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  B H              4 ATOMS OF  N H             12 ATOMS OF  B H             12 ATOMS OF  N H
             12 ATOMS OF  N 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


           B HFS ATOM CALC.                       

              1  300 MESH POINTS,    3 CORES USED

          ATOM NO. =  5.0 XALPHA =   0.70000MESH INCREMENT IN LOG SCALE =   0.03125


           N HFS ATOM CALC.                       

              2  300 MESH POINTS,    3 CORES USED

          ATOM NO. =  7.0 XALPHA =   0.70000MESH INCREMENT IN LOG SCALE =   0.03125


           B HFS ATOM CALC.                       

              3  300 MESH POINTS,    3 CORES USED

          ATOM NO. =  5.0 XALPHA =   0.70000MESH INCREMENT IN LOG SCALE =   0.03125


           N HFS ATOM CALC.                       

              4  300 MESH POINTS,    3 CORES USED

          ATOM NO. =  7.0 XALPHA =   0.70000MESH INCREMENT IN LOG SCALE =   0.03125


           N HFS ATOM CALC.                       

              5  300 MESH POINTS,    3 CORES USED

          ATOM NO. =  7.0 XALPHA =   0.70000MESH INCREMENT IN LOG SCALE =   0.03125


          FOLLOWING CORES USED

              1    LOCOR =  1    NNLZ = 100    NO.OF ELECTRONS =   2.00033
              2    LOCOR =  1    NNLZ = 200    NO.OF ELECTRONS =   0.60208
              3    LOCOR =  1    NNLZ = 210    NO.OF ELECTRONS =   1.47778
              4    LOCOR =  2    NNLZ = 100    NO.OF ELECTRONS =   2.00002
              5    LOCOR =  2    NNLZ = 200    NO.OF ELECTRONS =   1.59524
              6    LOCOR =  2    NNLZ = 210    NO.OF ELECTRONS =   4.31462
              7    LOCOR =  3    NNLZ = 100    NO.OF ELECTRONS =   2.00080
              8    LOCOR =  3    NNLZ = 200    NO.OF ELECTRONS =   0.40946
              9    LOCOR =  3    NNLZ = 210    NO.OF ELECTRONS =   1.17009
             10    LOCOR =  4    NNLZ = 100    NO.OF ELECTRONS =   1.99997
             11    LOCOR =  4    NNLZ = 200    NO.OF ELECTRONS =   1.81804
             12    LOCOR =  4    NNLZ = 210    NO.OF ELECTRONS =   5.41195
             13    LOCOR =  5    NNLZ = 100    NO.OF ELECTRONS =   1.99996
             14    LOCOR =  5    NNLZ = 200    NO.OF ELECTRONS =   1.92134
             15    LOCOR =  5    NNLZ = 210    NO.OF ELECTRONS =   5.79175


           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                                              B H USE POTENTIAL
+                                             0.02336      1.00000      1.50000                            AND WAVE FUNCTIONS
     -1.68522      1.68522      1.68522                                              N H USE POTENTIAL
+                                             0.04823      1.00000      1.50000                            AND WAVE FUNCTIONS
      1.68522     -1.68522      1.68522                                              N H USE POTENTIAL
+                                             0.07310      1.00000      1.50000                            AND WAVE FUNCTIONS
      1.68522      1.68522     -1.68522                                              N H USE POTENTIAL
+                                             0.09797      1.00000      1.50000                            AND WAVE FUNCTIONS
     -1.68522     -1.68522     -1.68522                                              N H USE POTENTIAL
+                                             0.12283      1.00000      1.50000                            AND WAVE FUNCTIONS
      0.00000     -3.37044      3.37044                                              B H USE POTENTIAL
+                                             0.14619      1.00000      1.50000                            AND WAVE FUNCTIONS
      3.37044      0.00000      3.37044                                              B H USE POTENTIAL
+                                             0.16955      1.00000      1.50000                            AND WAVE FUNCTIONS
      3.37044     -3.37044      0.00000                                              B H USE POTENTIAL
+                                             0.19291      1.00000      1.50000                            AND WAVE FUNCTIONS
      0.00000      3.37044      3.37044                                              B H USE POTENTIAL
+                                             0.21627      1.00000      1.50000                            AND WAVE FUNCTIONS
      3.37044      3.37044      0.00000                                              B H USE POTENTIAL
+                                             0.23963      1.00000      1.50000                            AND WAVE FUNCTIONS
      0.00000     -3.37044     -3.37044                                              B H USE POTENTIAL
+                                             0.26299      1.00000      1.50000                            AND WAVE FUNCTIONS
      3.37044      0.00000     -3.37044                                              B H USE POTENTIAL
+                                             0.28635      1.00000      1.50000                            AND WAVE FUNCTIONS
     -3.37044      0.00000      3.37044                                              B H USE POTENTIAL
+                                             0.30971      1.00000      1.50000                            AND WAVE FUNCTIONS
     -3.37044     -3.37044      0.00000                                              B H USE POTENTIAL
+                                             0.33307      1.00000      1.50000                            AND WAVE FUNCTIONS
      0.00000      3.37044     -3.37044                                              B H USE POTENTIAL
+                                             0.35643      1.00000      1.50000                            AND WAVE FUNCTIONS
     -3.37044      3.37044      0.00000                                              B H USE POTENTIAL
+                                             0.37979      1.00000      1.50000                            AND WAVE FUNCTIONS
     -3.37044      0.00000     -3.37044                                              B H USE POTENTIAL
+                                             0.40315      1.00000      1.50000                            AND WAVE FUNCTIONS
     -1.68522     -5.05566      1.68522                                              N H USE POTENTIAL
+                                             0.42802      1.00000      1.50000                            AND WAVE FUNCTIONS
      1.68522      5.05566      1.68522                                              N H USE POTENTIAL
+                                             0.45289      1.00000      1.50000                            AND WAVE FUNCTIONS
      1.68522     -5.05566     -1.68522                                              N H USE POTENTIAL
+                                             0.47776      1.00000      1.50000                            AND WAVE FUNCTIONS
     -1.68522      5.05566     -1.68522                                              N H USE POTENTIAL
+                                             0.50263      1.00000      1.50000                            AND WAVE FUNCTIONS
     -1.68522      1.68522     -5.05566                                              N H USE POTENTIAL
+                                             0.52750      1.00000      1.50000                            AND WAVE FUNCTIONS
      1.68522     -1.68522     -5.05566                                              N H USE POTENTIAL
+                                             0.55237      1.00000      1.50000                            AND WAVE FUNCTIONS
      1.68522      1.68522      5.05566                                              N H USE POTENTIAL
+                                             0.57723      1.00000      1.50000                            AND WAVE FUNCTIONS
     -1.68522     -1.68522      5.05566                                              N H USE POTENTIAL
+                                             0.60210      1.00000      1.50000                            AND WAVE FUNCTIONS
      5.05566      1.68522      1.68522                                              N H USE POTENTIAL
+                                             0.62697      1.00000      1.50000                            AND WAVE FUNCTIONS
     -5.05566     -1.68522      1.68522                                              N H USE POTENTIAL
+                                             0.65184      1.00000      1.50000                            AND WAVE FUNCTIONS
     -5.05566      1.68522     -1.68522                                              N H USE POTENTIAL
+                                             0.67671      1.00000      1.50000                            AND WAVE FUNCTIONS
      5.05566     -1.68522     -1.68522                                              N H USE POTENTIAL
+                                             0.70158      1.00000      1.50000                            AND WAVE FUNCTIONS
     -1.68522     -5.05566     -5.05566                                              N H USE POTENTIAL
+                                             0.72645      1.00000      1.50000                            AND WAVE FUNCTIONS
      1.68522      5.05566     -5.05566                                              N H USE POTENTIAL
+                                             0.75131      1.00000      1.50000                            AND WAVE FUNCTIONS
      1.68522     -5.05566      5.05566                                              N H USE POTENTIAL
+                                             0.77618      1.00000      1.50000                            AND WAVE FUNCTIONS
     -1.68522      5.05566      5.05566                                              N H USE POTENTIAL
+                                             0.80105      1.00000      1.50000                            AND WAVE FUNCTIONS
      5.05566     -5.05566      1.68522                                              N H USE POTENTIAL
+                                             0.82592      1.00000      1.50000                            AND WAVE FUNCTIONS
     -5.05566      5.05566      1.68522                                              N H USE POTENTIAL
+                                             0.85079      1.00000      1.50000                            AND WAVE FUNCTIONS
     -5.05566     -5.05566     -1.68522                                              N H USE POTENTIAL
+                                             0.87566      1.00000      1.50000                            AND WAVE FUNCTIONS
      5.05566      5.05566     -1.68522                                              N H USE POTENTIAL
+                                             0.90053      1.00000      1.50000                            AND WAVE FUNCTIONS
      5.05566      1.68522     -5.05566                                              N H USE POTENTIAL
+                                             0.92539      1.00000      1.50000                            AND WAVE FUNCTIONS
     -5.05566     -1.68522     -5.05566                                              N H USE POTENTIAL
+                                             0.95026      1.00000      1.50000                            AND WAVE FUNCTIONS
     -5.05566      1.68522      5.05566                                              N H USE POTENTIAL
+                                             0.97513      1.00000      1.50000                            AND WAVE FUNCTIONS
      5.05566     -1.68522      5.05566                                              N H USE POTENTIAL
+                                             1.00000      1.00000      1.50000                            AND WAVE FUNCTIONS


          VECBAS =    0.1414213562E+01    0.1732050808E+01    0.2236067977E+01


          * MADELUNG POTENTIAL IS ADDED


     NO.OF ATOMS IN UNIT CELL =    8
     POSITIONS AND CHARGES OF ATOMS

              1     0.00000   0.00000   0.00000  (  1)     CHARGE=   3.00000
              2     0.50000   0.50000   0.00000  (  1)     CHARGE=   3.00000
              3     0.00000   0.50000   0.50000  (  1)     CHARGE=   3.00000
              4     0.50000   0.00000   0.50000  (  1)     CHARGE=   3.00000
              5    -0.25000   0.25000   0.25000  (  2)     CHARGE=  -3.00000
              6     0.25000  -0.25000   0.25000  (  2)     CHARGE=  -3.00000
              7     0.25000   0.25000  -0.25000  (  2)     CHARGE=  -3.00000
              8    -0.25000  -0.25000  -0.25000  (  2)     CHARGE=  -3.00000

     LATTICE CONST. =   6.74088   6.74088   6.74088
     ORIGIN OF LATTICE =   0.00000   0.00000   0.00000
     LIMIT OF LATTICE =   3.00000   3.00000   3.00000

     LATTICE IS EXPANDED TO    3    3    3 UNIT VECTORS

     No.of Lattice Sites =      1922
     No.of Deleted Sites on Cluster Atom Sites =        41

     No.of Sites on Lattice Plain  =       366
     No.of Sites on Lattice Edge   =        60
     No.of Sites on Lattice Corner =         8

  Cluster Sites Only

     Total Charge   = -45.00000
     q/r            = -14.92930
     Dipole      Dx =   -0.35527E-14  Dy =   -0.17764E-14  Dz =    0.34417E-14
                 Total =   -0.18874E-14
     Quadropole  Qxx=   -0.21950E+03  Qyy=   -0.21950E+03  Qzz=   -0.21950E+03
                 Qxy=   -0.13392E-14  Qyz=    0.14919E-15  Qzx=    0.14919E-15
                 Total =   -0.65849E+03

