9.65809   -262.76820   2.00000
   27   27               -19.31618     -9.65809   -262.76820   2.00000
   28   28               -19.31617     -9.65809   -262.76816   2.00000
   29   29               -19.31615     -9.65808   -262.76785   2.00000
   30   30               -19.27353     -9.63676   -262.18802   2.00000
   31   31               -19.27349     -9.63675   -262.18751   2.00000
   32   32               -19.27348     -9.63674   -262.18735   2.00000
   33   33               -19.27347     -9.63674   -262.18728   2.00000
   34   34               -19.27344     -9.63672   -262.18686   2.00000
   35   35               -19.27344     -9.63672   -262.18680   2.00000
   36   36               -19.27343     -9.63672   -262.18674   2.00000
   37   37               -19.27340     -9.63670   -262.18627   2.00000
   38   38               -19.27339     -9.63670   -262.18616   2.00000
   39   39               -19.27339     -9.63670   -262.18615   2.00000
   40   40               -19.27338     -9.63669   -262.18606   2.00000
   41   41               -19.27338     -9.63669   -262.18601   2.00000
   42   42                -1.51256     -0.75628    -20.57612   2.00000
   43   43                -1.36233     -0.68116    -18.53248   2.00000
   44   44                -1.36227     -0.68114    -18.53172   2.00000
   45   45                -1.36186     -0.68093    -18.52605   2.00000
   46   46                -1.22432     -0.61216    -16.65508   2.00000
   47   47                -1.22407     -0.61203    -16.65162   2.00000
   48   48                -1.22359     -0.61179    -16.64510   2.00000
   49   49                -1.16687     -0.58344    -15.87362   2.00000
   50   50                -1.14445     -0.57222    -15.56851   2.00000
   51   51                -1.14339     -0.57169    -15.55413   2.00000
   52   52                -1.09189     -0.54594    -14.85351   2.00000
   53   53                -1.09118     -0.54559    -14.84385   2.00000
   54   54                -1.09063     -0.54531    -14.83638   2.00000
   55   55                -0.94400     -0.47200    -12.84172   2.00000
   56   56                -0.93311     -0.46656    -12.69364   2.00000
   57   57                -0.93249     -0.46624    -12.68515   2.00000
   58   58                -0.93201     -0.46601    -12.67867   2.00000
   59   59                -0.87544     -0.43772    -11.90913   2.00000
   60   60                -0.87507     -0.43753    -11.90400   2.00000
   61   61                -0.87484     -0.43742    -11.90098   2.00000
   62   62                -0.82411     -0.41206    -11.21087   2.00000
   63   63                -0.82365     -0.41183    -11.20459   2.00000
   64   64                -0.80474     -0.40237    -10.94727   2.00000
   65   65                -0.80418     -0.40209    -10.93970   2.00000
   66   66                -0.80353     -0.40176    -10.93084   2.00000
   67   67                -0.76737     -0.38369    -10.43899   2.00000
   68   68                -0.76727     -0.38363    -10.43757   2.00000
   69   69                -0.76573     -0.38287    -10.41666   2.00000
   70   70                -0.73907     -0.36953    -10.05395   2.00000
   71   71                -0.68018     -0.34009     -9.25283   2.00000
   72   72                -0.67969     -0.33985     -9.24624   2.00000
   73   73                -0.67887     -0.33943     -9.23500   2.00000
   74   74                -0.61636     -0.30818     -8.38462   2.00000
   75   75                -0.61620     -0.30810     -8.38255   2.00000
   76   76                -0.61544     -0.30772     -8.37217   2.00000
   77   77                -0.57848     -0.28924     -7.86942   2.00000
   78   78                -0.57684     -0.28842     -7.84712   2.00000
   79   79                -0.55618     -0.27809     -7.56605   2.00000
   80   80                -0.55556     -0.27778     -7.55753   2.00000
   81   81                -0.55486     -0.27743     -7.54804   2.00000
   82   82                -0.51799     -0.25900     -7.04655   2.00000
   83   83                -0.51718     -0.25859     -7.03543   2.00000
   84   84                -0.48782     -0.24391     -6.63610   2.00000
   85   85                -0.48728     -0.24364     -6.62877   2.00000
   86   86                -0.48633     -0.24316     -6.61579   2.00000
   87   87                -0.47026     -0.23513     -6.39723   2.00000
   88   88                -0.46997     -0.23499     -6.39329   2.00000
   89   89                -0.46952     -0.23476     -6.38708   2.00000
   90   90                -0.41252     -0.20626     -5.61171   2.00000
   91   91                -0.38860     -0.19430     -5.28629   2.00000
   92   92                -0.38837     -0.19418     -5.28315   2.00000
   93   93                -0.38753     -0.19376     -5.27176   2.00000
   94   94                -0.36721     -0.18361     -4.99538   2.00000
   95   95                -0.28712     -0.14356     -3.90589   2.00000
   96   96                -0.28591     -0.14296     -3.88941   2.00000
   97   97                -0.28534     -0.14267     -3.88161   2.00000
   98   98                -0.28283     -0.14141     -3.84743   2.00000
   99   99                -0.24704     -0.12352     -3.36061   2.00000
  100  100                -0.24670     -0.12335     -3.35602   2.00000
  101  101                -0.24630     -0.12315     -3.35062   2.00000
  102  102                -0.22374     -0.11187     -3.04361   2.00000
  103  103                -0.22337     -0.11168     -3.03858   2.00000
  104  104                -0.21611     -0.10805     -2.93981   2.00000
  105  105                -0.21600     -0.10800     -2.93836   2.00000
  106  106                -0.21518     -0.10759     -2.92723   2.00000
  107  107                -0.17983     -0.08991     -2.44631   2.00000
  108  108                -0.17835     -0.08918     -2.42619   2.00000
  109  109                -0.17753     -0.08877     -2.41505   2.00000
  110  110                -0.11661     -0.05831     -1.58635   2.00000
  111  111                -0.11615     -0.05808     -1.58009   2.00000
  112  112                -0.11426     -0.05713     -1.55434   2.00000
  113  113                -0.10718     -0.05359     -1.45809   2.00000
  114  114                -0.09200     -0.04600     -1.25149   2.00000
  115  115                -0.09145     -0.04572     -1.24400   2.00000
  116  116                -0.09110     -0.04555     -1.23922   2.00000
  117  117                -0.08593     -0.04296     -1.16893   2.00000
  118  118                -0.06812     -0.03406     -0.92665   2.00000
  119  119                -0.06625     -0.03312     -0.90121   2.00000
  120  120                -0.06520     -0.03260     -0.88699   2.00000
  121  121                -0.06045     -0.03022     -0.82231   2.00000
  122  122                -0.05995     -0.02997     -0.81553   2.00000
  123  123                -0.05643     -0.02822     -0.76769   2.00000
  124  124                -0.05512     -0.02756     -0.74981   0.00000
  125  125                -0.05402     -0.02701     -0.73491   0.00000
  126  126                -0.04240     -0.02120     -0.57685   0.00000
  127  127                -0.04162     -0.02081     -0.56622   0.00000
  128  128                -0.02383     -0.01192     -0.32422   0.00000
  129  129                -0.02282     -0.01141     -0.31039   0.00000
  130  130                -0.02075     -0.01037     -0.28221   0.00000
  131  131                 0.00276      0.00138      0.03751   0.00000
  132  132                 0.00366      0.00183      0.04983   0.00000
  133  133                 0.00433      0.00216      0.05885   0.00000
  134  134                 0.02680      0.01340      0.36462   0.00000
  135  135                 0.02789      0.01394      0.37935   0.00000
  136  136                 0.10610      0.05305      1.44334   0.00000
  137  137                 0.10718      0.05359      1.45798   0.00000
  138  138                 0.10759      0.05379      1.46358   0.00000
  139  139                 0.12780      0.06390      1.73850   0.00000
  140  140                 0.12803      0.06401      1.74162   0.00000
  141  141                 0.13479      0.06739      1.83360   0.00000
  142  142                 0.13587      0.06794      1.84835   0.00000
  143  143                 0.13614      0.06807      1.85198   0.00000
  144  144                 0.14071      0.07036      1.91421   0.00000
  145  145                 0.14080      0.07040      1.91532   0.00000
  146  146                 0.14212      0.07106      1.93339   0.00000
  147  147                 0.14323      0.07162      1.94844   0.00000
  148  148                 0.16154      0.08077      2.19758   0.00000
  149  149                 0.16201      0.08101      2.20394   0.00000
  150  150                 0.16333      0.08166      2.22182   0.00000
  151  151                 0.19987      0.09994      2.71895   0.00000
  152  152                 0.20063      0.10031      2.72923   0.00000
  153  153                 0.20191      0.10096      2.74670   0.00000
  154  154                 0.61101      0.30551      8.31195   0.00000
  155  155                 0.61239      0.30619      8.33066   0.00000
  156  156                 0.61383      0.30691      8.35019   0.00000
  157  157                 0.63957      0.31978      8.70036   0.00000
  158  158                 0.63985      0.31992      8.70420   0.00000
  159  159                 0.68885      0.34442      9.37074   0.00000
  160  160                 0.75068      0.37534     10.21195   0.00000
  161  161                 0.75152      0.37576     10.22332   0.00000
  162  162                 0.75240      0.37620     10.23526   0.00000
  163  163                 0.76162      0.38081     10.36068   0.00000
  164  164                 0.76320      0.38160     10.38220   0.00000
  165  165                 0.76538      0.38269     10.41182   0.00000
  166  166                 0.80271      0.40136     10.91975   0.00000
  167  167                 0.80386      0.40193     10.93528   0.00000
  168  168                 0.81031      0.40516     11.02311   0.00000
  169  169                 0.81102      0.40551     11.03267   0.00000
  170  170                 0.81232      0.40616     11.05041   0.00000
  171  171                 0.82482      0.41241     11.22047   0.00000
  172  172                 0.82519      0.41260     11.22552   0.00000
  173  173                 0.82626      0.41313     11.24004   0.00000
  174  174                 0.82662      0.41331     11.24491   0.00000
  175  175                 0.82697      0.41349     11.24975   0.00000
  176  176                 0.82768      0.41384     11.25930   0.00000
  177  177                 0.84756      0.42378     11.52987   0.00000
  178  178                 0.87887      0.43944     11.95574   0.00000
  179  179                 0.88016      0.44008     11.97327   0.00000
  180  180                 0.88101      0.44050     11.98479   0.00000
  181  181                 0.89551      0.44775     12.18207   0.00000
  182  182                 0.89669      0.44835     12.19819   0.00000
  183  183                 0.91499      0.45749     12.44705   0.00000
  184  184                 0.91599      0.45800     12.46075   0.00000
  185  185                 0.91668      0.45834     12.47010   0.00000
  186  186                 0.95331      0.47665     12.96838   0.00000
  187  187                 0.95390      0.47695     12.97645   0.00000
  188  188                 0.95462      0.47731     12.98618   0.00000
  189  189                 0.95511      0.47755     12.99281   0.00000
  190  190                 0.95733      0.47867     13.02310   0.00000
  191  191                 0.98061      0.49031     13.33980   0.00000
  192  192                 0.98144      0.49072     13.35098   0.00000
  193  193                 0.98198      0.49099     13.35846   0.00000
  194  194                 1.01409      0.50704     13.79520   0.00000
  195  195                 1.01495      0.50747     13.80686   0.00000
  196  196                 1.01620      0.50810     13.82397   0.00000
  197  197                 1.04235      0.52118     14.17967   0.00000
  198  198                 1.04277      0.52139     14.18540   0.00000
  199  199                 1.04375      0.52187     14.19863   0.00000
  200  200                 1.04454      0.52227     14.20948   0.00000
  201  201                 1.04587      0.52293     14.22746   0.00000
  202  202                 1.09311      0.54655     14.87012   0.00000
  203  203                 1.09922      0.54961     14.95322   0.00000
  204  204                 1.10038      0.55019     14.96908   0.00000
  205  205                 1.10163      0.55081     14.98605   0.00000
1


