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 =     54000       NCYCLE = 10


           MOLECULE CONTAINS  27 ATOMS CONSIST OF   4 DIFFERENT ATOMS
          CLUSTER CONSIST OF  27 AND   4 DIFFERENT ATOMS
           NO OF CORE USED IS   24


              1 ATOMS OF  NA               6 ATOMS OF  CL              12 ATOMS OF  NA               8 ATOMS OF  CL 


              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 =  2
              7 TH  ATOM   ND =  2              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 =  3
             19 TH  ATOM   ND =  3             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


          FOLLOWING ATOMS USED FOR M.O. CALCULATION


           NA HFS ATOM CALC.                      

              1  300 MESH POINTS,    6 CORES USED

          ATOM NO. = 11.0 XALPHA =   0.70000MESH INCREMENT IN LOG SCALE =   0.03125


           CL HFS ATOM CALC.                      

              2  300 MESH POINTS,    6 CORES USED

          ATOM NO. = 17.0 XALPHA =   0.70000MESH INCREMENT IN LOG SCALE =   0.03125


           NA HFS ATOM CALC.                      

              3  300 MESH POINTS,    6 CORES USED

          ATOM NO. = 11.0 XALPHA =   0.70000MESH INCREMENT IN LOG SCALE =   0.03125


           CL HFS ATOM CALC.                      

              4  300 MESH POINTS,    6 CORES USED

          ATOM NO. = 17.0 XALPHA =   0.70000MESH INCREMENT IN LOG SCALE =   0.03125


          FOLLOWING CORES USED

              1    LOCOR =  1    NNLZ = 100    NO.OF ELECTRONS =   2.00001
              2    LOCOR =  1    NNLZ = 200    NO.OF ELECTRONS =   1.99980
              3    LOCOR =  1    NNLZ = 210    NO.OF ELECTRONS =   5.99742
              4    LOCOR =  1    NNLZ = 300    NO.OF ELECTRONS =   0.21792
              5    LOCOR =  1    NNLZ = 310    NO.OF ELECTRONS =   0.34642
              6    LOCOR =  1    NNLZ = 320    NO.OF ELECTRONS =   0.24246
              7    LOCOR =  2    NNLZ = 100    NO.OF ELECTRONS =   2.00000
              8    LOCOR =  2    NNLZ = 200    NO.OF ELECTRONS =   2.00002
              9    LOCOR =  2    NNLZ = 210    NO.OF ELECTRONS =   6.00004
             10    LOCOR =  2    NNLZ = 300    NO.OF ELECTRONS =   1.93011
             11    LOCOR =  2    NNLZ = 310    NO.OF ELECTRONS =   5.38935
             12    LOCOR =  2    NNLZ = 320    NO.OF ELECTRONS =   0.01782
             13    LOCOR =  3    NNLZ = 100    NO.OF ELECTRONS =   2.00001
             14    LOCOR =  3    NNLZ = 200    NO.OF ELECTRONS =   1.99992
             15    LOCOR =  3    NNLZ = 210    NO.OF ELECTRONS =   5.99836
             16    LOCOR =  3    NNLZ = 300    NO.OF ELECTRONS =   0.18319
             17    LOCOR =  3    NNLZ = 310    NO.OF ELECTRONS =   0.25325
             18    LOCOR =  3    NNLZ = 320    NO.OF ELECTRONS =   0.16386
             19    LOCOR =  4    NNLZ = 100    NO.OF ELECTRONS =   2.00000
             20    LOCOR =  4    NNLZ = 200    NO.OF ELECTRONS =   2.00000
             21    LOCOR =  4    NNLZ = 210    NO.OF ELECTRONS =   6.00003
             22    LOCOR =  4    NNLZ = 300    NO.OF ELECTRONS =   1.95624
             23    LOCOR =  4    NNLZ = 310    NO.OF ELECTRONS =   5.53530
             24    LOCOR =  4    NNLZ = 320    NO.OF ELECTRONS =   0.00705


           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 =  378 NO. OF ATOMI C ORBITALS =  378 AND MM =  378