  Madelung Sites + Cluster Atom Sites

     Total Charge   =   0.00000
     q/r            =  -4.50034
     Dipole      Dx =    0.46185E-13  Dy =    0.19007E-12  Dz =    0.21660E-12
                 Total =    0.45286E-12
     Quadropole  Qxx=    0.20613E+04  Qyy=    0.20613E+04  Qzz=    0.20613E+04
                 Qxy=   -0.34951E-12  Qyz=   -0.19965E-11  Qzx=    0.61832E-12
                 Total =    0.61840E+04

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 0.37330E+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  B H FOR NON- SPIN



              1   E=       -8.80425 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   0.43845E+02   0.46226E+01   0.10000E+01   0.33184E+00   0.14969E+00   0.59913E-01   0.47047E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4217506876E+03   -0.1299484785E-03    0.0000000000E+00


              2   E=       -2.46966 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   0.33139E+01   0.89665E+00   0.10000E+01   0.15795E+01   0.28606E+01   0.12701E+02   0.79473E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.2971739550E+02   -0.9229213025E-05    0.0000000000E+00


              3   E=       -2.23666 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.15287E+01   0.89274E+00   0.81512E+00   0.10000E+01   0.15146E+01   0.26919E+01   0.12245E+02   0.81545E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4415864119E-04   -0.4855923891E-11   -0.4501634650E-10


 ***TOTAL****    0.2352726866E+01    0.2339965820E+01   -0.6652425652E-10
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  N H FOR NON- SPIN



              1   E=      -15.18380 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   0.88786E+02   0.65985E+01   0.10000E+01   0.23122E+00   0.72361E-01   0.13806E-01   0.51293E-02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1196570394E+04   -0.3695448209E-03    0.0000000000E+00


              2   E=       -1.98858 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   0.48120E+01   0.10742E+01   0.10000E+01   0.13270E+01   0.20875E+01   0.76809E+01   0.43473E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5859896142E+02   -0.1829958288E-04    0.0000000000E+00


              3   E=       -1.55829 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.30408E+01   0.13119E+01   0.95146E+00   0.10000E+01   0.13824E+01   0.23505E+01   0.10716E+02   0.77015E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1766660607E-03   -0.1946712076E-10   -0.1805549643E-09


 ***TOTAL****    0.2353423857E+01    0.2339965820E+01   -0.7790260602E-09
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  B H FOR NON- SPIN



              1   E=       -9.15358 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   0.43923E+02   0.46278E+01   0.10000E+01   0.33126E+00   0.14907E+00   0.59229E-01   0.46024E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4226113157E+03   -0.1302136538E-03    0.0000000000E+00


              2   E=       -2.71784 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   0.35188E+01   0.92317E+00   0.10000E+01   0.15430E+01   0.27298E+01   0.11534E+02   0.68405E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.3174678628E+02   -0.9859477746E-05    0.0000000000E+00


              3   E=       -2.49173 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.16779E+01   0.95369E+00   0.84326E+00   0.10000E+01   0.14637E+01   0.25150E+01   0.10696E+02   0.66502E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4973741697E-04   -0.5469397726E-11   -0.5070349496E-10


 ***TOTAL****    0.2352719807E+01    0.2339965820E+01   -0.5932765242E-10
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  N H FOR NON- SPIN



              1   E=      -14.46368 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   0.88773E+02   0.65978E+01   0.10000E+01   0.23126E+00   0.72391E-01   0.13824E-01   0.51445E-02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1196370583E+04   -0.3694831113E-03    0.0000000000E+00


              2   E=       -1.35746 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   0.43215E+01   0.10165E+01   0.10000E+01   0.14034E+01   0.23542E+01   0.10086E+02   0.68259E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5216050456E+02   -0.1628894219E-04    0.0000000000E+00


              3   E=       -0.94153 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.24816E+01   0.11163E+01   0.86753E+00   0.10000E+01   0.15395E+01   0.29427E+01   0.17311E+02   0.16512E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1407223424E-03   -0.1550642012E-10   -0.1438199855E-09


 ***TOTAL****    0.2353423192E+01    0.2339965820E+01   -0.7783465706E-09
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  N H FOR NON- SPIN



              1   E=      -14.23507 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   0.88772E+02   0.65978E+01   0.10000E+01   0.23126E+00   0.72392E-01   0.13825E-01   0.51457E-02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1196339003E+04   -0.3694733580E-03    0.0000000000E+00


              2   E=       -1.14852 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   0.41794E+01   0.99888E+00   0.10000E+01   0.14300E+01   0.24532E+01   0.11112E+02   0.80554E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5031313234E+02   -0.1571203414E-04    0.0000000000E+00


              3   E=       -0.73922 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.23077E+01   0.10527E+01   0.83837E+00   0.10000E+01   0.16042E+01   0.32120E+01   0.21012E+02   0.22702E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1299093495E-03   -0.1431491820E-10   -0.1327689623E-09


 ***TOTAL****    0.2353414012E+01    0.2339965820E+01   -0.7689646374E-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        2.00033        2.00033        2.00033
    2    1  200        0.60208        0.60207        0.60207
    3    1  210        1.47778        1.47775        1.47775
    4    2  100        2.00002        8.00008        2.00002
    5    2  200        1.59524        6.38101        1.59525
    6    2  210        4.31462       17.25858        4.31464
    7    3  100        2.00080       24.00964        2.00080
    8    3  200        0.40946        4.91338        0.40945
    9    3  210        1.17009       14.04094        1.17008
   10    4  100        1.99997       23.99967        1.99997
   11    4  200        1.81804       21.81646        1.81804
   12    4  210        5.41195       64.94341        5.41195
   13    5  100        1.99996       23.99951        1.99996
   14    5  200        1.92134       23.05613        1.92134
   15    5  210        5.79175       69.50104        5.79175



     M,D,TOLM =   15   0.262490-301   0.100000E-05


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   1  RHO,RH,D,RHO,RH,DD = 0.664534E+02 0.664534E+02 0.255601E-04 0.594470E-09 0.594310E-09 0.269551E-03


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   2  RHO,RH,D,RHO,RH,DD = 0.195681E+03 0.195681E+03 0.936126E-04 0.720002E-09 0.720177E-09 0.243439E-03


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   3  RHO,RH,D,RHO,RH,DD = 0.617806E+02 0.617806E+02 0.261257E-04 0.980821E-09 0.980684E-09 0.139929E-03


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   4  RHO,RH,D,RHO,RH,DD = 0.196116E+03 0.196116E+03 0.859346E-04 0.755674E-09 0.755744E-09 0.931004E-04


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   5  RHO,RH,D,RHO,RH,DD = 0.195896E+03 0.195896E+03 0.816265E-04 0.896555E-09 0.896588E-09 0.367021E-04



          *** M.O. EIGENVALUE 

                            (RY)         (HR)         (EV)