     *** D-V SCAT ITERATION START 
     IEND,ICYCLE,LITERN =    0    9    0
NSCF,NSCC,MFIX,MFLZWELLSCCS        
 NMAX,PHM,TOLE,DEL,SHIKII =     82000 0.22217E+00 0.10000E-06 0.10000E-06 0.10000E-08
JPRT,IWRE,NDWAV,NDVR=    0    0    0    0
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  C H FOR NON- SPIN



              1   E=      -11.59619 HR      (  100)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.64317E+02   0.56086E+01   0.10000E+01   0.27268E+00   0.10084E+00   0.26991E-01   0.14131E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.7429959225E+03   -0.2291968035E-03    0.0000000000E+00


              2   E=       -2.21539 HR      (  200)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.38866E+01   0.97052E+00   0.10000E+01   0.14527E+01   0.24559E+01   0.99317E+01   0.59003E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4252072268E+02   -0.1302514294E-04    0.0000000000E+00


              3   E=       -1.88261 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.21370E+01   0.10738E+01   0.87759E+00   0.10000E+01   0.14484E+01   0.25144E+01   0.11373E+02   0.77945E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.9097807586E-04   -0.9953150634E-11   -0.9215880217E-10


 ***TOTAL****    0.2634300279E-03   -0.2881967688E-10   -0.2668488600E-09
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  C H FOR NON- SPIN