 NO. OF  SYMMETRY BLOCKS USED =    1
1THE NUMBER OF ATOMIC ORBITALS =  378


  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                                              NA  USE POTENTIAL
+                                             0.03463      1.00000      2.50000                            AND WAVE FUNCTIONS
      5.32922      0.00000      0.00000                                              CL  USE POTENTIAL
+                                             0.07390      1.00000      2.50000                            AND WAVE FUNCTIONS
      0.00000      5.32922      0.00000                                              CL  USE POTENTIAL
+                                             0.11317      1.00000      2.50000                            AND WAVE FUNCTIONS
      0.00000      0.00000      5.32922                                              CL  USE POTENTIAL
+                                             0.15244      1.00000      2.50000                            AND WAVE FUNCTIONS
      0.00000      0.00000     -5.32922                                              CL  USE POTENTIAL
+                                             0.19171      1.00000      2.50000                            AND WAVE FUNCTIONS
      0.00000     -5.32922      0.00000                                              CL  USE POTENTIAL
+                                             0.23098      1.00000      2.50000                            AND WAVE FUNCTIONS
     -5.32922      0.00000      0.00000                                              CL  USE POTENTIAL
+                                             0.27025      1.00000      2.50000                            AND WAVE FUNCTIONS
      0.00000      5.32922      5.32922                                              NA  USE POTENTIAL
+                                             0.30488      1.00000      2.50000                            AND WAVE FUNCTIONS
      5.32922      0.00000      5.32922                                              NA  USE POTENTIAL
+                                             0.33952      1.00000      2.50000                            AND WAVE FUNCTIONS
      5.32922      5.32922      0.00000                                              NA  USE POTENTIAL
+                                             0.37415      1.00000      2.50000                            AND WAVE FUNCTIONS
      0.00000      5.32922     -5.32922                                              NA  USE POTENTIAL
+                                             0.40878      1.00000      2.50000                            AND WAVE FUNCTIONS
      5.32922      0.00000     -5.32922                                              NA  USE POTENTIAL
+                                             0.44341      1.00000      2.50000                            AND WAVE FUNCTIONS
      0.00000     -5.32922      5.32922                                              NA  USE POTENTIAL
+                                             0.47805      1.00000      2.50000                            AND WAVE FUNCTIONS
      5.32922     -5.32922      0.00000                                              NA  USE POTENTIAL
+                                             0.51268      1.00000      2.50000                            AND WAVE FUNCTIONS
     -5.32922      0.00000      5.32922                                              NA  USE POTENTIAL
+                                             0.54731      1.00000      2.50000                            AND WAVE FUNCTIONS
     -5.32922      5.32922      0.00000                                              NA  USE POTENTIAL
+                                             0.58194      1.00000      2.50000                            AND WAVE FUNCTIONS
      0.00000     -5.32922     -5.32922                                              NA  USE POTENTIAL
+                                             0.61658      1.00000      2.50000                            AND WAVE FUNCTIONS
     -5.32922      0.00000     -5.32922                                              NA  USE POTENTIAL
+                                             0.65121      1.00000      2.50000                            AND WAVE FUNCTIONS
     -5.32922     -5.32922      0.00000                                              NA  USE POTENTIAL
+                                             0.68584      1.00000      2.50000                            AND WAVE FUNCTIONS
      5.32922      5.32922      5.32922                                              CL  USE POTENTIAL
+                                             0.72511      1.00000      2.50000                            AND WAVE FUNCTIONS
      5.32922      5.32922     -5.32922                                              CL  USE POTENTIAL
+                                             0.76438      1.00000      2.50000                            AND WAVE FUNCTIONS
      5.32922     -5.32922      5.32922                                              CL  USE POTENTIAL
+                                             0.80365      1.00000      2.50000                            AND WAVE FUNCTIONS
     -5.32922      5.32922      5.32922                                              CL  USE POTENTIAL
+                                             0.84292      1.00000      2.50000                            AND WAVE FUNCTIONS
      5.32922     -5.32922     -5.32922                                              CL  USE POTENTIAL
+                                             0.88219      1.00000      2.50000                            AND WAVE FUNCTIONS
     -5.32922      5.32922     -5.32922                                              CL  USE POTENTIAL
+                                             0.92146      1.00000      2.50000                            AND WAVE FUNCTIONS
     -5.32922     -5.32922      5.32922                                              CL  USE POTENTIAL
+                                             0.96073      1.00000      2.50000                            AND WAVE FUNCTIONS
     -5.32922     -5.32922     -5.32922                                              CL  USE POTENTIAL
+                                             1.00000      1.00000      2.50000                            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=   1.00000
              2     0.50000   0.00000   0.00000  (  2)     CHARGE=  -1.00000
              3     0.00000   0.50000   0.00000  (  2)     CHARGE=  -1.00000
              4     0.00000   0.00000   0.50000  (  2)     CHARGE=  -1.00000
              5     0.00000   0.50000   0.50000  (  1)     CHARGE=   1.00000
              6     0.50000   0.00000   0.50000  (  1)     CHARGE=   1.00000
              7     0.50000   0.50000   0.00000  (  1)     CHARGE=   1.00000
              8     0.50000   0.50000   0.50000  (  2)     CHARGE=  -1.00000

     LATTICE CONST. =  10.65844  10.65844  10.65844
     ORIGIN OF LATTICE =   0.00000   0.00000   3.00000
     LIMIT OF LATTICE =   3.00000   3.00000   3.10000

     LATTICE IS EXPANDED TO    3    3    3 UNIT VECTORS

     No.of Lattice Sites =      2179
     No.of Deleted Sites on Cluster Atom Sites =        18

     No.of Sites on Lattice Plain  =       572
     No.of Sites on Lattice Edge   =        52
     No.of Sites on Lattice Corner =         0

  Cluster Sites Only

     Total Charge   =   0.00000
     q/r            =  -0.58599
     Dipole      Dx =    0.00000E+00  Dy =    0.00000E+00  Dz =    0.28201E+01
                 Total =    0.28201E+01
     Quadropole  Qxx=    0.18440E-14  Qyy=    0.18440E-14  Qzz=   -0.79530E+01
                 Qxy=    0.67654E-16  Qyz=   -0.67654E-16  Qzx=   -0.67654E-16
                 Total =   -0.79530E+01

  Madelung Sites + Cluster Atom Sites

     Total Charge   =   0.00000
     q/r            =  -0.59616
     Dipole      Dx =    0.95923E-13  Dy =   -0.17764E-13  Dz =   -0.31077E-11
                 Total =   -0.30296E-11
     Quadropole  Qxx=    0.62476E-10  Qyy=   -0.40979E-10  Qzz=    0.28753E-09
                 Qxy=   -0.28148E-12  Qyz=   -0.71772E-12  Qzx=   -0.23093E-11
                 Total =    0.30572E-09

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 CALC. END 
1


     *** D-V SCAT ITERATION START 
     IEND,ICYCLE,LITERN =    0   10    0
NSCF,NSCC,MFIX,MFLZWELLSCCS        
 NMAX,PHM,TOLE,DEL,SHIKII =     54000 0.35177E+00 0.10000E-06 0.10000E-06 0.10000E-08
JPRT,IWRE,NDWAV,NDVR=    0    0    0    0
     ADD WELL POTENTIAL         0.25000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  NA  FOR NON- SPIN



              1   E=      -39.71094 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   0.22619E+03   0.10560E+02   0.10000E+01   0.14375E+00   0.27846E-01   0.20147E-02   0.28080E-03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4766449715E+04   -0.1478941388E-02    0.0000000000E+00