    1    1               -25.96173    -12.98086   -353.17115   2.00000
    2    2               -25.96172    -12.98086   -353.17099   2.00000
    3    3               -25.96169    -12.98084   -353.17057   2.00000
    4    4               -25.96166    -12.98083   -353.17022   2.00000
    5    5               -25.96159    -12.98080   -353.16932   2.00000
    6    6               -25.96159    -12.98080   -353.16928   2.00000
    7    7               -25.96157    -12.98079   -353.16900   2.00000
    8    8               -25.96156    -12.98078   -353.16890   2.00000
    9    9               -25.96151    -12.98075   -353.16816   2.00000
   10   10               -25.96150    -12.98075   -353.16798   2.00000
   11   11               -25.96148    -12.98074   -353.16776   2.00000
   12   12               -25.96143    -12.98071   -353.16707   2.00000
   13   13               -25.79741    -12.89871   -350.93588   2.00000
   14   14               -25.79726    -12.89863   -350.93386   2.00000
   15   15               -25.79719    -12.89859   -350.93280   2.00000
   16   16               -25.79710    -12.89855   -350.93158   2.00000
   17   17               -25.79707    -12.89853   -350.93117   2.00000
   18   18               -25.79694    -12.89847   -350.92950   2.00000
   19   19               -25.79691    -12.89846   -350.92907   2.00000
   20   20               -25.79682    -12.89841   -350.92782   2.00000
   21   21               -25.79678    -12.89839   -350.92729   2.00000
   22   22               -25.79677    -12.89838   -350.92712   2.00000
   23   23               -25.79676    -12.89838   -350.92705   2.00000
   24   24               -25.79673    -12.89837   -350.92662   2.00000
   25   25               -25.76945    -12.88472   -350.55542   2.00000
   26   26               -25.76940    -12.88470   -350.55487   2.00000
   27   27               -25.76939    -12.88469   -350.55462   2.00000
   28   28               -25.76936    -12.88468   -350.55424   2.00000
   29   29               -10.94409     -5.47204   -148.87819   2.00000
   30   30               -10.94401     -5.47200   -148.87716   2.00000
   31   31               -10.94395     -5.47198   -148.87641   2.00000
   32   32               -10.94389     -5.47194   -148.87551   2.00000
   33   33               -10.94387     -5.47194   -148.87531   2.00000
   34   34               -10.94383     -5.47192   -148.87473   2.00000
   35   35               -10.94383     -5.47191   -148.87467   2.00000
   36   36               -10.94382     -5.47191   -148.87462   2.00000
   37   37               -10.94382     -5.47191   -148.87460   2.00000
   38   38               -10.94380     -5.47190   -148.87433   2.00000
   39   39               -10.94377     -5.47189   -148.87392   2.00000
   40   40               -10.94376     -5.47188   -148.87381   2.00000
   41   41               -10.91410     -5.45705   -148.47029   2.00000
   42   42                -0.10294     -0.05147     -1.40029   2.00000
   43   43                -0.09639     -0.04819     -1.31123   2.00000
   44   44                -0.09241     -0.04621     -1.25711   2.00000
   45   45                -0.08700     -0.04350     -1.18351   2.00000
   46   46                 0.05016      0.02508      0.68232   2.00000
   47   47                 0.05245      0.02623      0.71354   2.00000
   48   48                 0.05799      0.02900      0.78893   2.00000
   49   49                 0.06220      0.03110      0.84616   2.00000
   50   50                 0.06408      0.03204      0.87168   2.00000
   51   51                 0.07064      0.03532      0.96097   2.00000
   52   52                 0.07770      0.03885      1.05703   2.00000
   53   53                 0.07921      0.03960      1.07751   2.00000
   54   54                 0.08787      0.04394      1.19534   2.00000
   55   55                 0.13122      0.06561      1.78509   2.00000
   56   56                 0.13837      0.06918      1.88232   2.00000
   57   57                 0.13956      0.06978      1.89852   2.00000
   58   58                 0.15598      0.07799      2.12183   2.00000
   59   59                 0.15970      0.07985      2.17246   2.00000
   60   60                 0.23338      0.11669      3.17475   2.00000
   61   61                 0.23708      0.11854      3.22509   2.00000
   62   62                 0.23886      0.11943      3.24935   2.00000
   63   63                 0.27493      0.13747      3.74008   2.00000
   64   64                 0.27868      0.13934      3.79107   2.00000
   65   65                 0.28145      0.14073      3.82877   2.00000
   66   66                 0.28251      0.14125      3.84309   2.00000
   67   67                 0.36975      0.18487      5.02990   2.00000
   68   68                 0.37048      0.18524      5.03984   2.00000
   69   69                 0.37109      0.18555      5.04815   2.00000
   70   70                 0.59993      0.29996      8.16111   2.00000
   71   71                 0.61633      0.30817      8.38430   2.00000
   72   72                 0.62101      0.31050      8.44789   2.00000
   73   73                 0.62401      0.31201      8.48880   2.00000
   74   74                 0.62640      0.31320      8.52128   2.00000
   75   75                 0.62749      0.31374      8.53605   2.00000
   76   76                 0.63764      0.31882      8.67413   2.00000
   77   77                 0.64183      0.32092      8.73120   2.00000
   78   78                 0.64660      0.32330      8.79606   2.00000
   79   79                 0.64690      0.32345      8.80009   2.00000
   80   80                 0.65520      0.32760      8.91304   2.00000
   81   81                 0.65866      0.32933      8.96005   2.00000
   82   82                 0.75048      0.37524     10.20915   2.00000
   83   83                 0.77770      0.38885     10.57940   2.00000
   84   84                 0.77885      0.38942     10.59509   2.00000
   85   85                 0.77934      0.38967     10.60175   2.00000
   86   86                 0.81819      0.40910     11.13034   2.00000
   87   87                 0.81903      0.40952     11.14171   2.00000
   88   88                 0.82224      0.41112     11.18537   2.00000
   89   89                 0.82603      0.41302     11.23695   2.00000
   90   90                 0.83242      0.41621     11.32389   2.00000
   91   91                 0.83345      0.41673     11.33787   2.00000
   92   92                 0.84146      0.42073     11.44684   2.00000
   93   93                 0.84240      0.42120     11.45968   2.00000
   94   94                 0.84437      0.42218     11.48637   2.00000
   95   95                 0.85988      0.42994     11.69746   2.00000
   96   96                 0.86271      0.43135     11.73590   2.00000
   97   97                 0.87784      0.43892     11.94168   2.00000
   98   98                 0.87881      0.43940     11.95492   2.00000
   99   99                 0.88109      0.44054     11.98590   2.00000
  100  100                 0.93944      0.46972     12.77968   2.00000
  101  101                 0.94674      0.47337     12.87896   2.00000
  102  102                 0.95118      0.47559     12.93940   2.00000
  103  103                 0.96081      0.48041     13.07043   2.00000
  104  104                 0.96150      0.48075     13.07975   2.00000
  105  105                 0.96843      0.48421     13.17400   2.00000
  106  106                 0.97055      0.48528     13.20296   2.00000
  107  107                 0.97653      0.48827     13.28427   2.00000
  108  108                 0.97953      0.48977     13.32508   2.00000
  109  109                 0.98019      0.49010     13.33404   2.00000
  110  110                 0.98142      0.49071     13.35083   2.00000
  111  111                 0.98480      0.49240     13.39671   2.00000
  112  112                 0.98637      0.49318     13.41810   2.00000
  113  113                 0.99623      0.49812     13.55230   2.00000
  114  114                 1.00069      0.50034     13.61286   2.00000
  115  115                 1.00530      0.50265     13.67562   2.00000
  116  116                 1.03927      0.51964     14.13778   2.00000
  117  117                 1.04379      0.52189     14.19920   2.00000
  118  118                 1.07116      0.53558     14.57153   2.00000
  119  119                 1.07359      0.53679     14.60460   2.00000
  120  120                 1.07717      0.53858     14.65327   2.00000
  121  121                 1.08333      0.54166     14.73706   2.00000
  122  122                 1.08609      0.54304     14.77462   2.00000
  123  123                 1.09473      0.54736     14.89218   2.00000
  124  124                 1.10798      0.55399     15.07248   2.00000
  125  125                 1.11601      0.55801     15.18169   2.00000
  126  126                 1.11803      0.55902     15.20918   2.00000
  127  127                 1.11983      0.55992     15.23366   2.00000
  128  128                 1.14497      0.57248     15.57560   2.00000
  129  129                 1.14836      0.57418     15.62180   2.00000
  130  130                 1.14924      0.57462     15.63372   2.00000
  131  131                 1.18358      0.59179     16.10093   2.00000
  132  132                 1.18495      0.59247     16.11946   2.00000
  133  133                 1.18602      0.59301     16.13407   2.00000
  134  134                 1.18713      0.59356     16.14911   2.00000
  135  135                 1.18845      0.59423     16.16715   2.00000
  136  136                 1.19065      0.59532     16.19701   2.00000
  137  137                 1.23063      0.61531     16.74089   2.00000
  138  138                 1.23187      0.61594     16.75778   2.00000
  139  139                 1.24163      0.62081     16.89052   2.00000
  140  140                 1.24316      0.62158     16.91137   2.00000
  141  141                 1.24371      0.62186     16.91891   2.00000
  142  142                 1.24458      0.62229     16.93074   2.00000
  143  143                 1.28582      0.64291     17.49163   2.00000
  144  144                 1.28815      0.64408     17.52341   2.00000
  145  145                 1.29020      0.64510     17.55131   2.00000
  146  146                 1.31279      0.65640     17.85860   2.00000
  147  147                 1.31464      0.65732     17.88377   2.00000
  148  148                 1.31789      0.65894     17.92792   2.00000
  149  149                 1.31926      0.65963     17.94656   2.00000
  150  150                 1.32147      0.66074     17.97667   2.00000
  151  151                 1.37714      0.68857     18.73393   2.00000
  152  152                 1.37830      0.68915     18.74976   2.00000
  153  153                 1.37853      0.68926     18.75284   2.00000
  154  154                 2.40637      1.20318     32.73510   0.00000
  155  155                 2.40910      1.20455     32.77223   0.00000
  156  156                 2.40983      1.20492     32.78220   0.00000
  157  157                 2.41689      1.20845     32.87824   0.00000
  158  158                 2.41709      1.20855     32.88100   0.00000
  159  159                 2.42457      1.21229     32.98276   0.00000
  160  160                 2.44358      1.22179     33.24127   0.00000
  161  161                 2.44577      1.22288     33.27104   0.00000
  162  162                 2.44640      1.22320     33.27974   0.00000
  163  163                 2.51476      1.25738     34.20965   0.00000
  164  164                 2.51542      1.25771     34.21866   0.00000
  165  165                 2.51626      1.25813     34.22996   0.00000
  166  166                 2.52774      1.26387     34.38621   0.00000
  167  167                 2.53028      1.26514     34.42068   0.00000
  168  168                 2.53299      1.26649     34.45758   0.00000
  169  169                 2.53475      1.26738     34.48160   0.00000
  170  170                 2.53521      1.26761     34.48782   0.00000
  171  171                 2.54062      1.27031     34.56136   0.00000
  172  172                 2.54111      1.27055     34.56804   0.00000
  173  173                 2.54243      1.27122     34.58604   0.00000
  174  174                 2.59805      1.29903     35.34269   0.00000
  175  175                 2.59973      1.29986     35.36549   0.00000
  176  176                 2.60174      1.30087     35.39278   0.00000
  177  177                 2.60788      1.30394     35.47632   0.00000
  178  178                 2.60914      1.30457     35.49356   0.00000
  179  179                 2.61013      1.30507     35.50702   0.00000
  180  180                 2.61528      1.30764     35.57707   0.00000
  181  181                 2.61667      1.30833     35.59591   0.00000
  182  182                 2.61708      1.30854     35.60154   0.00000
  183  183                 2.62583      1.31291     35.72055   0.00000
  184  184                 2.62741      1.31370     35.74204   0.00000
  185  185                 2.63509      1.31755     35.84653   0.00000
  186  186                 2.66003      1.33002     36.18582   0.00000
  187  187                 2.66588      1.33294     36.26535   0.00000
  188  188                 2.66843      1.33421     36.30001   0.00000
  189  189                 2.66935      1.33467     36.31254   0.00000
  190  190                 2.68112      1.34056     36.47275   0.00000
  191  191                 2.68203      1.34102     36.48512   0.00000
  192  192                 2.68445      1.34222     36.51796   0.00000
  193  193                 2.69395      1.34698     36.64725   0.00000
  194  194                 2.78124      1.39062     37.83466   0.00000
  195  195                 2.78238      1.39119     37.85026   0.00000
  196  196                 2.78368      1.39184     37.86784   0.00000
  197  197                 2.78399      1.39200     37.87215   0.00000
  198  198                 2.78556      1.39278     37.89343   0.00000
  199  199                 2.78577      1.39289     37.89631   0.00000
  200  200                 2.79427      1.39714     38.01196   0.00000
  201  201                 2.79565      1.39782     38.03069   0.00000
  202  202                 2.84547      1.42274     38.70846   0.00000
  203  203                 2.86535      1.43268     38.97893   0.00000
  204  204                 2.86590      1.43295     38.98633   0.00000
  205  205                 2.86837      1.43419     39.02001   0.00000
1


     *** D-V SCAT ITERATION START 
     IEND,ICYCLE,LITERN =    0    9    0
NSCF,NSCC,MFIX,MFLZWELLSCCS        
 NMAX,PHM,TOLE,DEL,SHIKII =     82000 0.37330E+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  B H FOR NON- SPIN



              1   E=       -8.80426 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   0.43845E+02   0.46226E+01   0.10000E+01   0.33184E+00   0.14969E+00   0.59913E-01   0.47047E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4217506880E+03   -0.1299484786E-03    0.0000000000E+00


              2   E=       -2.46967 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   0.33139E+01   0.89665E+00   0.10000E+01   0.15795E+01   0.28606E+01   0.12701E+02   0.79472E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.2971744520E+02   -0.9229228460E-05    0.0000000000E+00


              3   E=       -2.23667 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.15287E+01   0.89274E+00   0.81512E+00   0.10000E+01   0.15146E+01   0.26919E+01   0.12245E+02   0.81544E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4415874821E-04   -0.4855935659E-11   -0.4501645560E-10


 ***TOTAL****    0.2352726866E+01    0.2339965820E+01   -0.6652398932E-10
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  N H FOR NON- SPIN



              1   E=      -15.18380 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   0.88786E+02   0.65985E+01   0.10000E+01   0.23122E+00   0.72361E-01   0.13806E-01   0.51293E-02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1196570390E+04   -0.3695448196E-03    0.0000000000E+00


              2   E=       -1.98858 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   0.48120E+01   0.10742E+01   0.10000E+01   0.13270E+01   0.20875E+01   0.76809E+01   0.43473E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5859893715E+02   -0.1829957530E-04    0.0000000000E+00


              3   E=       -1.55828 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.30408E+01   0.13119E+01   0.95146E+00   0.10000E+01   0.13824E+01   0.23505E+01   0.10716E+02   0.77016E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1766659332E-03   -0.1946710672E-10   -0.1805548341E-09


 ***TOTAL****    0.2353423858E+01    0.2339965820E+01   -0.7790271541E-09
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  B H FOR NON- SPIN



              1   E=       -9.15358 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   0.43923E+02   0.46278E+01   0.10000E+01   0.33126E+00   0.14907E+00   0.59229E-01   0.46024E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4226113161E+03   -0.1302136539E-03    0.0000000000E+00