              1   E=      -11.72069 HR      (  100)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.64323E+02   0.56090E+01   0.10000E+01   0.27264E+00   0.10080E+00   0.26959E-01   0.14096E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.7430633936E+03   -0.2292176164E-03    0.0000000000E+00


              2   E=       -2.31325 HR      (  200)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.39714E+01   0.98076E+00   0.10000E+01   0.14394E+01   0.24098E+01   0.95390E+01   0.55347E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4353724816E+02   -0.1333652969E-04    0.0000000000E+00


              3   E=       -1.98079 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.22099E+01   0.11011E+01   0.88951E+00   0.10000E+01   0.14276E+01   0.24420E+01   0.10715E+02   0.71138E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.9469107593E-04   -0.1035935893E-10   -0.9591999009E-10


 ***TOTAL****    0.2533334928E-03   -0.2771509939E-10   -0.2566212907E-09
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  C H FOR NON- SPIN



              1   E=      -11.64739 HR      (  100)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.64322E+02   0.56088E+01   0.10000E+01   0.27266E+00   0.10082E+00   0.26977E-01   0.14116E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.7430557595E+03   -0.2292152619E-03    0.0000000000E+00


              2   E=       -2.25575 HR      (  200)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.39209E+01   0.97467E+00   0.10000E+01   0.14473E+01   0.24369E+01   0.97687E+01   0.57471E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4293160951E+02   -0.1315100768E-04    0.0000000000E+00


              3   E=       -1.92305 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.21664E+01   0.10848E+01   0.88243E+00   0.10000E+01   0.14399E+01   0.24845E+01   0.11098E+02   0.75070E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.9246949438E-04   -0.1011631427E-10   -0.9366957653E-10


 ***TOTAL****    0.2616018179E-03   -0.2861966771E-10   -0.2649969232E-09
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  C H FOR NON- SPIN



              1   E=      -11.60656 HR      (  100)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.64283E+02   0.56070E+01   0.10000E+01   0.27275E+00   0.10088E+00   0.27011E-01   0.14143E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.7424765098E+03   -0.2290365733E-03    0.0000000000E+00


              2   E=       -2.22366 HR      (  200)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.39014E+01   0.97225E+00   0.10000E+01   0.14507E+01   0.24488E+01   0.98741E+01   0.58487E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4269422850E+02   -0.1307829204E-04    0.0000000000E+00


              3   E=       -1.89127 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.21508E+01   0.10789E+01   0.87975E+00   0.10000E+01   0.14448E+01   0.25023E+01   0.11268E+02   0.76910E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.9166619711E-04   -0.1002843223E-10   -0.9285585396E-10


 ***TOTAL****    0.2278224935E-03   -0.2492415425E-10   -0.2307792060E-09
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  C H FOR NON- SPIN



              1   E=      -11.65153 HR      (  100)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.64265E+02   0.56063E+01   0.10000E+01   0.27277E+00   0.10090E+00   0.27011E-01   0.14139E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.7422023609E+03   -0.2289520026E-03    0.0000000000E+00


              2   E=       -2.25908 HR      (  200)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.39366E+01   0.97648E+00   0.10000E+01   0.14453E+01   0.24302E+01   0.97163E+01   0.57025E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4311369721E+02   -0.1320678562E-04    0.0000000000E+00


              3   E=       -1.92701 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.21816E+01   0.10904E+01   0.88475E+00   0.10000E+01   0.14362E+01   0.24724E+01   0.10999E+02   0.74142E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.9322844395E-04   -0.1019934459E-10   -0.9443837586E-10


 ***TOTAL****    0.2043651585E-03   -0.2235788334E-10   -0.2070174384E-09
1

          AT THE BEGINING OF FOCKM




          AT THE END OF FOCKM








     *** H AND S MATRIX AND COEFF. FOR     
1


      TOTAL POPULATION FOR   2TH ITERATION
    M   LO KIDO       SHOKICHI         SHUCHI
    1    1  100        2.00014        2.00014        2.00014
    2    1  200        1.17554        1.17555        1.17555
    3    1  210        2.89553        2.89554        2.89554
    4    2  100        2.00003        8.00012        2.00003
    5    2  200        1.20537        4.82148        1.20537
    6    2  210        2.67537       10.70144        2.67536
    7    3  100        2.00009       24.00110        2.00009
    8    3  200        1.16307       13.95692        1.16308
    9    3  210        2.82906       33.94877        2.82906
   10    4  100        1.99999       23.99990        1.99999
   11    4  200        1.56975       18.83703        1.56975
   12    4  210        2.48535       29.82414        2.48535
   13    5  100        2.00002       24.00028        2.00002
   14    5  200        1.79437       21.53249        1.79437
   15    5  210        2.19209       26.30509        2.19209



     M,D,TOLM =   16   0.588988-307   0.100000E-05


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   1  RHO,RH,D,RHO,RH,DD = 0.120262E+03 0.120262E+03 0.460807E-04 0.992773E-09 0.992875E-09 0.103324E-03


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   2  RHO,RH,D,RHO,RH,DD = 0.112114E+03 0.112114E+03 0.341938E-04 0.608039E-09 0.607990E-09 0.811682E-04


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   3  RHO,RH,D,RHO,RH,DD = 0.120021E+03 0.120021E+03 0.338476E-04 0.817152E-09 0.817188E-09 0.438095E-04


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   4  RHO,RH,D,RHO,RH,DD = 0.120699E+03 0.120699E+03 0.262771E-04 0.842687E-09 0.842670E-09 0.206380E-04


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   5  RHO,RH,D,RHO,RH,DD = 0.121730E+03 0.121730E+03 0.390409E-04 0.652981E-09 0.652976E-09 0.679893E-05



          *** M.O. EIGENVALUE 

                            (RY)         (HR)         (EV)