              2   E=       -3.97732 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   0.14453E+02   0.18525E+01   0.10000E+01   0.79179E+00   0.76044E+00   0.11390E+01   0.29700E+01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.2957512417E+03   -0.9059587783E-04    0.0000000000E+00


              3   E=       -2.97307 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.17472E+02   0.42362E+01   0.16983E+01   0.10000E+01   0.80730E+00   0.84960E+00   0.17704E+01   0.68923E+01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.2920862764E-02   -0.3195471744E-09   -0.2958770134E-08


              4   E=       -1.78333 HR      (  300)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.20104E+01   0.56911E+00   0.10000E+01   0.23933E+01   0.63911E+01   0.57018E+02   0.66112E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.3941506738E+02   -0.1207380435E-04    0.0000000000E+00


              5   E=       -1.57239 HR      (  310)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.28961E+01   0.75410E+00   0.55623E+00   0.10000E+01   0.25253E+01   0.72180E+01   0.73972E+02   0.98560E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5153153508E-03   -0.5637634411E-10   -0.5220031862E-09


              6   E=       -1.34140 HR      (  320)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.12072E+00   0.20246E+00   0.41801E+00   0.10000E+01   0.26846E+01   0.79414E+01   0.89234E+02   0.13444E+04


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1279067222E-10   -0.7255735970E-18   -0.5771608158E-17


 ***TOTAL****    0.3101226388E-11   -0.1759225743E-18   -0.1399384114E-17
     ADD WELL POTENTIAL         0.25000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  CL  FOR NON- SPIN



              1   E=     -102.13347 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   0.55182E+03   0.16517E+02   0.10000E+01   0.91597E-01   0.11274E-01   0.32686E-03   0.18111E-04


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1774172810E+05   -0.5543612278E-02    0.0000000000E+00


              2   E=      -10.82473 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   0.44481E+02   0.32751E+01   0.10000E+01   0.44794E+00   0.23846E+00   0.10264E+00   0.72188E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1438201389E+04   -0.4405564508E-03    0.0000000000E+00


              3   E=       -8.67422 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.10100E+03   0.14290E+02   0.31964E+01   0.10000E+01   0.40825E+00   0.20783E+00   0.92455E-01   0.73653E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4429854057E-01   -0.4846332955E-08   -0.4487345329E-07


              4   E=       -2.43876 HR      (  300)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.49076E+01   0.89747E+00   0.10000E+01   0.15297E+01   0.26902E+01   0.11489E+02   0.70831E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1502344579E+03   -0.4602050870E-04    0.0000000000E+00


              5   E=       -1.99527 HR      (  310)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.80857E+01   0.13762E+01   0.77999E+00   0.10000E+01   0.17115E+01   0.33873E+01   0.18425E+02   0.14397E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.3834916371E-02   -0.4195461374E-09   -0.3884686457E-08


              6   E=       -1.38242 HR      (  320)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.40987E+00   0.40245E+00   0.55953E+00   0.10000E+01   0.21486E+01   0.53167E+01   0.45114E+02   0.54292E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5997094334E-09   -0.3401958264E-16   -0.2706103164E-15


 ***TOTAL****    0.1068682210E-10   -0.6062289626E-18   -0.4822275839E-17
     ADD WELL POTENTIAL         0.25000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  NA  FOR NON- SPIN



              1   E=      -39.79525 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   0.22619E+03   0.10560E+02   0.10000E+01   0.14375E+00   0.27846E-01   0.20146E-02   0.28079E-03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4766482320E+04   -0.1478951506E-02    0.0000000000E+00


              2   E=       -4.06013 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   0.14465E+02   0.18535E+01   0.10000E+01   0.79122E+00   0.75903E+00   0.11324E+01   0.29339E+01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.2960057845E+03   -0.9067385056E-04    0.0000000000E+00


              3   E=       -3.05546 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.17509E+02   0.42441E+01   0.17004E+01   0.10000E+01   0.80549E+00   0.84478E+00   0.17419E+01   0.66883E+01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.2927500901E-02   -0.3202733975E-09   -0.2965494421E-08


              4   E=       -1.84510 HR      (  300)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.20545E+01   0.57465E+00   0.10000E+01   0.23755E+01   0.62988E+01   0.55370E+02   0.63183E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4033774022E+02   -0.1235644173E-04    0.0000000000E+00


              5   E=       -1.63206 HR      (  310)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.29545E+01   0.76730E+00   0.56163E+00   0.10000E+01   0.25038E+01   0.70978E+01   0.71509E+02   0.93546E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5263317091E-03   -0.5758155176E-10   -0.5331625163E-09


              6   E=       -1.39972 HR      (  320)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.12521E+00   0.20727E+00   0.42279E+00   0.10000E+01   0.26552E+01   0.77695E+01   0.85385E+02   0.12567E+04


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1371631379E-10   -0.7780822586E-18   -0.6189290693E-17


 ***TOTAL****    0.2247555177E-11   -0.1274965589E-18   -0.1014177173E-17
     ADD WELL POTENTIAL         0.25000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  CL  FOR NON- SPIN



              1   E=     -102.04776 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   0.55182E+03   0.16517E+02   0.10000E+01   0.91597E-01   0.11274E-01   0.32687E-03   0.18112E-04


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1774166550E+05   -0.5543592717E-02    0.0000000000E+00


              2   E=      -10.74116 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   0.44475E+02   0.32749E+01   0.10000E+01   0.44797E+00   0.23850E+00   0.10268E+00   0.72255E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1437983109E+04   -0.4404895862E-03    0.0000000000E+00