              2   E=       -2.71784 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   0.35188E+01   0.92317E+00   0.10000E+01   0.15430E+01   0.27298E+01   0.11534E+02   0.68405E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.3174680706E+02   -0.9859484200E-05    0.0000000000E+00


              3   E=       -2.49173 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.16779E+01   0.95369E+00   0.84326E+00   0.10000E+01   0.14637E+01   0.25150E+01   0.10696E+02   0.66502E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4973746225E-04   -0.5469402705E-11   -0.5070354112E-10


 ***TOTAL****    0.2352719807E+01    0.2339965820E+01   -0.5932749024E-10
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  N H FOR NON- SPIN



              1   E=      -14.46368 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   0.88773E+02   0.65978E+01   0.10000E+01   0.23126E+00   0.72391E-01   0.13824E-01   0.51445E-02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1196370515E+04   -0.3694830904E-03    0.0000000000E+00


              2   E=       -1.35745 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   0.43215E+01   0.10165E+01   0.10000E+01   0.14034E+01   0.23542E+01   0.10086E+02   0.68259E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5216049881E+02   -0.1628894040E-04    0.0000000000E+00


              3   E=       -0.94153 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.24816E+01   0.11163E+01   0.86753E+00   0.10000E+01   0.15395E+01   0.29427E+01   0.17311E+02   0.16512E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1407223302E-03   -0.1550641878E-10   -0.1438199731E-09


 ***TOTAL****    0.2353423192E+01    0.2339965820E+01   -0.7783465515E-09
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  N H FOR NON- SPIN



              1   E=      -14.23507 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   0.88772E+02   0.65978E+01   0.10000E+01   0.23126E+00   0.72392E-01   0.13825E-01   0.51457E-02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1196338989E+04   -0.3694733535E-03    0.0000000000E+00


              2   E=       -1.14852 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   0.41794E+01   0.99888E+00   0.10000E+01   0.14300E+01   0.24532E+01   0.11112E+02   0.80554E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5031311533E+02   -0.1571202883E-04    0.0000000000E+00


              3   E=       -0.73922 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.23077E+01   0.10527E+01   0.83837E+00   0.10000E+01   0.16042E+01   0.32120E+01   0.21012E+02   0.22702E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1299092614E-03   -0.1431490849E-10   -0.1327688722E-09


 ***TOTAL****    0.2353414012E+01    0.2339965820E+01   -0.7689642830E-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        2.00033        2.00033        2.00033
    2    1  200        0.60208        0.60207        0.60207
    3    1  210        1.47777        1.47775        1.47775
    4    2  100        2.00002        8.00008        2.00002
    5    2  200        1.59524        6.38101        1.59525
    6    2  210        4.31463       17.25859        4.31465
    7    3  100        2.00080       24.00964        2.00080
    8    3  200        0.40946        4.91338        0.40945
    9    3  210        1.17009       14.04093        1.17008
   10    4  100        1.99997       23.99967        1.99997
   11    4  200        1.81804       21.81647        1.81804
   12    4  210        5.41195       64.94341        5.41195
   13    5  100        1.99996       23.99951        1.99996
   14    5  200        1.92134       23.05613        1.92134
   15    5  210        5.79175       69.50104        5.79175



     M,D,TOLM =   16   0.877587-305   0.100000E-05


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   1  RHO,RH,D,RHO,RH,DD = 0.664534E+02 0.664534E+02 0.168907E-04 0.594410E-09 0.594294E-09 0.196234E-03


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   2  RHO,RH,D,RHO,RH,DD = 0.195681E+03 0.195681E+03 0.587609E-04 0.720067E-09 0.720194E-09 0.176011E-03


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   3  RHO,RH,D,RHO,RH,DD = 0.608506E+02 0.608506E+02 0.165992E-04 0.980770E-09 0.980675E-09 0.972610E-04


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   4  RHO,RH,D,RHO,RH,DD = 0.196116E+03 0.196116E+03 0.644002E-04 0.755700E-09 0.755749E-09 0.644491E-04


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   5  RHO,RH,D,RHO,RH,DD = 0.195896E+03 0.195896E+03 0.464144E-04 0.896567E-09 0.896589E-09 0.243025E-04



          *** M.O. EIGENVALUE 

                            (RY)         (HR)         (EV)

    1    1               -25.96173    -12.98086   -353.17115   2.00000
    2    2               -25.96172    -12.98086   -353.17098   2.00000
    3    3               -25.96168    -12.98084   -353.17056   2.00000
    4    4               -25.96166    -12.98083   -353.17021   2.00000
    5    5               -25.96159    -12.98080   -353.16931   2.00000
    6    6               -25.96159    -12.98080   -353.16927   2.00000
    7    7               -25.96157    -12.98078   -353.16899   2.00000
    8    8               -25.96156    -12.98078   -353.16890   2.00000
    9    9               -25.96151    -12.98075   -353.16815   2.00000
   10   10               -25.96150    -12.98075   -353.16798   2.00000
   11   11               -25.96148    -12.98074   -353.16776   2.00000
   12   12               -25.96143    -12.98071   -353.16706   2.00000
   13   13               -25.79741    -12.89871   -350.93589   2.00000
   14   14               -25.79726    -12.89863   -350.93387   2.00000
   15   15               -25.79719    -12.89859   -350.93281   2.00000
   16   16               -25.79710    -12.89855   -350.93159   2.00000
   17   17               -25.79707    -12.89853   -350.93118   2.00000
   18   18               -25.79694    -12.89847   -350.92950   2.00000
   19   19               -25.79691    -12.89846   -350.92908   2.00000
   20   20               -25.79682    -12.89841   -350.92783   2.00000
   21   21               -25.79678    -12.89839   -350.92730   2.00000
   22   22               -25.79677    -12.89838   -350.92713   2.00000
   23   23               -25.79676    -12.89838   -350.92705   2.00000
   24   24               -25.79673    -12.89837   -350.92662   2.00000
   25   25               -25.76945    -12.88472   -350.55544   2.00000
   26   26               -25.76941    -12.88470   -350.55488   2.00000
   27   27               -25.76939    -12.88469   -350.55464   2.00000
   28   28               -25.76936    -12.88468   -350.55425   2.00000
   29   29               -10.94408     -5.47204   -148.87819   2.00000
   30   30               -10.94401     -5.47200   -148.87715   2.00000
   31   31               -10.94395     -5.47198   -148.87640   2.00000
   32   32               -10.94389     -5.47194   -148.87551   2.00000
   33   33               -10.94387     -5.47194   -148.87530   2.00000
   34   34               -10.94383     -5.47192   -148.87472   2.00000
   35   35               -10.94383     -5.47191   -148.87466   2.00000
   36   36               -10.94382     -5.47191   -148.87461   2.00000
   37   37               -10.94382     -5.47191   -148.87459   2.00000
   38   38               -10.94380     -5.47190   -148.87433   2.00000
   39   39               -10.94377     -5.47189   -148.87391   2.00000
   40   40               -10.94376     -5.47188   -148.87381   2.00000
   41   41               -10.91410     -5.45705   -148.47028   2.00000
   42   42                -0.10294     -0.05147     -1.40028   2.00000
   43   43                -0.09639     -0.04819     -1.31122   2.00000
   44   44                -0.09241     -0.04621     -1.25711   2.00000
   45   45                -0.08700     -0.04350     -1.18350   2.00000
   46   46                 0.05016      0.02508      0.68232   2.00000
   47   47                 0.05245      0.02623      0.71355   2.00000
   48   48                 0.05799      0.02900      0.78893   2.00000
   49   49                 0.06220      0.03110      0.84616   2.00000
   50   50                 0.06408      0.03204      0.87168   2.00000
   51   51                 0.07064      0.03532      0.96097   2.00000
   52   52                 0.07770      0.03885      1.05704   2.00000
   53   53                 0.07921      0.03960      1.07752   2.00000
   54   54                 0.08787      0.04394      1.19535   2.00000
   55   55                 0.13122      0.06561      1.78509   2.00000
   56   56                 0.13837      0.06918      1.88232   2.00000
   57   57                 0.13956      0.06978      1.89852   2.00000
   58   58                 0.15598      0.07799      2.12183   2.00000
   59   59                 0.15970      0.07985      2.17247   2.00000
   60   60                 0.23338      0.11669      3.17475   2.00000
   61   61                 0.23708      0.11854      3.22509   2.00000
   62   62                 0.23886      0.11943      3.24935   2.00000
   63   63                 0.27493      0.13747      3.74009   2.00000
   64   64                 0.27868      0.13934      3.79107   2.00000
   65   65                 0.28145      0.14073      3.82877   2.00000
   66   66                 0.28251      0.14125      3.84309   2.00000
   67   67                 0.36975      0.18487      5.02990   2.00000
   68   68                 0.37048      0.18524      5.03984   2.00000
   69   69                 0.37109      0.18555      5.04815   2.00000
   70   70                 0.59993      0.29996      8.16111   2.00000
   71   71                 0.61633      0.30817      8.38430   2.00000
   72   72                 0.62101      0.31050      8.44790   2.00000
   73   73                 0.62401      0.31201      8.48881   2.00000
   74   74                 0.62640      0.31320      8.52129   2.00000
   75   75                 0.62749      0.31374      8.53605   2.00000
   76   76                 0.63764      0.31882      8.67413   2.00000
   77   77                 0.64183      0.32092      8.73120   2.00000
   78   78                 0.64660      0.32330      8.79606   2.00000
   79   79                 0.64690      0.32345      8.80009   2.00000
   80   80                 0.65520      0.32760      8.91304   2.00000
   81   81                 0.65866      0.32933      8.96005   2.00000
   82   82                 0.75048      0.37524     10.20915   2.00000
   83   83                 0.77770      0.38885     10.57940   2.00000
   84   84                 0.77885      0.38942     10.59509   2.00000
   85   85                 0.77934      0.38967     10.60175   2.00000
   86   86                 0.81819      0.40910     11.13034   2.00000
   87   87                 0.81903      0.40952     11.14171   2.00000
   88   88                 0.82224      0.41112     11.18537   2.00000
   89   89                 0.82603      0.41302     11.23695   2.00000
   90   90                 0.83242      0.41621     11.32389   2.00000
   91   91                 0.83345      0.41673     11.33787   2.00000
   92   92                 0.84146      0.42073     11.44684   2.00000
   93   93                 0.84240      0.42120     11.45968   2.00000
   94   94                 0.84437      0.42218     11.48637   2.00000
   95   95                 0.85988      0.42994     11.69746   2.00000
   96   96                 0.86271      0.43135     11.73590   2.00000
   97   97                 0.87784      0.43892     11.94168   2.00000
   98   98                 0.87881      0.43941     11.95492   2.00000
   99   99                 0.88109      0.44054     11.98591   2.00000
  100  100                 0.93944      0.46972     12.77968   2.00000
  101  101                 0.94674      0.47337     12.87896   2.00000
  102  102                 0.95118      0.47559     12.93940   2.00000
  103  103                 0.96081      0.48041     13.07043   2.00000
  104  104                 0.96150      0.48075     13.07976   2.00000
  105  105                 0.96843      0.48421     13.17401   2.00000
  106  106                 0.97055      0.48528     13.20296   2.00000
  107  107                 0.97653      0.48827     13.28427   2.00000
  108  108                 0.97953      0.48977     13.32508   2.00000
  109  109                 0.98019      0.49010     13.33405   2.00000
  110  110                 0.98142      0.49071     13.35084   2.00000
  111  111                 0.98480      0.49240     13.39671   2.00000
  112  112                 0.98637      0.49318     13.41810   2.00000
  113  113                 0.99623      0.49812     13.55231   2.00000
  114  114                 1.00069      0.50034     13.61286   2.00000
  115  115                 1.00530      0.50265     13.67563   2.00000
  116  116                 1.03927      0.51964     14.13778   2.00000
  117  117                 1.04379      0.52189     14.19920   2.00000
  118  118                 1.07116      0.53558     14.57153   2.00000
  119  119                 1.07359      0.53679     14.60460   2.00000
  120  120                 1.07717      0.53858     14.65327   2.00000
  121  121                 1.08333      0.54166     14.73706   2.00000
  122  122                 1.08609      0.54304     14.77462   2.00000
  123  123                 1.09473      0.54736     14.89218   2.00000
  124  124                 1.10798      0.55399     15.07249   2.00000
  125  125                 1.11601      0.55801     15.18169   2.00000
  126  126                 1.11803      0.55902     15.20918   2.00000
  127  127                 1.11983      0.55992     15.23366   2.00000
  128  128                 1.14497      0.57248     15.57560   2.00000
  129  129                 1.14836      0.57418     15.62180   2.00000
  130  130                 1.14924      0.57462     15.63372   2.00000
  131  131                 1.18358      0.59179     16.10093   2.00000
  132  132                 1.18495      0.59247     16.11946   2.00000
  133  133                 1.18602      0.59301     16.13407   2.00000
  134  134                 1.18713      0.59356     16.14911   2.00000
  135  135                 1.18845      0.59423     16.16715   2.00000
  136  136                 1.19065      0.59532     16.19701   2.00000
  137  137                 1.23063      0.61531     16.74089   2.00000
  138  138                 1.23187      0.61594     16.75778   2.00000
  139  139                 1.24163      0.62081     16.89052   2.00000
  140  140                 1.24316      0.62158     16.91137   2.00000
  141  141                 1.24371      0.62186     16.91891   2.00000
  142  142                 1.24458      0.62229     16.93074   2.00000
  143  143                 1.28582      0.64291     17.49163   2.00000
  144  144                 1.28815      0.64408     17.52341   2.00000
  145  145                 1.29020      0.64510     17.55131   2.00000
  146  146                 1.31279      0.65640     17.85860   2.00000
  147  147                 1.31464      0.65732     17.88377   2.00000
  148  148                 1.31789      0.65894     17.92792   2.00000
  149  149                 1.31926      0.65963     17.94656   2.00000
  150  150                 1.32147      0.66074     17.97667   2.00000
  151  151                 1.37714      0.68857     18.73394   2.00000
  152  152                 1.37830      0.68915     18.74976   2.00000
  153  153                 1.37853      0.68926     18.75284   2.00000
  154  154                 2.40637      1.20318     32.73511   0.00000
  155  155                 2.40910      1.20455     32.77224   0.00000
  156  156                 2.40983      1.20492     32.78221   0.00000
  157  157                 2.41689      1.20845     32.87825   0.00000
  158  158                 2.41709      1.20855     32.88101   0.00000
  159  159                 2.42457      1.21229     32.98277   0.00000
  160  160                 2.44358      1.22179     33.24128   0.00000
  161  161                 2.44577      1.22288     33.27105   0.00000
  162  162                 2.44641      1.22320     33.27975   0.00000
  163  163                 2.51476      1.25738     34.20965   0.00000
  164  164                 2.51543      1.25771     34.21866   0.00000
  165  165                 2.51626      1.25813     34.22997   0.00000
  166  166                 2.52774      1.26387     34.38622   0.00000
  167  167                 2.53028      1.26514     34.42069   0.00000
  168  168                 2.53299      1.26649     34.45759   0.00000
  169  169                 2.53475      1.26738     34.48161   0.00000
  170  170                 2.53521      1.26761     34.48783   0.00000
  171  171                 2.54062      1.27031     34.56137   0.00000
  172  172                 2.54111      1.27055     34.56805   0.00000
  173  173                 2.54243      1.27122     34.58605   0.00000
  174  174                 2.59805      1.29903     35.34269   0.00000
  175  175                 2.59973      1.29986     35.36549   0.00000
  176  176                 2.60174      1.30087     35.39278   0.00000
  177  177                 2.60788      1.30394     35.47632   0.00000
  178  178                 2.60914      1.30457     35.49357   0.00000
  179  179                 2.61013      1.30507     35.50702   0.00000
  180  180                 2.61528      1.30764     35.57708   0.00000
  181  181                 2.61667      1.30833     35.59591   0.00000
  182  182                 2.61708      1.30854     35.60154   0.00000
  183  183                 2.62583      1.31291     35.72055   0.00000
  184  184                 2.62741      1.31370     35.74204   0.00000
  185  185                 2.63509      1.31755     35.84653   0.00000
  186  186                 2.66003      1.33002     36.18582   0.00000
  187  187                 2.66588      1.33294     36.26535   0.00000
  188  188                 2.66843      1.33421     36.30002   0.00000
  189  189                 2.66935      1.33467     36.31255   0.00000
  190  190                 2.68112      1.34056     36.47276   0.00000
  191  191                 2.68203      1.34102     36.48513   0.00000
  192  192                 2.68445      1.34222     36.51797   0.00000
  193  193                 2.69395      1.34698     36.64726   0.00000
  194  194                 2.78124      1.39062     37.83467   0.00000
  195  195                 2.78239      1.39119     37.85026   0.00000
  196  196                 2.78368      1.39184     37.86785   0.00000
  197  197                 2.78399      1.39200     37.87216   0.00000
  198  198                 2.78556      1.39278     37.89343   0.00000
  199  199                 2.78577      1.39289     37.89631   0.00000
  200  200                 2.79427      1.39714     38.01197   0.00000
  201  201                 2.79565      1.39782     38.03069   0.00000
  202  202                 2.84547      1.42274     38.70846   0.00000
  203  203                 2.86536      1.43268     38.97894   0.00000
  204  204                 2.86590      1.43295     38.98634   0.00000
  205  205                 2.86837      1.43419     39.02002   0.00000
1