    1    1               -19.43035     -9.71518   -264.32141   2.00000
    2    2               -19.43032     -9.71516   -264.32098   2.00000
    3    3               -19.43028     -9.71514   -264.32046   2.00000
    4    4               -19.43028     -9.71514   -264.32042   2.00000
    5    5               -19.39364     -9.69682   -263.82201   2.00000
    6    6               -19.34130     -9.67065   -263.10989   2.00000
    7    7               -19.34116     -9.67058   -263.10800   2.00000
    8    8               -19.34115     -9.67057   -263.10787   2.00000
    9    9               -19.34113     -9.67056   -263.10763   2.00000
   10   10               -19.34113     -9.67056   -263.10758   2.00000
   11   11               -19.34111     -9.67055   -263.10736   2.00000
   12   12               -19.34111     -9.67055   -263.10731   2.00000
   13   13               -19.34110     -9.67055   -263.10726   2.00000
   14   14               -19.34110     -9.67055   -263.10724   2.00000
   15   15               -19.34108     -9.67054   -263.10699   2.00000
   16   16               -19.34108     -9.67054   -263.10690   2.00000
   17   17               -19.34104     -9.67052   -263.10648   2.00000
   18   18               -19.31623     -9.65811   -262.76891   2.00000
   19   19               -19.31623     -9.65811   -262.76888   2.00000
   20   20               -19.31622     -9.65811   -262.76880   2.00000
   21   21               -19.31622     -9.65811   -262.76879   2.00000
   22   22               -19.31620     -9.65810   -262.76854   2.00000
   23   23               -19.31619     -9.65809   -262.76830   2.00000
   24   24               -19.31618     -9.65809   -262.76826   2.00000
   25   25               -19.31618     -9.65809   -262.76823   2.00000
   26   26               -19.31618     -9.65809   -262.76820   2.00000
   27   27               -19.31618     -9.65809   -262.76820   2.00000
   28   28               -19.31617     -9.65809   -262.76816   2.00000
   29   29               -19.31615     -9.65808   -262.76785   2.00000
   30   30               -19.27353     -9.63676   -262.18801   2.00000
   31   31               -19.27349     -9.63675   -262.18750   2.00000
   32   32               -19.27348     -9.63674   -262.18734   2.00000
   33   33               -19.27347     -9.63674   -262.18728   2.00000
   34   34               -19.27344     -9.63672   -262.18685   2.00000
   35   35               -19.27344     -9.63672   -262.18679   2.00000
   36   36               -19.27343     -9.63672   -262.18674   2.00000
   37   37               -19.27340     -9.63670   -262.18627   2.00000
   38   38               -19.27339     -9.63670   -262.18615   2.00000
   39   39               -19.27339     -9.63670   -262.18614   2.00000
   40   40               -19.27338     -9.63669   -262.18606   2.00000
   41   41               -19.27338     -9.63669   -262.18600   2.00000
   42   42                -1.51256     -0.75628    -20.57612   2.00000
   43   43                -1.36233     -0.68116    -18.53248   2.00000
   44   44                -1.36227     -0.68114    -18.53171   2.00000
   45   45                -1.36186     -0.68093    -18.52605   2.00000
   46   46                -1.22432     -0.61216    -16.65507   2.00000
   47   47                -1.22407     -0.61203    -16.65161   2.00000
   48   48                -1.22359     -0.61179    -16.64510   2.00000
   49   49                -1.16687     -0.58344    -15.87361   2.00000
   50   50                -1.14445     -0.57222    -15.56850   2.00000
   51   51                -1.14339     -0.57169    -15.55412   2.00000
   52   52                -1.09189     -0.54594    -14.85351   2.00000
   53   53                -1.09118     -0.54559    -14.84385   2.00000
   54   54                -1.09063     -0.54531    -14.83637   2.00000
   55   55                -0.94400     -0.47200    -12.84172   2.00000
   56   56                -0.93311     -0.46656    -12.69364   2.00000
   57   57                -0.93249     -0.46624    -12.68514   2.00000
   58   58                -0.93201     -0.46601    -12.67867   2.00000
   59   59                -0.87544     -0.43772    -11.90912   2.00000
   60   60                -0.87507     -0.43753    -11.90400   2.00000
   61   61                -0.87484     -0.43742    -11.90097   2.00000
   62   62                -0.82411     -0.41206    -11.21086   2.00000
   63   63                -0.82365     -0.41183    -11.20458   2.00000
   64   64                -0.80474     -0.40237    -10.94727   2.00000
   65   65                -0.80418     -0.40209    -10.93970   2.00000
   66   66                -0.80353     -0.40176    -10.93083   2.00000
   67   67                -0.76737     -0.38369    -10.43898   2.00000
   68   68                -0.76727     -0.38363    -10.43756   2.00000
   69   69                -0.76573     -0.38287    -10.41666   2.00000
   70   70                -0.73907     -0.36953    -10.05395   2.00000
   71   71                -0.68018     -0.34009     -9.25283   2.00000
   72   72                -0.67969     -0.33985     -9.24623   2.00000
   73   73                -0.67887     -0.33943     -9.23500   2.00000
   74   74                -0.61636     -0.30818     -8.38461   2.00000
   75   75                -0.61620     -0.30810     -8.38255   2.00000
   76   76                -0.61544     -0.30772     -8.37217   2.00000
   77   77                -0.57848     -0.28924     -7.86941   2.00000
   78   78                -0.57684     -0.28842     -7.84711   2.00000
   79   79                -0.55618     -0.27809     -7.56605   2.00000
   80   80                -0.55556     -0.27778     -7.55752   2.00000
   81   81                -0.55486     -0.27743     -7.54803   2.00000
   82   82                -0.51799     -0.25900     -7.04654   2.00000
   83   83                -0.51718     -0.25859     -7.03542   2.00000
   84   84                -0.48782     -0.24391     -6.63609   2.00000
   85   85                -0.48728     -0.24364     -6.62876   2.00000
   86   86                -0.48633     -0.24316     -6.61578   2.00000
   87   87                -0.47026     -0.23513     -6.39723   2.00000
   88   88                -0.46997     -0.23499     -6.39329   2.00000
   89   89                -0.46952     -0.23476     -6.38708   2.00000
   90   90                -0.41252     -0.20626     -5.61170   2.00000
   91   91                -0.38860     -0.19430     -5.28628   2.00000
   92   92                -0.38837     -0.19418     -5.28315   2.00000
   93   93                -0.38753     -0.19376     -5.27175   2.00000
   94   94                -0.36721     -0.18361     -4.99538   2.00000
   95   95                -0.28712     -0.14356     -3.90589   2.00000
   96   96                -0.28591     -0.14296     -3.88941   2.00000
   97   97                -0.28534     -0.14267     -3.88161   2.00000
   98   98                -0.28283     -0.14141     -3.84742   2.00000
   99   99                -0.24704     -0.12352     -3.36060   2.00000
  100  100                -0.24670     -0.12335     -3.35602   2.00000
  101  101                -0.24630     -0.12315     -3.35061   2.00000
  102  102                -0.22374     -0.11187     -3.04360   2.00000
  103  103                -0.22337     -0.11168     -3.03857   2.00000