              3   E=       -8.59041 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.10098E+03   0.14287E+02   0.31961E+01   0.10000E+01   0.40830E+00   0.20789E+00   0.92527E-01   0.73768E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4428816243E-01   -0.4845197569E-08   -0.4486294045E-07


              4   E=       -2.36576 HR      (  300)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.48568E+01   0.89302E+00   0.10000E+01   0.15370E+01   0.27174E+01   0.11751E+02   0.73507E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1485875459E+03   -0.4551601906E-04    0.0000000000E+00


              5   E=       -1.92511 HR      (  310)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.79369E+01   0.13547E+01   0.77382E+00   0.10000E+01   0.17244E+01   0.34404E+01   0.19048E+02   0.15175E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.3762643394E-02   -0.4116393552E-09   -0.3811475511E-08


              6   E=       -1.31905 HR      (  320)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.39323E+00   0.39085E+00   0.55125E+00   0.10000E+01   0.21806E+01   0.54750E+01   0.47835E+02   0.59351E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5670813653E-09   -0.3216869753E-16   -0.2558873667E-15


 ***TOTAL****    0.3997923626E-11   -0.2267893176E-18   -0.1804005936E-17
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        2.00001        2.00001        2.00001
    2    1  200        1.99980        1.99980        1.99980
    3    1  210        5.99742        5.99742        5.99742
    4    1  300        0.21792        0.21792        0.21792
    5    1  310        0.34642        0.34644        0.34644
    6    1  320        0.24246        0.24248        0.24248
    7    2  100        2.00000       12.00001        2.00000
    8    2  200        2.00002       12.00011        2.00002
    9    2  210        6.00004       36.00024        6.00004
   10    2  300        1.93011       11.58062        1.93010
   11    2  310        5.38935       32.33599        5.38933
   12    2  320        0.01782        0.10691        0.01782
   13    3  100        2.00001       24.00008        2.00001
   14    3  200        1.99992       23.99907        1.99992
   15    3  210        5.99836       71.98028        5.99836
   16    3  300        0.18319        2.19832        0.18319
   17    3  310        0.25325        3.03909        0.25326
   18    3  320        0.16386        1.96638        0.16387
   19    4  100        2.00000       16.00002        2.00000
   20    4  200        2.00000       16.00003        2.00000
   21    4  210        6.00003       48.00024        6.00003
   22    4  300        1.95624       15.64989        1.95624
   23    4  310        5.53530       44.28227        5.53528
   24    4  320        0.00705        0.05638        0.00705



     M,D,TOLM =   24   0.799670-308   0.100000E-05


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   1  RHO,RH,D,RHO,RH,DD = 0.765633E+03 0.765634E+03 0.268035E-03 0.894954E-09 0.895286E-09 0.370880E-03


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   2  RHO,RH,D,RHO,RH,DD = 0.301923E+04 0.301923E+04 0.949308E-03 0.486154E-09 0.486005E-09 0.305803E-03


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   3  RHO,RH,D,RHO,RH,DD = 0.634372E+03 0.634373E+03 0.310282E-03 0.461436E-09 0.461541E-09 0.227499E-03


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   4  RHO,RH,D,RHO,RH,DD = 0.301354E+04 0.301354E+04 0.132995E-02 0.557317E-09 0.557220E-09 0.174190E-03



          *** M.O. EIGENVALUE 

                            (RY)         (HR)         (EV)