     *** D-V SCAT ITERATION START 
     IEND,ICYCLE,LITERN =    0    8    0
NSCF,NSCC,MFIX,MFLZWELLSCCS        
 NMAX,PHM,TOLE,DEL,SHIKII =     82000 0.38076E+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  B H FOR NON- SPIN



              1   E=       -8.80426 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   0.43845E+02   0.46226E+01   0.10000E+01   0.33184E+00   0.14969E+00   0.59913E-01   0.47047E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4217506890E+03   -0.1299484789E-03    0.0000000000E+00


              2   E=       -2.46968 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   0.33139E+01   0.89665E+00   0.10000E+01   0.15795E+01   0.28605E+01   0.12701E+02   0.79472E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.2971748120E+02   -0.9229239640E-05    0.0000000000E+00


              3   E=       -2.23667 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.15287E+01   0.89274E+00   0.81512E+00   0.10000E+01   0.15146E+01   0.26919E+01   0.12245E+02   0.81544E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4415882840E-04   -0.4855944477E-11   -0.4501653734E-10


 ***TOTAL****    0.2352726866E+01    0.2339965820E+01   -0.6652379436E-10
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  N H FOR NON- SPIN



              1   E=      -15.18379 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   0.88786E+02   0.65985E+01   0.10000E+01   0.23122E+00   0.72361E-01   0.13806E-01   0.51293E-02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1196570393E+04   -0.3695448206E-03    0.0000000000E+00


              2   E=       -1.98857 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   0.48120E+01   0.10742E+01   0.10000E+01   0.13270E+01   0.20875E+01   0.76809E+01   0.43473E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5859891774E+02   -0.1829956924E-04    0.0000000000E+00


              3   E=       -1.55828 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.30408E+01   0.13119E+01   0.95146E+00   0.10000E+01   0.13824E+01   0.23505E+01   0.10716E+02   0.77016E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1766658302E-03   -0.1946709536E-10   -0.1805547287E-09


 ***TOTAL****    0.2353423858E+01    0.2339965820E+01   -0.7790279480E-09
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  B H FOR NON- SPIN



              1   E=       -9.15358 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   0.43923E+02   0.46278E+01   0.10000E+01   0.33126E+00   0.14907E+00   0.59229E-01   0.46024E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4226113168E+03   -0.1302136541E-03    0.0000000000E+00


              2   E=       -2.71784 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   0.35188E+01   0.92317E+00   0.10000E+01   0.15430E+01   0.27298E+01   0.11534E+02   0.68405E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.3174682226E+02   -0.9859488920E-05    0.0000000000E+00


              3   E=       -2.49173 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.16779E+01   0.95369E+00   0.84326E+00   0.10000E+01   0.14637E+01   0.25150E+01   0.10696E+02   0.66502E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4973749751E-04   -0.5469406583E-11   -0.5070357707E-10


 ***TOTAL****    0.2352719807E+01    0.2339965820E+01   -0.5932737783E-10
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  N H FOR NON- SPIN



              1   E=      -14.46368 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   0.88773E+02   0.65978E+01   0.10000E+01   0.23126E+00   0.72391E-01   0.13824E-01   0.51445E-02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1196370538E+04   -0.3694830975E-03    0.0000000000E+00


              2   E=       -1.35745 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   0.43215E+01   0.10165E+01   0.10000E+01   0.14034E+01   0.23542E+01   0.10086E+02   0.68259E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5216049830E+02   -0.1628894024E-04    0.0000000000E+00


              3   E=       -0.94153 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.24816E+01   0.11163E+01   0.86753E+00   0.10000E+01   0.15395E+01   0.29427E+01   0.17311E+02   0.16512E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1407223234E-03   -0.1550641802E-10   -0.1438199661E-09


 ***TOTAL****    0.2353423192E+01    0.2339965820E+01   -0.7783465628E-09
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  N H FOR NON- SPIN



              1   E=      -14.23507 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   0.88772E+02   0.65978E+01   0.10000E+01   0.23126E+00   0.72392E-01   0.13825E-01   0.51457E-02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1196339038E+04   -0.3694733687E-03    0.0000000000E+00


              2   E=       -1.14852 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   0.41794E+01   0.99888E+00   0.10000E+01   0.14300E+01   0.24532E+01   0.11112E+02   0.80554E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5031315885E+02   -0.1571204242E-04    0.0000000000E+00


              3   E=       -0.73922 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.23077E+01   0.10527E+01   0.83837E+00   0.10000E+01   0.16042E+01   0.32120E+01   0.21012E+02   0.22702E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1299094871E-03   -0.1431493336E-10   -0.1327691029E-09


 ***TOTAL****    0.2353414013E+01    0.2339965820E+01   -0.7689657253E-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        2.00033        2.00033        2.00033
    2    1  200        0.60207        0.60207        0.60207
    3    1  210        1.47776        1.47775        1.47775
    4    2  100        2.00002        8.00008        2.00002
    5    2  200        1.59525        6.38101        1.59525
    6    2  210        4.31464       17.25860        4.31465
    7    3  100        2.00080       24.00964        2.00080
    8    3  200        0.40945        4.91338        0.40945
    9    3  210        1.17008       14.04093        1.17008
   10    4  100        1.99997       23.99967        1.99997
   11    4  200        1.81804       21.81647        1.81804
   12    4  210        5.41195       64.94342        5.41195
   13    5  100        1.99996       23.99951        1.99996
   14    5  200        1.92134       23.05613        1.92134
   15    5  210        5.79175       69.50104        5.79175