  104  104                -0.21611     -0.10805     -2.93981   2.00000
  105  105                -0.21600     -0.10800     -2.93835   2.00000
  106  106                -0.21518     -0.10759     -2.92723   2.00000
  107  107                -0.17983     -0.08991     -2.44631   2.00000
  108  108                -0.17835     -0.08917     -2.42619   2.00000
  109  109                -0.17753     -0.08877     -2.41504   2.00000
  110  110                -0.11661     -0.05831     -1.58635   2.00000
  111  111                -0.11615     -0.05808     -1.58009   2.00000
  112  112                -0.11426     -0.05713     -1.55434   2.00000
  113  113                -0.10718     -0.05359     -1.45809   2.00000
  114  114                -0.09200     -0.04600     -1.25149   2.00000
  115  115                -0.09145     -0.04572     -1.24400   2.00000
  116  116                -0.09110     -0.04555     -1.23922   2.00000
  117  117                -0.08593     -0.04296     -1.16893   2.00000
  118  118                -0.06812     -0.03406     -0.92665   2.00000
  119  119                -0.06625     -0.03312     -0.90120   2.00000
  120  120                -0.06520     -0.03260     -0.88699   2.00000
  121  121                -0.06045     -0.03022     -0.82231   2.00000
  122  122                -0.05995     -0.02997     -0.81553   2.00000
  123  123                -0.05643     -0.02822     -0.76769   2.00000
  124  124                -0.05512     -0.02756     -0.74981   0.00000
  125  125                -0.05402     -0.02701     -0.73491   0.00000
  126  126                -0.04240     -0.02120     -0.57684   0.00000
  127  127                -0.04162     -0.02081     -0.56622   0.00000
  128  128                -0.02383     -0.01192     -0.32421   0.00000
  129  129                -0.02282     -0.01141     -0.31039   0.00000
  130  130                -0.02074     -0.01037     -0.28220   0.00000
  131  131                 0.00276      0.00138      0.03751   0.00000
  132  132                 0.00366      0.00183      0.04983   0.00000
  133  133                 0.00433      0.00216      0.05885   0.00000
  134  134                 0.02680      0.01340      0.36462   0.00000
  135  135                 0.02789      0.01394      0.37936   0.00000
  136  136                 0.10610      0.05305      1.44334   0.00000
  137  137                 0.10718      0.05359      1.45798   0.00000
  138  138                 0.10759      0.05379      1.46359   0.00000
  139  139                 0.12780      0.06390      1.73850   0.00000
  140  140                 0.12803      0.06401      1.74163   0.00000
  141  141                 0.13479      0.06739      1.83360   0.00000
  142  142                 0.13587      0.06794      1.84835   0.00000
  143  143                 0.13614      0.06807      1.85198   0.00000
  144  144                 0.14071      0.07036      1.91422   0.00000
  145  145                 0.14080      0.07040      1.91532   0.00000
  146  146                 0.14212      0.07106      1.93340   0.00000
  147  147                 0.14323      0.07162      1.94844   0.00000
  148  148                 0.16154      0.08077      2.19758   0.00000
  149  149                 0.16201      0.08101      2.20394   0.00000
  150  150                 0.16333      0.08166      2.22183   0.00000
  151  151                 0.19987      0.09994      2.71895   0.00000
  152  152                 0.20063      0.10031      2.72923   0.00000
  153  153                 0.20191      0.10096      2.74670   0.00000
  154  154                 0.61101      0.30551      8.31195   0.00000
  155  155                 0.61239      0.30619      8.33066   0.00000
  156  156                 0.61383      0.30691      8.35019   0.00000
  157  157                 0.63957      0.31978      8.70036   0.00000
  158  158                 0.63985      0.31992      8.70421   0.00000
  159  159                 0.68885      0.34442      9.37074   0.00000
  160  160                 0.75068      0.37534     10.21195   0.00000
  161  161                 0.75152      0.37576     10.22333   0.00000
  162  162                 0.75240      0.37620     10.23526   0.00000
  163  163                 0.76162      0.38081     10.36068   0.00000
  164  164                 0.76320      0.38160     10.38221   0.00000
  165  165                 0.76538      0.38269     10.41183   0.00000
  166  166                 0.80271      0.40136     10.91975   0.00000
  167  167                 0.80386      0.40193     10.93529   0.00000
  168  168                 0.81031      0.40516     11.02311   0.00000
  169  169                 0.81102      0.40551     11.03267   0.00000
  170  170                 0.81232      0.40616     11.05042   0.00000
  171  171                 0.82482      0.41241     11.22047   0.00000
  172  172                 0.82519      0.41260     11.22552   0.00000
  173  173                 0.82626      0.41313     11.24004   0.00000
  174  174                 0.82662      0.41331     11.24491   0.00000
  175  175                 0.82697      0.41349     11.24976   0.00000
  176  176                 0.82768      0.41384     11.25931   0.00000
  177  177                 0.84757      0.42378     11.52988   0.00000
  178  178                 0.87887      0.43944     11.95574   0.00000
  179  179                 0.88016      0.44008     11.97328   0.00000
  180  180                 0.88101      0.44050     11.98479   0.00000
  181  181                 0.89551      0.44775     12.18207   0.00000
  182  182                 0.89669      0.44835     12.19819   0.00000
  183  183                 0.91499      0.45749     12.44706   0.00000
  184  184                 0.91599      0.45800     12.46075   0.00000
  185  185                 0.91668      0.45834     12.47010   0.00000
  186  186                 0.95331      0.47666     12.96838   0.00000
  187  187                 0.95390      0.47695     12.97645   0.00000
  188  188                 0.95462      0.47731     12.98619   0.00000
  189  189                 0.95511      0.47755     12.99282   0.00000
  190  190                 0.95733      0.47867     13.02310   0.00000
  191  191                 0.98061      0.49031     13.33980   0.00000
  192  192                 0.98144      0.49072     13.35098   0.00000
  193  193                 0.98199      0.49099     13.35847   0.00000
  194  194                 1.01409      0.50704     13.79520   0.00000
  195  195                 1.01495      0.50747     13.80686   0.00000
  196  196                 1.01620      0.50810     13.82397   0.00000
  197  197                 1.04235      0.52118     14.17967   0.00000
  198  198                 1.04277      0.52139     14.18541   0.00000
  199  199                 1.04375      0.52187     14.19863   0.00000
  200  200                 1.04454      0.52227     14.20949   0.00000
  201  201                 1.04587      0.52293     14.22747   0.00000
  202  202                 1.09311      0.54655     14.87013   0.00000
  203  203                 1.09922      0.54961     14.95323   0.00000
  204  204                 1.10038      0.55019     14.96909   0.00000
  205  205                 1.10163      0.55082     14.98606   0.00000
1