    1    1              -200.34421   -100.17211  -2725.38848   2.00000
    2    2              -200.34265   -100.17132  -2725.36719   2.00000
    3    3              -200.33243   -100.16621  -2725.22819   2.00000
    4    4              -200.32836   -100.16418  -2725.17289   2.00000
    5    5              -200.32410   -100.16205  -2725.11497   2.00000
    6    6              -200.32334   -100.16167  -2725.10453   2.00000
    7    7              -200.31889   -100.15945  -2725.04403   2.00000
    8    8              -200.31880   -100.15940  -2725.04287   2.00000
    9    9              -200.31815   -100.15908  -2725.03400   2.00000
   10   10              -200.28220   -100.14110  -2724.54495   2.00000
   11   11              -200.14890   -100.07445  -2722.73151   2.00000
   12   12              -200.14117   -100.07059  -2722.62643   2.00000
   13   13              -200.12697   -100.06348  -2722.43320   2.00000
   14   14              -200.12635   -100.06318  -2722.42484   2.00000
   15   15               -75.14992    -37.57496  -1022.30426   2.00000
   16   16               -75.14873    -37.57437  -1022.28803   2.00000
   17   17               -75.14862    -37.57431  -1022.28653   2.00000
   18   18               -75.14849    -37.57425  -1022.28479   2.00000
   19   19               -75.13578    -37.56789  -1022.11180   2.00000
   20   20               -75.13409    -37.56705  -1022.08891   2.00000
   21   21               -75.13362    -37.56681  -1022.08248   2.00000
   22   22               -75.13321    -37.56660  -1022.07686   2.00000
   23   23               -75.07233    -37.53617  -1021.24870   2.00000
   24   24               -75.07182    -37.53591  -1021.24180   2.00000
   25   25               -75.07148    -37.53574  -1021.23708   2.00000
   26   26               -75.07101    -37.53550  -1021.23073   2.00000
   27   27               -75.06797    -37.53398  -1021.18932   2.00000
   28   28               -17.72315     -8.86157   -241.09735   2.00000
   29   29               -17.70350     -8.85175   -240.83005   2.00000
   30   30               -17.70301     -8.85151   -240.82348   2.00000
   31   31               -17.70298     -8.85149   -240.82297   2.00000
   32   32               -17.70287     -8.85144   -240.82153   2.00000
   33   33               -17.70150     -8.85075   -240.80284   2.00000
   34   34               -17.70129     -8.85064   -240.80000   2.00000
   35   35               -17.70113     -8.85057   -240.79790   2.00000
   36   36               -17.70113     -8.85056   -240.79779   2.00000
   37   37               -17.66051     -8.83025   -240.24527   2.00000
   38   38               -17.51326     -8.75663   -238.24210   2.00000
   39   39               -17.51307     -8.75653   -238.23952   2.00000
   40   40               -17.51304     -8.75652   -238.23921   2.00000
   41   41               -17.51303     -8.75651   -238.23897   2.00000
   42   42               -13.42231     -6.71116   -182.59084   2.00000
   43   43               -13.42211     -6.71106   -182.58814   2.00000
   44   44               -13.42009     -6.71005   -182.56063   2.00000
   45   45               -13.40148     -6.70074   -182.30747   2.00000
   46   46               -13.40145     -6.70073   -182.30706   2.00000
   47   47               -13.40131     -6.70066   -182.30514   2.00000
   48   48               -13.40126     -6.70063   -182.30438   2.00000
   49   49               -13.40120     -6.70060   -182.30361   2.00000
   50   50               -13.40113     -6.70057   -182.30268   2.00000
   51   51               -13.40112     -6.70056   -182.30249   2.00000
   52   52               -13.40111     -6.70055   -182.30238   2.00000
   53   53               -13.40058     -6.70029   -182.29525   2.00000
   54   54               -13.40045     -6.70023   -182.29346   2.00000
   55   55               -13.40000     -6.70000   -182.28729   2.00000
   56   56               -13.39999     -6.69999   -182.28716   2.00000
   57   57               -13.39996     -6.69998   -182.28677   2.00000
   58   58               -13.39994     -6.69997   -182.28652   2.00000
   59   59               -13.39985     -6.69992   -182.28525   2.00000
   60   60               -13.39979     -6.69989   -182.28438   2.00000
   61   61               -13.39916     -6.69958   -182.27582   2.00000
   62   62               -13.39878     -6.69939   -182.27065   2.00000
   63   63               -13.39857     -6.69928   -182.26783   2.00000
   64   64               -13.39552     -6.69776   -182.22632   2.00000
   65   65               -13.39549     -6.69775   -182.22601   2.00000
   66   66               -13.39109     -6.69554   -182.16609   2.00000
   67   67               -13.38588     -6.69294   -182.09528   2.00000
   68   68               -13.37714     -6.68857   -181.97628   2.00000
   69   69               -13.35984     -6.67992   -181.74102   2.00000
   70   70               -13.35932     -6.67966   -181.73388   2.00000
   71   71               -13.35602     -6.67801   -181.68897   2.00000
   72   72               -13.21171     -6.60585   -179.72586   2.00000
   73   73               -13.21170     -6.60585   -179.72570   2.00000
   74   74               -13.21166     -6.60583   -179.72515   2.00000
   75   75               -13.21165     -6.60583   -179.72514   2.00000
   76   76               -13.21140     -6.60570   -179.72174   2.00000
   77   77               -13.21139     -6.60570   -179.72158   2.00000
   78   78               -13.21135     -6.60568   -179.72101   2.00000
   79   79               -13.21132     -6.60566   -179.72056   2.00000
   80   80               -13.21123     -6.60561   -179.71934   2.00000
   81   81               -13.21076     -6.60538   -179.71294   2.00000
   82   82               -13.19783     -6.59892   -179.53711   2.00000
   83   83               -13.19074     -6.59537   -179.44061   2.00000
   84   84                -3.67906     -1.83953    -50.04826   2.00000
   85   85                -3.67895     -1.83948    -50.04672   2.00000
   86   86                -3.67894     -1.83947    -50.04654   2.00000
   87   87                -3.67893     -1.83946    -50.04643   2.00000
   88   88                -3.66381     -1.83190    -49.84068   2.00000
   89   89                -3.66377     -1.83189    -49.84021   2.00000
   90   90                -3.66373     -1.83186    -49.83960   2.00000
   91   91                -3.66370     -1.83185    -49.83923   2.00000
   92   92                -3.60042     -1.80021    -48.97837   2.00000
   93   93                -3.60034     -1.80017    -48.97738   2.00000
   94   94                -3.60030     -1.80015    -48.97682   2.00000
   95   95                -3.60029     -1.80014    -48.97663   2.00000