     M,D,TOLM =   16   0.877587-305   0.100000E-05


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   1  RHO,RH,D,RHO,RH,DD = 0.664534E+02 0.664534E+02 0.112817E-04 0.594366E-09 0.594282E-09 0.141670E-03


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   2  RHO,RH,D,RHO,RH,DD = 0.195681E+03 0.195681E+03 0.369739E-04 0.720115E-09 0.720207E-09 0.126629E-03


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   3  RHO,RH,D,RHO,RH,DD = 0.617806E+02 0.617806E+02 0.101284E-04 0.980734E-09 0.980668E-09 0.671375E-04


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   4  RHO,RH,D,RHO,RH,DD = 0.196116E+03 0.196116E+03 0.357585E-04 0.755719E-09 0.755752E-09 0.441705E-04


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   5  RHO,RH,D,RHO,RH,DD = 0.195896E+03 0.195896E+03 0.435105E-04 0.896575E-09 0.896586E-09 0.123533E-04



          *** M.O. EIGENVALUE 

                            (RY)         (HR)         (EV)

    1    1               -25.96173    -12.98086   -353.17116   2.00000
    2    2               -25.96172    -12.98086   -353.17099   2.00000
    3    3               -25.96169    -12.98084   -353.17057   2.00000
    4    4               -25.96166    -12.98083   -353.17023   2.00000
    5    5               -25.96159    -12.98080   -353.16932   2.00000
    6    6               -25.96159    -12.98080   -353.16928   2.00000
    7    7               -25.96157    -12.98079   -353.16901   2.00000
    8    8               -25.96156    -12.98078   -353.16891   2.00000
    9    9               -25.96151    -12.98075   -353.16816   2.00000
   10   10               -25.96150    -12.98075   -353.16799   2.00000
   11   11               -25.96148    -12.98074   -353.16777   2.00000
   12   12               -25.96143    -12.98071   -353.16707   2.00000
   13   13               -25.79741    -12.89871   -350.93589   2.00000
   14   14               -25.79727    -12.89863   -350.93387   2.00000
   15   15               -25.79719    -12.89859   -350.93281   2.00000
   16   16               -25.79710    -12.89855   -350.93160   2.00000
   17   17               -25.79707    -12.89853   -350.93119   2.00000
   18   18               -25.79694    -12.89847   -350.92951   2.00000
   19   19               -25.79691    -12.89846   -350.92908   2.00000
   20   20               -25.79682    -12.89841   -350.92783   2.00000
   21   21               -25.79678    -12.89839   -350.92730   2.00000
   22   22               -25.79677    -12.89839   -350.92714   2.00000
   23   23               -25.79676    -12.89838   -350.92706   2.00000
   24   24               -25.79673    -12.89837   -350.92663   2.00000
   25   25               -25.76945    -12.88472   -350.55545   2.00000
   26   26               -25.76941    -12.88470   -350.55489   2.00000
   27   27               -25.76939    -12.88469   -350.55464   2.00000
   28   28               -25.76936    -12.88468   -350.55426   2.00000
   29   29               -10.94408     -5.47204   -148.87818   2.00000
   30   30               -10.94401     -5.47200   -148.87715   2.00000
   31   31               -10.94395     -5.47198   -148.87640   2.00000
   32   32               -10.94389     -5.47194   -148.87551   2.00000
   33   33               -10.94387     -5.47194   -148.87530   2.00000
   34   34               -10.94383     -5.47192   -148.87472   2.00000
   35   35               -10.94383     -5.47191   -148.87466   2.00000
   36   36               -10.94382     -5.47191   -148.87461   2.00000
   37   37               -10.94382     -5.47191   -148.87459   2.00000
   38   38               -10.94380     -5.47190   -148.87432   2.00000
   39   39               -10.94377     -5.47189   -148.87391   2.00000
   40   40               -10.94376     -5.47188   -148.87381   2.00000
   41   41               -10.91410     -5.45705   -148.47027   2.00000
   42   42                -0.10293     -0.05147     -1.40028   2.00000
   43   43                -0.09639     -0.04819     -1.31122   2.00000
   44   44                -0.09241     -0.04621     -1.25711   2.00000
   45   45                -0.08700     -0.04350     -1.18350   2.00000
   46   46                 0.05016      0.02508      0.68232   2.00000
   47   47                 0.05245      0.02623      0.71355   2.00000
   48   48                 0.05799      0.02900      0.78893   2.00000
   49   49                 0.06220      0.03110      0.84617   2.00000
   50   50                 0.06408      0.03204      0.87169   2.00000
   51   51                 0.07064      0.03532      0.96098   2.00000
   52   52                 0.07770      0.03885      1.05704   2.00000
   53   53                 0.07921      0.03960      1.07752   2.00000
   54   54                 0.08787      0.04394      1.19535   2.00000
   55   55                 0.13122      0.06561      1.78510   2.00000
   56   56                 0.13837      0.06919      1.88232   2.00000
   57   57                 0.13956      0.06978      1.89852   2.00000
   58   58                 0.15598      0.07799      2.12183   2.00000
   59   59                 0.15970      0.07985      2.17247   2.00000
   60   60                 0.23338      0.11669      3.17475   2.00000
   61   61                 0.23708      0.11854      3.22509   2.00000
   62   62                 0.23886      0.11943      3.24935   2.00000
   63   63                 0.27494      0.13747      3.74009   2.00000
   64   64                 0.27868      0.13934      3.79107   2.00000
   65   65                 0.28145      0.14073      3.82877   2.00000
   66   66                 0.28251      0.14125      3.84309   2.00000
   67   67                 0.36975      0.18487      5.02990   2.00000
   68   68                 0.37048      0.18524      5.03985   2.00000
   69   69                 0.37109      0.18555      5.04815   2.00000
   70   70                 0.59993      0.29996      8.16112   2.00000
   71   71                 0.61633      0.30817      8.38431   2.00000
   72   72                 0.62101      0.31050      8.44790   2.00000
   73   73                 0.62402      0.31201      8.48882   2.00000
   74   74                 0.62640      0.31320      8.52129   2.00000
   75   75                 0.62749      0.31374      8.53606   2.00000
   76   76                 0.63764      0.31882      8.67414   2.00000
   77   77                 0.64183      0.32092      8.73121   2.00000
   78   78                 0.64660      0.32330      8.79607   2.00000
   79   79                 0.64690      0.32345      8.80010   2.00000
   80   80                 0.65520      0.32760      8.91305   2.00000
   81   81                 0.65866      0.32933      8.96006   2.00000
   82   82                 0.75048      0.37524     10.20915   2.00000
   83   83                 0.77770      0.38885     10.57940   2.00000
   84   84                 0.77885      0.38942     10.59509   2.00000
   85   85                 0.77934      0.38967     10.60175   2.00000
   86   86                 0.81819      0.40910     11.13034   2.00000
   87   87                 0.81903      0.40952     11.14171   2.00000
   88   88                 0.82224      0.41112     11.18537   2.00000
   89   89                 0.82603      0.41302     11.23695   2.00000
   90   90                 0.83242      0.41621     11.32389   2.00000
   91   91                 0.83345      0.41673     11.33787   2.00000
   92   92                 0.84146      0.42073     11.44684   2.00000
   93   93                 0.84240      0.42120     11.45968   2.00000
   94   94                 0.84437      0.42218     11.48637   2.00000
   95   95                 0.85988      0.42994     11.69746   2.00000
   96   96                 0.86271      0.43135     11.73590   2.00000
   97   97                 0.87784      0.43892     11.94168   2.00000
   98   98                 0.87881      0.43941     11.95492   2.00000
   99   99                 0.88109      0.44054     11.98591   2.00000
  100  100                 0.93944      0.46972     12.77968   2.00000
  101  101                 0.94674      0.47337     12.87896   2.00000
  102  102                 0.95118      0.47559     12.93940   2.00000
  103  103                 0.96081      0.48041     13.07043   2.00000
  104  104                 0.96150      0.48075     13.07976   2.00000
  105  105                 0.96843      0.48421     13.17400   2.00000
  106  106                 0.97055      0.48528     13.20296   2.00000
  107  107                 0.97653      0.48827     13.28427   2.00000
  108  108                 0.97953      0.48977     13.32508   2.00000
  109  109                 0.98019      0.49010     13.33404   2.00000
  110  110                 0.98142      0.49071     13.35083   2.00000
  111  111                 0.98480      0.49240     13.39671   2.00000
  112  112                 0.98637      0.49318     13.41810   2.00000
  113  113                 0.99623      0.49812     13.55230   2.00000
  114  114                 1.00069      0.50034     13.61286   2.00000
  115  115                 1.00530      0.50265     13.67562   2.00000
  116  116                 1.03927      0.51964     14.13777   2.00000
  117  117                 1.04379      0.52189     14.19920   2.00000
  118  118                 1.07116      0.53558     14.57153   2.00000
  119  119                 1.07359      0.53679     14.60460   2.00000
  120  120                 1.07717      0.53858     14.65327   2.00000
  121  121                 1.08333      0.54166     14.73706   2.00000
  122  122                 1.08609      0.54304     14.77462   2.00000
  123  123                 1.09473      0.54736     14.89218   2.00000
  124  124                 1.10798      0.55399     15.07249   2.00000
  125  125                 1.11601      0.55801     15.18168   2.00000
  126  126                 1.11803      0.55902     15.20917   2.00000
  127  127                 1.11983      0.55992     15.23365   2.00000
  128  128                 1.14497      0.57248     15.57560   2.00000
  129  129                 1.14836      0.57418     15.62180   2.00000
  130  130                 1.14924      0.57462     15.63372   2.00000
  131  131                 1.18358      0.59179     16.10093   2.00000
  132  132                 1.18495      0.59247     16.11946   2.00000
  133  133                 1.18602      0.59301     16.13407   2.00000
  134  134                 1.18713      0.59356     16.14911   2.00000
  135  135                 1.18845      0.59423     16.16715   2.00000
  136  136                 1.19065      0.59532     16.19701   2.00000
  137  137                 1.23063      0.61531     16.74089   2.00000
  138  138                 1.23187      0.61593     16.75778   2.00000
  139  139                 1.24163      0.62081     16.89052   2.00000
  140  140                 1.24316      0.62158     16.91137   2.00000
  141  141                 1.24371      0.62186     16.91891   2.00000
  142  142                 1.24458      0.62229     16.93074   2.00000
  143  143                 1.28582      0.64291     17.49163   2.00000
  144  144                 1.28815      0.64408     17.52341   2.00000
  145  145                 1.29020      0.64510     17.55131   2.00000
  146  146                 1.31279      0.65640     17.85860   2.00000
  147  147                 1.31464      0.65732     17.88377   2.00000
  148  148                 1.31789      0.65894     17.92792   2.00000
  149  149                 1.31926      0.65963     17.94656   2.00000
  150  150                 1.32147      0.66074     17.97667   2.00000
  151  151                 1.37714      0.68857     18.73394   2.00000
  152  152                 1.37830      0.68915     18.74976   2.00000
  153  153                 1.37853      0.68926     18.75284   2.00000
  154  154                 2.40637      1.20318     32.73511   0.00000
  155  155                 2.40910      1.20455     32.77224   0.00000
  156  156                 2.40983      1.20492     32.78222   0.00000
  157  157                 2.41689      1.20845     32.87825   0.00000
  158  158                 2.41709      1.20855     32.88101   0.00000
  159  159                 2.42457      1.21229     32.98276   0.00000
  160  160                 2.44358      1.22179     33.24128   0.00000
  161  161                 2.44577      1.22288     33.27105   0.00000
  162  162                 2.44641      1.22320     33.27974   0.00000
  163  163                 2.51476      1.25738     34.20965   0.00000
  164  164                 2.51543      1.25771     34.21867   0.00000
  165  165                 2.51626      1.25813     34.22997   0.00000
  166  166                 2.52774      1.26387     34.38622   0.00000
  167  167                 2.53028      1.26514     34.42069   0.00000
  168  168                 2.53299      1.26649     34.45759   0.00000
  169  169                 2.53475      1.26738     34.48161   0.00000
  170  170                 2.53521      1.26761     34.48782   0.00000
  171  171                 2.54062      1.27031     34.56137   0.00000
  172  172                 2.54111      1.27055     34.56804   0.00000
  173  173                 2.54243      1.27122     34.58605   0.00000
  174  174                 2.59805      1.29903     35.34269   0.00000
  175  175                 2.59973      1.29986     35.36549   0.00000
  176  176                 2.60174      1.30087     35.39278   0.00000
  177  177                 2.60788      1.30394     35.47632   0.00000
  178  178                 2.60914      1.30457     35.49356   0.00000
  179  179                 2.61013      1.30507     35.50702   0.00000
  180  180                 2.61528      1.30764     35.57708   0.00000
  181  181                 2.61667      1.30833     35.59591   0.00000
  182  182                 2.61708      1.30854     35.60155   0.00000
  183  183                 2.62583      1.31291     35.72055   0.00000
  184  184                 2.62741      1.31370     35.74204   0.00000
  185  185                 2.63509      1.31755     35.84654   0.00000
  186  186                 2.66003      1.33002     36.18583   0.00000
  187  187                 2.66588      1.33294     36.26535   0.00000
  188  188                 2.66843      1.33421     36.30002   0.00000
  189  189                 2.66935      1.33467     36.31255   0.00000
  190  190                 2.68113      1.34056     36.47277   0.00000
  191  191                 2.68203      1.34102     36.48514   0.00000
  192  192                 2.68445      1.34222     36.51797   0.00000
  193  193                 2.69395      1.34698     36.64727   0.00000
  194  194                 2.78124      1.39062     37.83467   0.00000
  195  195                 2.78239      1.39119     37.85026   0.00000
  196  196                 2.78368      1.39184     37.86785   0.00000
  197  197                 2.78400      1.39200     37.87216   0.00000
  198  198                 2.78556      1.39278     37.89343   0.00000
  199  199                 2.78577      1.39289     37.89631   0.00000
  200  200                 2.79427      1.39714     38.01197   0.00000
  201  201                 2.79565      1.39782     38.03070   0.00000
  202  202                 2.84547      1.42274     38.70847   0.00000
  203  203                 2.86536      1.43268     38.97895   0.00000
  204  204                 2.86590      1.43295     38.98635   0.00000
  205  205                 2.86837      1.43419     39.02002   0.00000
1