     *** D-V SCAT ITERATION START 
     IEND,ICYCLE,LITERN =    0    8    0
NSCF,NSCC,MFIX,MFLZWELLSCCS        
 NMAX,PHM,TOLE,DEL,SHIKII =     82000 0.22661E+00 0.10000E-06 0.10000E-06 0.10000E-08
JPRT,IWRE,NDWAV,NDVR=    0    0    0    0
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  C H FOR NON- SPIN



              1   E=      -11.59619 HR      (  100)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.64317E+02   0.56086E+01   0.10000E+01   0.27268E+00   0.10084E+00   0.26991E-01   0.14131E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.7429959238E+03   -0.2291968039E-03    0.0000000000E+00


              2   E=       -2.21539 HR      (  200)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.38866E+01   0.97052E+00   0.10000E+01   0.14527E+01   0.24559E+01   0.99317E+01   0.59003E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4252071122E+02   -0.1302513943E-04    0.0000000000E+00


              3   E=       -1.88261 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.21370E+01   0.10738E+01   0.87759E+00   0.10000E+01   0.14484E+01   0.25144E+01   0.11373E+02   0.77945E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.9097803976E-04   -0.9953146686E-11   -0.9215876561E-10


 ***TOTAL****    0.2634301537E-03   -0.2881969064E-10   -0.2668489874E-09
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  C H FOR NON- SPIN



              1   E=      -11.72070 HR      (  100)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.64323E+02   0.56090E+01   0.10000E+01   0.27264E+00   0.10080E+00   0.26959E-01   0.14096E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.7430633925E+03   -0.2292176161E-03    0.0000000000E+00


              2   E=       -2.31325 HR      (  200)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.39714E+01   0.98076E+00   0.10000E+01   0.14394E+01   0.24098E+01   0.95390E+01   0.55347E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4353725732E+02   -0.1333653249E-04    0.0000000000E+00


              3   E=       -1.98079 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.22099E+01   0.11011E+01   0.88951E+00   0.10000E+01   0.14276E+01   0.24420E+01   0.10715E+02   0.71138E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.9469110513E-04   -0.1035936212E-10   -0.9592001966E-10


 ***TOTAL****    0.2533334214E-03   -0.2771509158E-10   -0.2566212183E-09
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  C H FOR NON- SPIN



              1   E=      -11.64739 HR      (  100)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.64322E+02   0.56088E+01   0.10000E+01   0.27266E+00   0.10082E+00   0.26977E-01   0.14116E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.7430557681E+03   -0.2292152645E-03    0.0000000000E+00


              2   E=       -2.25575 HR      (  200)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.39209E+01   0.97467E+00   0.10000E+01   0.14473E+01   0.24369E+01   0.97687E+01   0.57471E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4293160431E+02   -0.1315100608E-04    0.0000000000E+00


              3   E=       -1.92305 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.21664E+01   0.10848E+01   0.88243E+00   0.10000E+01   0.14399E+01   0.24845E+01   0.11098E+02   0.75070E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.9246947787E-04   -0.1011631246E-10   -0.9366955982E-10


 ***TOTAL****    0.2616018365E-03   -0.2861966974E-10   -0.2649969420E-09
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  C H FOR NON- SPIN



              1   E=      -11.60656 HR      (  100)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.64283E+02   0.56070E+01   0.10000E+01   0.27275E+00   0.10088E+00   0.27011E-01   0.14143E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.7424765068E+03   -0.2290365723E-03    0.0000000000E+00


              2   E=       -2.22366 HR      (  200)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.39014E+01   0.97225E+00   0.10000E+01   0.14507E+01   0.24488E+01   0.98741E+01   0.58487E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4269425238E+02   -0.1307829935E-04    0.0000000000E+00


              3   E=       -1.89127 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.21508E+01   0.10789E+01   0.87975E+00   0.10000E+01   0.14448E+01   0.25023E+01   0.11268E+02   0.76910E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.9166620305E-04   -0.1002843288E-10   -0.9285585998E-10


 ***TOTAL****    0.2278224330E-03   -0.2492414763E-10   -0.2307791447E-09
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  C H FOR NON- SPIN



              1   E=      -11.65153 HR      (  100)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.64265E+02   0.56063E+01   0.10000E+01   0.27277E+00   0.10090E+00   0.27011E-01   0.14139E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.7422023512E+03   -0.2289519996E-03    0.0000000000E+00


              2   E=       -2.25908 HR      (  200)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.39366E+01   0.97648E+00   0.10000E+01   0.14453E+01   0.24302E+01   0.97163E+01   0.57025E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4311369240E+02   -0.1320678414E-04    0.0000000000E+00


              3   E=       -1.92701 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.21816E+01   0.10904E+01   0.88475E+00   0.10000E+01   0.14362E+01   0.24724E+01   0.10999E+02   0.74142E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.9322842525E-04   -0.1019934255E-10   -0.9443835692E-10


 ***TOTAL****    0.2043651298E-03   -0.2235788021E-10   -0.2070174093E-09
1

          AT THE BEGINING OF FOCKM




          AT THE END OF FOCKM








     *** H AND S MATRIX AND COEFF. FOR     
1


      TOTAL POPULATION FOR   3TH ITERATION
    M   LO KIDO       SHOKICHI         SHUCHI
    1    1  100        2.00014        2.00014        2.00014
    2    1  200        1.17554        1.17555        1.17555
    3    1  210        2.89554        2.89554        2.89554
    4    2  100        2.00003        8.00012        2.00003
    5    2  200        1.20537        4.82148        1.20537
    6    2  210        2.67537       10.70144        2.67536
    7    3  100        2.00009       24.00110        2.00009
    8    3  200        1.16307       13.95692        1.16308
    9    3  210        2.82906       33.94877        2.82906
   10    4  100        1.99999       23.99990        1.99999
   11    4  200        1.56975       18.83703        1.56975
   12    4  210        2.48535       29.82414        2.48534
   13    5  100        2.00002       24.00028        2.00002
   14    5  200        1.79437       21.53249        1.79437
   15    5  210        2.19209       26.30510        2.19209
     TOLM =   0.100000E-05


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   1  RHO,RH,D,RHO,RH,DD = 0.120262E+03 0.120262E+03 0.356551E-04 0.992796E-09 0.992882E-09 0.868393E-04


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   2  RHO,RH,D,RHO,RH,DD = 0.112114E+03 0.112114E+03 0.263896E-04 0.608028E-09 0.607987E-09 0.680940E-04


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   3  RHO,RH,D,RHO,RH,DD = 0.120021E+03 0.120021E+03 0.248033E-04 0.817160E-09 0.817190E-09 0.368399E-04


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   4  RHO,RH,D,RHO,RH,DD = 0.823251E+02 0.823251E+02 0.214878E-04 0.842683E-09 0.842669E-09 0.173585E-04


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   5  RHO,RH,D,RHO,RH,DD = 0.121730E+03 0.121730E+03 0.277779E-04 0.652980E-09 0.652976E-09 0.514520E-05



          *** M.O. EIGENVALUE 

                            (RY)         (HR)         (EV)