   96   96                -3.59920     -1.79960    -48.96181   2.00000
   97   97                -1.67395     -0.83697    -22.77160   2.00000
   98   98                -1.67375     -0.83688    -22.76897   2.00000
   99   99                -1.67372     -0.83686    -22.76848   2.00000
  100  100                -1.67362     -0.83681    -22.76716   2.00000
  101  101                -1.67296     -0.83648    -22.75821   2.00000
  102  102                -1.67282     -0.83641    -22.75632   2.00000
  103  103                -1.67276     -0.83638    -22.75538   2.00000
  104  104                -1.67260     -0.83630    -22.75320   2.00000
  105  105                -1.66896     -0.83448    -22.70373   2.00000
  106  106                -1.66883     -0.83441    -22.70193   2.00000
  107  107                -1.66843     -0.83422    -22.69655   2.00000
  108  108                -1.66782     -0.83391    -22.68819   2.00000
  109  109                -1.65877     -0.82939    -22.56519   2.00000
  110  110                -1.65851     -0.82925    -22.56153   2.00000
  111  111                -1.65762     -0.82881    -22.54954   2.00000
  112  112                -1.65695     -0.82847    -22.54035   2.00000
  113  113                -1.65662     -0.82831    -22.53594   2.00000
  114  114                -1.65638     -0.82819    -22.53267   2.00000
  115  115                -1.65631     -0.82815    -22.53165   2.00000
  116  116                -1.65621     -0.82811    -22.53033   2.00000
  117  117                -1.65558     -0.82779    -22.52170   2.00000
  118  118                -1.65531     -0.82765    -22.51805   2.00000
  119  119                -1.65504     -0.82752    -22.51432   2.00000
  120  120                -1.65464     -0.82732    -22.50899   2.00000
  121  121                -1.59470     -0.79735    -21.69361   2.00000
  122  122                -1.59454     -0.79727    -21.69137   2.00000
  123  123                -1.59439     -0.79720    -21.68937   2.00000
  124  124                -1.59439     -0.79719    -21.68928   2.00000
  125  125                -1.59364     -0.79682    -21.67912   2.00000
  126  126                -1.59343     -0.79671    -21.67622   2.00000
  127  127                -1.59322     -0.79661    -21.67342   2.00000
  128  128                -1.59315     -0.79657    -21.67241   2.00000
  129  129                -1.59210     -0.79605    -21.65820   2.00000
  130  130                -1.59185     -0.79592    -21.65476   2.00000
  131  131                -1.59168     -0.79584    -21.65242   2.00000
  132  132                -1.59147     -0.79573    -21.64955   2.00000
  133  133                -1.59113     -0.79557    -21.64500   2.00000
  134  134                -1.59079     -0.79539    -21.64035   2.00000
  135  135                -1.58974     -0.79487    -21.62611   2.00000
  136  136                -0.99775     -0.49887    -13.57287   2.00000
  137  137                -0.99097     -0.49548    -13.48067   2.00000
  138  138                -0.99073     -0.49536    -13.47736   2.00000
  139  139                -0.98975     -0.49488    -13.46411   2.00000
  140  140                -0.98889     -0.49445    -13.45246   2.00000
  141  141                -0.97461     -0.48731    -13.25817   2.00000
  142  142                -0.97092     -0.48546    -13.20788   2.00000
  143  143                -0.97082     -0.48541    -13.20656   2.00000
  144  144                -0.96816     -0.48408    -13.17040   2.00000
  145  145                -0.93032     -0.46516    -12.65570   2.00000
  146  146                -0.80350     -0.40175    -10.93045   2.00000
  147  147                -0.80310     -0.40155    -10.92503   2.00000
  148  148                -0.80266     -0.40133    -10.91900   2.00000
  149  149                -0.80190     -0.40095    -10.90863   2.00000
  150  150                -0.21154     -0.10577     -2.87773   2.00000
  151  151                -0.21091     -0.10546     -2.86913   2.00000
  152  152                -0.20248     -0.10124     -2.75442   2.00000
  153  153                -0.19385     -0.09692     -2.63700   2.00000
  154  154                -0.18297     -0.09149     -2.48905   2.00000
  155  155                -0.17944     -0.08972     -2.44096   2.00000
  156  156                -0.17877     -0.08939     -2.43191   2.00000
  157  157                -0.17731     -0.08865     -2.41204   2.00000
  158  158                -0.17315     -0.08658     -2.35548   2.00000
  159  159                -0.17271     -0.08635     -2.34946   2.00000
  160  160                -0.16686     -0.08343     -2.26991   2.00000
  161  161                -0.16607     -0.08304     -2.25916   2.00000
  162  162                -0.16459     -0.08230     -2.23902   2.00000
  163  163                -0.15806     -0.07903     -2.15022   2.00000
  164  164                -0.15688     -0.07844     -2.13415   2.00000
  165  165                -0.15339     -0.07669     -2.08662   2.00000
  166  166                -0.14731     -0.07366     -2.00400   2.00000
  167  167                -0.14656     -0.07328     -1.99376   2.00000
  168  168                -0.14448     -0.07224     -1.96542   2.00000
  169  169                -0.14410     -0.07205     -1.96031   2.00000
  170  170                -0.14178     -0.07089     -1.92868   2.00000
  171  171                -0.14118     -0.07059     -1.92048   2.00000
  172  172                -0.13591     -0.06795     -1.84883   2.00000
  173  173                -0.12758     -0.06379     -1.73557   2.00000
  174  174                -0.12645     -0.06322     -1.72013   2.00000
  175  175                -0.12493     -0.06247     -1.69953   2.00000
  176  176                -0.12477     -0.06239     -1.69732   2.00000
  177  177                -0.11296     -0.05648     -1.53668   2.00000
  178  178                -0.11191     -0.05596     -1.52237   2.00000
  179  179                -0.08350     -0.04175     -1.13590   2.00000
  180  180                 0.00696      0.00348      0.09472   2.00000
  181  181                 0.01034      0.00517      0.14071   2.00000
  182  182                 0.01112      0.00556      0.15124   2.00000
  183  183                 0.01414      0.00707      0.19231   2.00000
  184  184                 0.01532      0.00766      0.20843   2.00000
  185  185                 0.01880      0.00940      0.25570   2.00000
  186  186                 0.01982      0.00991      0.26963   2.00000
  187  187                 0.02138      0.01069      0.29079   2.00000
  188  188                 0.02246      0.01123      0.30547   2.00000
  189  189                 0.02268      0.01134      0.30855   2.00000