     *** D-V SCAT ITERATION START 
     IEND,ICYCLE,LITERN =    0    7    0
NSCF,NSCC,MFIX,MFLZWELLSCCS        
 NMAX,PHM,TOLE,DEL,SHIKII =     82000 0.38838E+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  B H FOR NON- SPIN



              1   E=       -8.80427 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   0.43845E+02   0.46226E+01   0.10000E+01   0.33184E+00   0.14969E+00   0.59913E-01   0.47047E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4217506900E+03   -0.1299484792E-03    0.0000000000E+00


              2   E=       -2.46968 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   0.33139E+01   0.89665E+00   0.10000E+01   0.15795E+01   0.28605E+01   0.12701E+02   0.79472E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.2971750801E+02   -0.9229247966E-05    0.0000000000E+00


              3   E=       -2.23668 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.15287E+01   0.89275E+00   0.81512E+00   0.10000E+01   0.15146E+01   0.26919E+01   0.12245E+02   0.81544E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4415888837E-04   -0.4855951071E-11   -0.4501659847E-10


 ***TOTAL****    0.2352726866E+01    0.2339965820E+01   -0.6652364655E-10
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  N H FOR NON- SPIN



              1   E=      -15.18379 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   0.88786E+02   0.65985E+01   0.10000E+01   0.23122E+00   0.72361E-01   0.13806E-01   0.51293E-02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1196570396E+04   -0.3695448214E-03    0.0000000000E+00


              2   E=       -1.98857 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   0.48119E+01   0.10742E+01   0.10000E+01   0.13270E+01   0.20875E+01   0.76809E+01   0.43473E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5859890469E+02   -0.1829956516E-04    0.0000000000E+00


              3   E=       -1.55827 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.30408E+01   0.13119E+01   0.95146E+00   0.10000E+01   0.13824E+01   0.23505E+01   0.10716E+02   0.77016E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1766657613E-03   -0.1946708777E-10   -0.1805546583E-09


 ***TOTAL****    0.2353423859E+01    0.2339965820E+01   -0.7790285543E-09
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  B H FOR NON- SPIN



              1   E=       -9.15358 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   0.43923E+02   0.46278E+01   0.10000E+01   0.33126E+00   0.14907E+00   0.59229E-01   0.46024E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4226113169E+03   -0.1302136542E-03    0.0000000000E+00


              2   E=       -2.71784 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   0.35188E+01   0.92317E+00   0.10000E+01   0.15430E+01   0.27298E+01   0.11534E+02   0.68405E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.3174683272E+02   -0.9859492169E-05    0.0000000000E+00


              3   E=       -2.49174 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.16779E+01   0.95369E+00   0.84326E+00   0.10000E+01   0.14637E+01   0.25150E+01   0.10696E+02   0.66502E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4973752152E-04   -0.5469409223E-11   -0.5070360154E-10


 ***TOTAL****    0.2352719807E+01    0.2339965820E+01   -0.5932729647E-10
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  N H FOR NON- SPIN



              1   E=      -14.46368 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   0.88773E+02   0.65978E+01   0.10000E+01   0.23126E+00   0.72391E-01   0.13824E-01   0.51445E-02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1196370551E+04   -0.3694831014E-03    0.0000000000E+00


              2   E=       -1.35745 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   0.43215E+01   0.10165E+01   0.10000E+01   0.14034E+01   0.23542E+01   0.10086E+02   0.68259E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5216049785E+02   -0.1628894010E-04    0.0000000000E+00


              3   E=       -0.94153 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.24816E+01   0.11163E+01   0.86753E+00   0.10000E+01   0.15395E+01   0.29427E+01   0.17311E+02   0.16512E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1407223178E-03   -0.1550641741E-10   -0.1438199604E-09


 ***TOTAL****    0.2353423192E+01    0.2339965820E+01   -0.7783465751E-09
     ADD WELL POTENTIAL         0.20000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  N H FOR NON- SPIN



              1   E=      -14.23507 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   0.88772E+02   0.65978E+01   0.10000E+01   0.23126E+00   0.72392E-01   0.13825E-01   0.51457E-02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1196338914E+04   -0.3694733304E-03    0.0000000000E+00


              2   E=       -1.14852 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   0.41794E+01   0.99888E+00   0.10000E+01   0.14300E+01   0.24532E+01   0.11112E+02   0.80554E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5031311972E+02   -0.1571203020E-04    0.0000000000E+00


              3   E=       -0.73922 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.23077E+01   0.10527E+01   0.83837E+00   0.10000E+01   0.16042E+01   0.32120E+01   0.21012E+02   0.22702E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1299092828E-03   -0.1431491084E-10   -0.1327688941E-09


 ***TOTAL****    0.2353414012E+01    0.2339965820E+01   -0.7689645750E-09
1

          AT THE BEGINING OF FOCKM




          AT THE END OF FOCKM








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


      TOTAL POPULATION FOR   4TH ITERATION
    M   LO KIDO       SHOKICHI         SHUCHI
    1    1  100        2.00033        2.00033        2.00033
    2    1  200        0.60207        0.60207        0.60207
    3    1  210        1.47776        1.47775        1.47775
    4    2  100        2.00002        8.00008        2.00002
    5    2  200        1.59525        6.38101        1.59525
    6    2  210        4.31464       17.25860        4.31465
    7    3  100        2.00080       24.00964        2.00080
    8    3  200        0.40945        4.91337        0.40945
    9    3  210        1.17008       14.04092        1.17008
   10    4  100        1.99997       23.99967        1.99997
   11    4  200        1.81804       21.81647        1.81804
   12    4  210        5.41195       64.94342        5.41195
   13    5  100        1.99996       23.99951        1.99996
   14    5  200        1.92134       23.05613        1.92134
   15    5  210        5.79175       69.50104        5.79175
     TOLM =   0.100000E-05


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   1  RHO,RH,D,RHO,RH,DD = 0.664534E+02 0.664534E+02 0.717748E-05 0.594333E-09 0.594273E-09 0.101408E-03


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   2  RHO,RH,D,RHO,RH,DD = 0.195681E+03 0.195681E+03 0.235164E-04 0.720151E-09 0.720216E-09 0.900852E-04


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   3  RHO,RH,D,RHO,RH,DD = 0.608506E+02 0.608506E+02 0.658643E-05 0.980708E-09 0.980663E-09 0.458972E-04


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   4  RHO,RH,D,RHO,RH,DD = 0.196116E+03 0.196116E+03 0.193844E-04 0.755732E-09 0.755754E-09 0.300028E-04


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   5  RHO,RH,D,RHO,RH,DD = 0.195511E+03 0.195511E+03 0.332701E-04 0.896580E-09 0.896592E-09 0.142903E-04



          *** M.O. EIGENVALUE 

                            (RY)         (HR)         (EV)