    1    1               -19.43035     -9.71518   -264.32140   2.00000
    2    2               -19.43032     -9.71516   -264.32097   2.00000
    3    3               -19.43028     -9.71514   -264.32045   2.00000
    4    4               -19.43028     -9.71514   -264.32041   2.00000
    5    5               -19.39364     -9.69682   -263.82201   2.00000
    6    6               -19.34130     -9.67065   -263.10989   2.00000
    7    7               -19.34116     -9.67058   -263.10800   2.00000
    8    8               -19.34115     -9.67057   -263.10787   2.00000
    9    9               -19.34113     -9.67056   -263.10763   2.00000
   10   10               -19.34112     -9.67056   -263.10757   2.00000
   11   11               -19.34111     -9.67055   -263.10736   2.00000
   12   12               -19.34111     -9.67055   -263.10730   2.00000
   13   13               -19.34110     -9.67055   -263.10726   2.00000
   14   14               -19.34110     -9.67055   -263.10723   2.00000
   15   15               -19.34108     -9.67054   -263.10699   2.00000
   16   16               -19.34108     -9.67054   -263.10690   2.00000
   17   17               -19.34104     -9.67052   -263.10648   2.00000
   18   18               -19.31623     -9.65811   -262.76890   2.00000
   19   19               -19.31623     -9.65811   -262.76888   2.00000
   20   20               -19.31622     -9.65811   -262.76879   2.00000
   21   21               -19.31622     -9.65811   -262.76879   2.00000
   22   22               -19.31620     -9.65810   -262.76853   2.00000
   23   23               -19.31618     -9.65809   -262.76830   2.00000
   24   24               -19.31618     -9.65809   -262.76825   2.00000
   25   25               -19.31618     -9.65809   -262.76823   2.00000
   26   26               -19.31618     -9.65809   -262.76820   2.00000
   27   27               -19.31618     -9.65809   -262.76819   2.00000
   28   28               -19.31617     -9.65809   -262.76815   2.00000
   29   29               -19.31615     -9.65808   -262.76784   2.00000
   30   30               -19.27353     -9.63676   -262.18801   2.00000
   31   31               -19.27349     -9.63674   -262.18750   2.00000
   32   32               -19.27348     -9.63674   -262.18734   2.00000
   33   33               -19.27347     -9.63674   -262.18727   2.00000
   34   34               -19.27344     -9.63672   -262.18685   2.00000
   35   35               -19.27344     -9.63672   -262.18679   2.00000
   36   36               -19.27343     -9.63672   -262.18673   2.00000
   37   37               -19.27340     -9.63670   -262.18626   2.00000
   38   38               -19.27339     -9.63670   -262.18614   2.00000
   39   39               -19.27339     -9.63669   -262.18614   2.00000
   40   40               -19.27338     -9.63669   -262.18605   2.00000
   41   41               -19.27338     -9.63669   -262.18600   2.00000
   42   42                -1.51256     -0.75628    -20.57611   2.00000
   43   43                -1.36233     -0.68116    -18.53247   2.00000
   44   44                -1.36227     -0.68114    -18.53171   2.00000
   45   45                -1.36186     -0.68093    -18.52604   2.00000
   46   46                -1.22432     -0.61216    -16.65507   2.00000
   47   47                -1.22407     -0.61203    -16.65161   2.00000
   48   48                -1.22359     -0.61179    -16.64509   2.00000
   49   49                -1.16687     -0.58344    -15.87360   2.00000
   50   50                -1.14445     -0.57222    -15.56850   2.00000
   51   51                -1.14339     -0.57169    -15.55412   2.00000
   52   52                -1.09189     -0.54594    -14.85350   2.00000
   53   53                -1.09118     -0.54559    -14.84384   2.00000
   54   54                -1.09063     -0.54531    -14.83637   2.00000
   55   55                -0.94400     -0.47200    -12.84171   2.00000
   56   56                -0.93311     -0.46656    -12.69363   2.00000
   57   57                -0.93249     -0.46624    -12.68514   2.00000
   58   58                -0.93201     -0.46601    -12.67866   2.00000
   59   59                -0.87544     -0.43772    -11.90912   2.00000
   60   60                -0.87507     -0.43753    -11.90399   2.00000
   61   61                -0.87484     -0.43742    -11.90097   2.00000
   62   62                -0.82411     -0.41206    -11.21086   2.00000
   63   63                -0.82365     -0.41183    -11.20458   2.00000
   64   64                -0.80474     -0.40237    -10.94727   2.00000
   65   65                -0.80418     -0.40209    -10.93970   2.00000
   66   66                -0.80353     -0.40176    -10.93083   2.00000
   67   67                -0.76737     -0.38369    -10.43898   2.00000
   68   68                -0.76727     -0.38363    -10.43756   2.00000
   69   69                -0.76573     -0.38287    -10.41666   2.00000
   70   70                -0.73907     -0.36953    -10.05394   2.00000
   71   71                -0.68018     -0.34009     -9.25282   2.00000
   72   72                -0.67969     -0.33985     -9.24623   2.00000
   73   73                -0.67887     -0.33943     -9.23499   2.00000
   74   74                -0.61636     -0.30818     -8.38461   2.00000
   75   75                -0.61620     -0.30810     -8.38254   2.00000
   76   76                -0.61544     -0.30772     -8.37216   2.00000
   77   77                -0.57848     -0.28924     -7.86941   2.00000
   78   78                -0.57684     -0.28842     -7.84711   2.00000
   79   79                -0.55618     -0.27809     -7.56604   2.00000
   80   80                -0.55556     -0.27778     -7.55752   2.00000
   81   81                -0.55486     -0.27743     -7.54803   2.00000
   82   82                -0.51799     -0.25900     -7.04654   2.00000
   83   83                -0.51718     -0.25859     -7.03542   2.00000
   84   84                -0.48782     -0.24391     -6.63609   2.00000
   85   85                -0.48728     -0.24364     -6.62876   2.00000
   86   86                -0.48633     -0.24316     -6.61578   2.00000
   87   87                -0.47026     -0.23513     -6.39722   2.00000
   88   88                -0.46997     -0.23499     -6.39329   2.00000
   89   89                -0.46952     -0.23476     -6.38707   2.00000
   90   90                -0.41252     -0.20626     -5.61170   2.00000
   91   91                -0.38860     -0.19430     -5.28628   2.00000
   92   92                -0.38837     -0.19418     -5.28314   2.00000
   93   93                -0.38753     -0.19376     -5.27175   2.00000
   94   94                -0.36721     -0.18361     -4.99537   2.00000
   95   95                -0.28712     -0.14356     -3.90589   2.00000
   96   96                -0.28591     -0.14296     -3.88941   2.00000
   97   97                -0.28534     -0.14267     -3.88161   2.00000
   98   98                -0.28283     -0.14141     -3.84742   2.00000
   99   99                -0.24704     -0.12352     -3.36060   2.00000
  100  100                -0.24670     -0.12335     -3.35602   2.00000
  101  101                -0.24630     -0.12315     -3.35061   2.00000
  102  102                -0.22374     -0.11187     -3.04360   2.00000
  103  103                -0.22337     -0.11168     -3.03857   2.00000