  190  190                 0.02665      0.01332      0.36252   2.00000
  191  191                 0.02785      0.01392      0.37885   2.00000
  192  192                 0.46809      0.23405      6.36770   0.00000
  193  193                 0.47402      0.23701      6.44832   0.00000
  194  194                 0.51022      0.25511      6.94074   0.00000
  195  195                 0.51141      0.25570      6.95696   0.00000
  196  196                 0.51290      0.25645      6.97728   0.00000
  197  197                 0.51469      0.25735      7.00165   0.00000
  198  198                 0.52383      0.26192      7.12596   0.00000
  199  199                 0.54848      0.27424      7.46126   0.00000
  200  200                 0.55099      0.27549      7.49536   0.00000
  201  201                 0.55380      0.27690      7.53361   0.00000
  202  202                 0.56746      0.28373      7.71949   0.00000
  203  203                 0.56858      0.28429      7.73467   0.00000
  204  204                 0.59937      0.29969      8.15356   0.00000
  205  205                 0.61459      0.30730      8.36061   0.00000
  206  206                 0.61560      0.30780      8.37429   0.00000
  207  207                 0.61630      0.30815      8.38387   0.00000
  208  208                 0.62357      0.31178      8.48269   0.00000
  209  209                 0.64290      0.32145      8.74566   0.00000
  210  210                 0.64359      0.32180      8.75511   0.00000
  211  211                 0.64985      0.32492      8.84023   0.00000
  212  212                 0.67135      0.33567      9.13272   0.00000
  213  213                 0.68235      0.34117      9.28237   0.00000
  214  214                 0.68290      0.34145      9.28982   0.00000
  215  215                 0.68659      0.34329      9.33998   0.00000
  216  216                 0.69284      0.34642      9.42502   0.00000
  217  217                 0.70476      0.35238      9.58728   0.00000
  218  218                 0.71034      0.35517      9.66317   0.00000
  219  219                 0.71144      0.35572      9.67810   0.00000
  220  220                 0.72208      0.36104      9.82290   0.00000
  221  221                 0.72297      0.36148      9.83492   0.00000
  222  222                 0.73357      0.36679      9.97916   0.00000
  223  223                 0.73474      0.36737      9.99509   0.00000
  224  224                 0.73620      0.36810     10.01486   0.00000
  225  225                 0.74442      0.37221     10.12669   0.00000
  226  226                 0.74871      0.37435     10.18507   0.00000
  227  227                 0.75034      0.37517     10.20734   0.00000
  228  228                 0.75373      0.37686     10.25338   0.00000
  229  229                 0.75696      0.37848     10.29738   0.00000
  230  230                 0.76324      0.38162     10.38282   0.00000
  231  231                 0.76618      0.38309     10.42275   0.00000
  232  232                 0.77178      0.38589     10.49892   0.00000
  233  233                 0.77376      0.38688     10.52590   0.00000
  234  234                 0.77973      0.38986     10.60705   0.00000
  235  235                 0.78233      0.39117     10.64248   0.00000
  236  236                 0.79319      0.39660     10.79019   0.00000
  237  237                 0.79743      0.39872     10.84789   0.00000
  238  238                 0.79910      0.39955     10.87060   0.00000
  239  239                 0.80141      0.40070     10.90199   0.00000
  240  240                 0.80181      0.40090     10.90740   0.00000
  241  241                 0.80434      0.40217     10.94182   0.00000
  242  242                 0.82402      0.41201     11.20963   0.00000
  243  243                 0.83151      0.41576     11.31148   0.00000
  244  244                 0.83534      0.41767     11.36361   0.00000
  245  245                 0.85308      0.42654     11.60496   0.00000
  246  246                 0.85785      0.42893     11.66984   0.00000
  247  247                 0.86010      0.43005     11.70036   0.00000
  248  248                 0.86562      0.43281     11.77549   0.00000
  249  249                 0.87427      0.43714     11.89322   0.00000
  250  250                 0.88585      0.44292     12.05066   0.00000
  251  251                 0.88728      0.44364     12.07008   0.00000
  252  252                 0.90592      0.45296     12.32373   0.00000
  253  253                 0.91061      0.45530     12.38750   0.00000
  254  254                 0.92629      0.46315     12.60086   0.00000
  255  255                 0.94063      0.47031     12.79583   0.00000
  256  256                 0.94125      0.47063     12.80438   0.00000
  257  257                 0.94264      0.47132     12.82317   0.00000
  258  258                 0.95850      0.47925     13.03899   0.00000
  259  259                 0.96144      0.48072     13.07894   0.00000
  260  260                 0.97095      0.48547     13.20834   0.00000
  261  261                 0.97201      0.48600     13.22274   0.00000
  262  262                 0.97947      0.48974     13.32431   0.00000
  263  263                 0.99693      0.49847     13.56179   0.00000
  264  264                 1.00065      0.50032     13.61234   0.00000
  265  265                 1.00841      0.50421     13.71798   0.00000
  266  266                 1.01317      0.50658     13.78268   0.00000
  267  267                 1.01557      0.50778     13.81530   0.00000
  268  268                 1.02125      0.51062     13.89258   0.00000
  269  269                 1.02634      0.51317     13.96187   0.00000
  270  270                 1.02870      0.51435     13.99400   0.00000
  271  271                 1.03538      0.51769     14.08489   0.00000
  272  272                 1.03717      0.51859     14.10922   0.00000
  273  273                 1.05318      0.52659     14.32701   0.00000
  274  274                 1.05963      0.52981     14.41465   0.00000
  275  275                 1.06119      0.53059     14.43586   0.00000
  276  276                 1.07668      0.53834     14.64667   0.00000
  277  277                 1.07893      0.53946     14.67719   0.00000
  278  278                 1.09023      0.54511     14.83097   0.00000
  279  279                 1.09902      0.54951     14.95059   0.00000
  280  280                 1.09936      0.54968     14.95520   0.00000
  281  281                 1.11321      0.55661     15.14361   0.00000
  282  282                 1.12266      0.56133     15.27218   0.00000
  283  283                 1.12480      0.56240     15.30122   0.00000
  284  284                 1.12936      0.56468     15.36326   0.00000