    1    1               -25.96173    -12.98086   -353.17113   2.00000
    2    2               -25.96171    -12.98086   -353.17096   2.00000
    3    3               -25.96168    -12.98084   -353.17054   2.00000
    4    4               -25.96166    -12.98083   -353.17019   2.00000
    5    5               -25.96159    -12.98080   -353.16929   2.00000
    6    6               -25.96159    -12.98079   -353.16925   2.00000
    7    7               -25.96157    -12.98078   -353.16897   2.00000
    8    8               -25.96156    -12.98078   -353.16888   2.00000
    9    9               -25.96151    -12.98075   -353.16813   2.00000
   10   10               -25.96149    -12.98075   -353.16796   2.00000
   11   11               -25.96148    -12.98074   -353.16774   2.00000
   12   12               -25.96143    -12.98071   -353.16704   2.00000
   13   13               -25.79741    -12.89871   -350.93590   2.00000
   14   14               -25.79727    -12.89863   -350.93388   2.00000
   15   15               -25.79719    -12.89859   -350.93282   2.00000
   16   16               -25.79710    -12.89855   -350.93160   2.00000
   17   17               -25.79707    -12.89853   -350.93119   2.00000
   18   18               -25.79695    -12.89847   -350.92952   2.00000
   19   19               -25.79691    -12.89846   -350.92909   2.00000
   20   20               -25.79682    -12.89841   -350.92784   2.00000
   21   21               -25.79678    -12.89839   -350.92731   2.00000
   22   22               -25.79677    -12.89839   -350.92714   2.00000
   23   23               -25.79676    -12.89838   -350.92707   2.00000
   24   24               -25.79673    -12.89837   -350.92664   2.00000
   25   25               -25.76945    -12.88472   -350.55546   2.00000
   26   26               -25.76941    -12.88470   -350.55490   2.00000
   27   27               -25.76939    -12.88469   -350.55465   2.00000
   28   28               -25.76936    -12.88468   -350.55427   2.00000
   29   29               -10.94408     -5.47204   -148.87818   2.00000
   30   30               -10.94401     -5.47200   -148.87714   2.00000
   31   31               -10.94395     -5.47198   -148.87640   2.00000
   32   32               -10.94389     -5.47194   -148.87550   2.00000
   33   33               -10.94387     -5.47194   -148.87530   2.00000
   34   34               -10.94383     -5.47191   -148.87472   2.00000
   35   35               -10.94383     -5.47191   -148.87466   2.00000
   36   36               -10.94382     -5.47191   -148.87460   2.00000
   37   37               -10.94382     -5.47191   -148.87459   2.00000
   38   38               -10.94380     -5.47190   -148.87432   2.00000
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   50   50                 0.06408      0.03204      0.87170   2.00000
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   57   57                 0.13956      0.06978      1.89853   2.00000
   58   58                 0.15598      0.07799      2.12184   2.00000
   59   59                 0.15970      0.07985      2.17247   2.00000
   60   60                 0.23338      0.11669      3.17475   2.00000
   61   61                 0.23708      0.11854      3.22509   2.00000
   62   62                 0.23886      0.11943      3.24935   2.00000
   63   63                 0.27494      0.13747      3.74009   2.00000
   64   64                 0.27868      0.13934      3.79107   2.00000
   65   65                 0.28145      0.14073      3.82877   2.00000
   66   66                 0.28251      0.14125      3.84310   2.00000
   67   67                 0.36975      0.18488      5.02991   2.00000
   68   68                 0.37048      0.18524      5.03985   2.00000
   69   69                 0.37109      0.18555      5.04816   2.00000
   70   70                 0.59993      0.29996      8.16113   2.00000
   71   71                 0.61633      0.30817      8.38432   2.00000
   72   72                 0.62101      0.31050      8.44791   2.00000
   73   73                 0.62402      0.31201      8.48882   2.00000
   74   74                 0.62640      0.31320      8.52130   2.00000
   75   75                 0.62749      0.31374      8.53606   2.00000
   76   76                 0.63764      0.31882      8.67415   2.00000
   77   77                 0.64183      0.32092      8.73122   2.00000
   78   78                 0.64660      0.32330      8.79607   2.00000
   79   79                 0.64690      0.32345      8.80010   2.00000
   80   80                 0.65520      0.32760      8.91305   2.00000
   81   81                 0.65866      0.32933      8.96007   2.00000
   82   82                 0.75048      0.37524     10.20915   2.00000
   83   83                 0.77770      0.38885     10.57941   2.00000
   84   84                 0.77885      0.38942     10.59510   2.00000
   85   85                 0.77934      0.38967     10.60176   2.00000
   86   86                 0.81820      0.40910     11.13034   2.00000
   87   87                 0.81903      0.40952     11.14171   2.00000
   88   88                 0.82224      0.41112     11.18537   2.00000
   89   89                 0.82603      0.41302     11.23695   2.00000
   90   90                 0.83242      0.41621     11.32389   2.00000
   91   91                 0.83345      0.41673     11.33787   2.00000
   92   92                 0.84146      0.42073     11.44684   2.00000
   93   93                 0.84241      0.42120     11.45969   2.00000
   94   94                 0.84437      0.42218     11.48637   2.00000
   95   95                 0.85988      0.42994     11.69747   2.00000
   96   96                 0.86271      0.43136     11.73590   2.00000
   97   97                 0.87784      0.43892     11.94169   2.00000
   98   98                 0.87881      0.43941     11.95493   2.00000
   99   99                 0.88109      0.44054     11.98591   2.00000
  100  100                 0.93944      0.46972     12.77969   2.00000
  101  101                 0.94674      0.47337     12.87898   2.00000
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  103  103                 0.96081      0.48041     13.07044   2.00000
  104  104                 0.96150      0.48075     13.07977   2.00000
  105  105                 0.96843      0.48421     13.17402   2.00000
  106  106                 0.97055      0.48528     13.20297   2.00000
  107  107                 0.97653      0.48827     13.28428   2.00000
  108  108                 0.97953      0.48977     13.32509   2.00000
  109  109                 0.98019      0.49010     13.33405   2.00000
  110  110                 0.98142      0.49071     13.35084   2.00000
  111  111                 0.98480      0.49240     13.39672   2.00000
  112  112                 0.98637      0.49318     13.41811   2.00000
  113  113                 0.99624      0.49812     13.55232   2.00000
  114  114                 1.00069      0.50034     13.61287   2.00000
  115  115                 1.00530      0.50265     13.67564   2.00000
  116  116                 1.03927      0.51964     14.13778   2.00000
  117  117                 1.04379      0.52189     14.19920   2.00000
  118  118                 1.07116      0.53558     14.57153   2.00000
  119  119                 1.07359      0.53679     14.60460   2.00000
  120  120                 1.07717      0.53858     14.65327   2.00000
  121  121                 1.08333      0.54166     14.73706   2.00000
  122  122                 1.08609      0.54304     14.77462   2.00000
  123  123                 1.09473      0.54736     14.89218   2.00000
  124  124                 1.10798      0.55399     15.07249   2.00000
  125  125                 1.11601      0.55801     15.18169   2.00000
  126  126                 1.11803      0.55902     15.20918   2.00000
  127  127                 1.11983      0.55992     15.23365   2.00000
  128  128                 1.14497      0.57248     15.57560   2.00000
  129  129                 1.14836      0.57418     15.62180   2.00000
  130  130                 1.14924      0.57462     15.63372   2.00000
  131  131                 1.18358      0.59179     16.10093   2.00000
  132  132                 1.18495      0.59247     16.11946   2.00000
  133  133                 1.18602      0.59301     16.13407   2.00000
  134  134                 1.18713      0.59356     16.14911   2.00000
  135  135                 1.18845      0.59423     16.16715   2.00000
  136  136                 1.19065      0.59532     16.19701   2.00000
  137  137                 1.23063      0.61531     16.74089   2.00000
  138  138                 1.23187      0.61594     16.75778   2.00000
  139  139                 1.24163      0.62081     16.89052   2.00000
  140  140                 1.24316      0.62158     16.91137   2.00000
  141  141                 1.24371      0.62186     16.91891   2.00000
  142  142                 1.24458      0.62229     16.93074   2.00000
  143  143                 1.28582      0.64291     17.49163   2.00000
  144  144                 1.28815      0.64408     17.52341   2.00000
  145  145                 1.29020      0.64510     17.55131   2.00000
  146  146                 1.31279      0.65640     17.85861   2.00000
  147  147                 1.31464      0.65732     17.88377   2.00000
  148  148                 1.31789      0.65894     17.92792   2.00000
  149  149                 1.31926      0.65963     17.94656   2.00000
  150  150                 1.32147      0.66074     17.97667   2.00000
  151  151                 1.37714      0.68857     18.73394   2.00000
  152  152                 1.37830      0.68915     18.74977   2.00000
  153  153                 1.37853      0.68926     18.75284   2.00000
  154  154                 2.40637      1.20318     32.73512   0.00000
  155  155                 2.40910      1.20455     32.77225   0.00000
  156  156                 2.40983      1.20492     32.78222   0.00000
  157  157                 2.41689      1.20845     32.87825   0.00000
  158  158                 2.41709      1.20855     32.88101   0.00000
  159  159                 2.42457      1.21229     32.98277   0.00000
  160  160                 2.44358      1.22179     33.24129   0.00000
  161  161                 2.44577      1.22288     33.27106   0.00000
  162  162                 2.44641      1.22320     33.27975   0.00000
  163  163                 2.51476      1.25738     34.20966   0.00000
  164  164                 2.51543      1.25771     34.21867   0.00000
  165  165                 2.51626      1.25813     34.22998   0.00000
  166  166                 2.52774      1.26387     34.38623   0.00000
  167  167                 2.53028      1.26514     34.42070   0.00000
  168  168                 2.53299      1.26649     34.45759   0.00000
  169  169                 2.53475      1.26738     34.48161   0.00000
  170  170                 2.53521      1.26761     34.48783   0.00000
  171  171                 2.54062      1.27031     34.56137   0.00000
  172  172                 2.54111      1.27055     34.56805   0.00000
  173  173                 2.54243      1.27122     34.58606   0.00000
  174  174                 2.59805      1.29903     35.34269   0.00000
  175  175                 2.59973      1.29986     35.36549   0.00000
  176  176                 2.60174      1.30087     35.39278   0.00000
  177  177                 2.60788      1.30394     35.47632   0.00000
  178  178                 2.60914      1.30457     35.49357   0.00000
  179  179                 2.61013      1.30507     35.50702   0.00000
  180  180                 2.61528      1.30764     35.57709   0.00000
  181  181                 2.61667      1.30833     35.59592   0.00000
  182  182                 2.61708      1.30854     35.60155   0.00000
  183  183                 2.62583      1.31291     35.72055   0.00000
  184  184                 2.62741      1.31370     35.74204   0.00000
  185  185                 2.63509      1.31755     35.84654   0.00000
  186  186                 2.66003      1.33002     36.18583   0.00000
  187  187                 2.66588      1.33294     36.26536   0.00000
  188  188                 2.66843      1.33421     36.30002   0.00000
  189  189                 2.66935      1.33467     36.31256   0.00000
  190  190                 2.68113      1.34056     36.47278   0.00000
  191  191                 2.68204      1.34102     36.48514   0.00000
  192  192                 2.68445      1.34222     36.51798   0.00000
  193  193                 2.69395      1.34698     36.64727   0.00000
  194  194                 2.78124      1.39062     37.83467   0.00000
  195  195                 2.78239      1.39119     37.85026   0.00000
  196  196                 2.78368      1.39184     37.86785   0.00000
  197  197                 2.78400      1.39200     37.87216   0.00000
  198  198                 2.78556      1.39278     37.89344   0.00000
  199  199                 2.78577      1.39289     37.89632   0.00000
  200  200                 2.79427      1.39714     38.01197   0.00000
  201  201                 2.79565      1.39782     38.03070   0.00000
  202  202                 2.84547      1.42274     38.70847   0.00000
  203  203                 2.86536      1.43268     38.97896   0.00000
  204  204                 2.86590      1.43295     38.98635   0.00000
  205  205                 2.86838      1.43419     39.02003   0.00000
1


     *** D-V SCAT ITERATION START 
     IEND,ICYCLE,LITERN =    0    6    1