  104  104                -0.21611     -0.10805     -2.93981   2.00000
  105  105                -0.21600     -0.10800     -2.93835   2.00000
  106  106                -0.21518     -0.10759     -2.92723   2.00000
  107  107                -0.17983     -0.08991     -2.44630   2.00000
  108  108                -0.17835     -0.08917     -2.42619   2.00000
  109  109                -0.17753     -0.08877     -2.41504   2.00000
  110  110                -0.11661     -0.05831     -1.58634   2.00000
  111  111                -0.11615     -0.05808     -1.58008   2.00000
  112  112                -0.11426     -0.05713     -1.55434   2.00000
  113  113                -0.10718     -0.05359     -1.45809   2.00000
  114  114                -0.09200     -0.04600     -1.25149   2.00000
  115  115                -0.09145     -0.04572     -1.24400   2.00000
  116  116                -0.09110     -0.04555     -1.23922   2.00000
  117  117                -0.08593     -0.04296     -1.16892   2.00000
  118  118                -0.06812     -0.03406     -0.92665   2.00000
  119  119                -0.06625     -0.03312     -0.90120   2.00000
  120  120                -0.06520     -0.03260     -0.88699   2.00000
  121  121                -0.06045     -0.03022     -0.82230   2.00000
  122  122                -0.05995     -0.02997     -0.81553   2.00000
  123  123                -0.05643     -0.02822     -0.76768   2.00000
  124  124                -0.05512     -0.02756     -0.74980   0.00000
  125  125                -0.05402     -0.02701     -0.73491   0.00000
  126  126                -0.04240     -0.02120     -0.57684   0.00000
  127  127                -0.04162     -0.02081     -0.56622   0.00000
  128  128                -0.02383     -0.01192     -0.32421   0.00000
  129  129                -0.02282     -0.01141     -0.31039   0.00000
  130  130                -0.02074     -0.01037     -0.28220   0.00000
  131  131                 0.00276      0.00138      0.03752   0.00000
  132  132                 0.00366      0.00183      0.04983   0.00000
  133  133                 0.00433      0.00216      0.05886   0.00000
  134  134                 0.02680      0.01340      0.36462   0.00000
  135  135                 0.02789      0.01394      0.37936   0.00000
  136  136                 0.10610      0.05305      1.44335   0.00000
  137  137                 0.10718      0.05359      1.45799   0.00000
  138  138                 0.10759      0.05379      1.46359   0.00000
  139  139                 0.12780      0.06390      1.73850   0.00000
  140  140                 0.12803      0.06401      1.74163   0.00000
  141  141                 0.13479      0.06739      1.83361   0.00000
  142  142                 0.13587      0.06794      1.84835   0.00000
  143  143                 0.13614      0.06807      1.85199   0.00000
  144  144                 0.14071      0.07036      1.91422   0.00000
  145  145                 0.14080      0.07040      1.91532   0.00000
  146  146                 0.14212      0.07106      1.93340   0.00000
  147  147                 0.14323      0.07162      1.94844   0.00000
  148  148                 0.16154      0.08077      2.19758   0.00000
  149  149                 0.16201      0.08101      2.20394   0.00000
  150  150                 0.16333      0.08166      2.22183   0.00000
  151  151                 0.19987      0.09994      2.71896   0.00000
  152  152                 0.20063      0.10031      2.72924   0.00000
  153  153                 0.20191      0.10096      2.74670   0.00000
  154  154                 0.61101      0.30551      8.31196   0.00000
  155  155                 0.61239      0.30619      8.33066   0.00000
  156  156                 0.61383      0.30691      8.35020   0.00000
  157  157                 0.63957      0.31978      8.70037   0.00000
  158  158                 0.63985      0.31992      8.70421   0.00000
  159  159                 0.68885      0.34442      9.37075   0.00000
  160  160                 0.75068      0.37534     10.21195   0.00000
  161  161                 0.75152      0.37576     10.22333   0.00000
  162  162                 0.75240      0.37620     10.23527   0.00000
  163  163                 0.76162      0.38081     10.36069   0.00000
  164  164                 0.76320      0.38160     10.38221   0.00000
  165  165                 0.76538      0.38269     10.41183   0.00000
  166  166                 0.80271      0.40136     10.91975   0.00000
  167  167                 0.80386      0.40193     10.93529   0.00000
  168  168                 0.81031      0.40516     11.02312   0.00000
  169  169                 0.81102      0.40551     11.03268   0.00000
  170  170                 0.81232      0.40616     11.05042   0.00000
  171  171                 0.82482      0.41241     11.22048   0.00000
  172  172                 0.82519      0.41260     11.22552   0.00000
  173  173                 0.82626      0.41313     11.24004   0.00000
  174  174                 0.82662      0.41331     11.24491   0.00000
  175  175                 0.82697      0.41349     11.24976   0.00000
  176  176                 0.82768      0.41384     11.25931   0.00000
  177  177                 0.84757      0.42378     11.52988   0.00000
  178  178                 0.87887      0.43944     11.95575   0.00000
  179  179                 0.88016      0.44008     11.97328   0.00000
  180  180                 0.88101      0.44050     11.98479   0.00000
  181  181                 0.89551      0.44775     12.18208   0.00000
  182  182                 0.89669      0.44835     12.19820   0.00000
  183  183                 0.91499      0.45749     12.44706   0.00000
  184  184                 0.91599      0.45800     12.46076   0.00000
  185  185                 0.91668      0.45834     12.47011   0.00000
  186  186                 0.95331      0.47666     12.96839   0.00000
  187  187                 0.95390      0.47695     12.97645   0.00000
  188  188                 0.95462      0.47731     12.98619   0.00000
  189  189                 0.95511      0.47755     12.99282   0.00000
  190  190                 0.95733      0.47867     13.02310   0.00000
  191  191                 0.98061      0.49031     13.33981   0.00000
  192  192                 0.98144      0.49072     13.35099   0.00000
  193  193                 0.98199      0.49099     13.35847   0.00000
  194  194                 1.01409      0.50705     13.79521   0.00000
  195  195                 1.01495      0.50747     13.80687   0.00000
  196  196                 1.01621      0.50810     13.82398   0.00000
  197  197                 1.04235      0.52118     14.17968   0.00000
  198  198                 1.04277      0.52139     14.18541   0.00000
  199  199                 1.04375      0.52187     14.19864   0.00000
  200  200                 1.04454      0.52227     14.20949   0.00000
  201  201                 1.04587      0.52293     14.22747   0.00000
  202  202                 1.09311      0.54655     14.87013   0.00000
  203  203                 1.09922      0.54961     14.95323   0.00000
  204  204                 1.10038      0.55019     14.96909   0.00000
  205  205                 1.10163      0.55082     14.98606   0.00000
1


     *** D-V SCAT ITERATION START 
     IEND,ICYCLE,LITERN =    0    7    1