  285  285                 1.14136      0.57068     15.52654   0.00000
  286  286                 1.14418      0.57209     15.56489   0.00000
  287  287                 1.16205      0.58103     15.80805   0.00000
  288  288                 1.16373      0.58186     15.83082   0.00000
  289  289                 1.16630      0.58315     15.86578   0.00000
  290  290                 1.16795      0.58397     15.88822   0.00000
  291  291                 1.17468      0.58734     15.97980   0.00000
  292  292                 1.18725      0.59363     16.15079   0.00000
  293  293                 1.18898      0.59449     16.17431   0.00000
  294  294                 1.19528      0.59764     16.26002   0.00000
  295  295                 1.19568      0.59784     16.26540   0.00000
  296  296                 1.20327      0.60163     16.36869   0.00000
  297  297                 1.20861      0.60431     16.44137   0.00000
  298  298                 1.22375      0.61188     16.64739   0.00000
  299  299                 1.22427      0.61213     16.65438   0.00000
  300  300                 1.24109      0.62055     16.88327   0.00000
  301  301                 1.25596      0.62798     17.08552   0.00000
  302  302                 1.25948      0.62974     17.13334   0.00000
  303  303                 1.27076      0.63538     17.28677   0.00000
  304  304                 1.28052      0.64026     17.41956   0.00000
  305  305                 1.29205      0.64603     17.57646   0.00000
  306  306                 1.29460      0.64730     17.61112   0.00000
  307  307                 1.30963      0.65482     17.81560   0.00000
  308  308                 1.31249      0.65624     17.85445   0.00000
  309  309                 1.31377      0.65689     17.87196   0.00000
  310  310                 1.31605      0.65802     17.90291   0.00000
  311  311                 1.31686      0.65843     17.91393   0.00000
  312  312                 1.31994      0.65997     17.95579   0.00000
  313  313                 1.32090      0.66045     17.96894   0.00000
  314  314                 1.34573      0.67287     18.30669   0.00000
  315  315                 1.34600      0.67300     18.31033   0.00000
  316  316                 1.34862      0.67431     18.34593   0.00000
  317  317                 1.36526      0.68263     18.57229   0.00000
  318  318                 1.36794      0.68397     18.60886   0.00000
  319  319                 1.37657      0.68828     18.72618   0.00000
  320  320                 1.38201      0.69100     18.80021   0.00000
  321  321                 1.38441      0.69220     18.83283   0.00000
  322  322                 1.39785      0.69893     19.01573   0.00000
  323  323                 1.40567      0.70283     19.12201   0.00000
  324  324                 1.41027      0.70513     19.18464   0.00000
  325  325                 1.41622      0.70811     19.26560   0.00000
  326  326                 1.42185      0.71093     19.34224   0.00000
  327  327                 1.42503      0.71252     19.38545   0.00000
  328  328                 1.42781      0.71391     19.42330   0.00000
  329  329                 1.42870      0.71435     19.43539   0.00000
  330  330                 1.43268      0.71634     19.48945   0.00000
  331  331                 1.43355      0.71677     19.50134   0.00000
  332  332                 1.44193      0.72096     19.61532   0.00000
  333  333                 1.44212      0.72106     19.61790   0.00000
  334  334                 1.44442      0.72221     19.64924   0.00000
  335  335                 1.45194      0.72597     19.75145   0.00000
  336  336                 1.45575      0.72788     19.80338   0.00000
  337  337                 1.47614      0.73807     20.08074   0.00000
  338  338                 1.48247      0.74124     20.16689   0.00000
  339  339                 1.48289      0.74144     20.17250   0.00000
  340  340                 1.48772      0.74386     20.23830   0.00000
  341  341                 1.49156      0.74578     20.29049   0.00000
  342  342                 1.49446      0.74723     20.32988   0.00000
  343  343                 1.49617      0.74809     20.35321   0.00000
  344  344                 1.51755      0.75878     20.64404   0.00000
  345  345                 1.51859      0.75930     20.65819   0.00000
  346  346                 1.52234      0.76117     20.70922   0.00000
  347  347                 1.53515      0.76757     20.88341   0.00000
  348  348                 1.53741      0.76870     20.91420   0.00000
  349  349                 1.55063      0.77532     21.09405   0.00000
  350  350                 1.55349      0.77675     21.13296   0.00000
  351  351                 1.56004      0.78002     21.22204   0.00000
  352  352                 1.57784      0.78892     21.46417   0.00000
  353  353                 1.58572      0.79286     21.57138   0.00000
  354  354                 1.58694      0.79347     21.58795   0.00000
  355  355                 1.59029      0.79514     21.63354   0.00000
  356  356                 1.60191      0.80096     21.79170   0.00000
  357  357                 1.60352      0.80176     21.81355   0.00000
  358  358                 1.60876      0.80438     21.88484   0.00000
  359  359                 1.61229      0.80615     21.93289   0.00000
  360  360                 1.63834      0.81917     22.28723   0.00000
  361  361                 1.64593      0.82297     22.39048   0.00000
  362  362                 1.64821      0.82411     22.42154   0.00000
  363  363                 1.65356      0.82678     22.49430   0.00000
  364  364                 1.66234      0.83117     22.61372   0.00000
  365  365                 1.66426      0.83213     22.63982   0.00000
  366  366                 1.67102      0.83551     22.73179   0.00000
  367  367                 1.67478      0.83739     22.78289   0.00000
  368  368                 1.70768      0.85384     23.23047   0.00000
  369  369                 1.70858      0.85429     23.24269   0.00000
  370  370                 1.72892      0.86446     23.51942   0.00000
  371  371                 1.83984      0.91992     25.02826   0.00000
  372  372                 1.84801      0.92401     25.13952   0.00000
  373  373                 1.87703      0.93851     25.53422   0.00000
  374  374                 1.89838      0.94919     25.82464   0.00000
  375  375                 1.90944      0.95472     25.97507   0.00000
  376  376                 1.91794      0.95897     26.09073   0.00000
  377  377                 1.92090      0.96045     26.13097   0.00000
  378  378                 1.93793      0.96897     26.36271   0.00000
1


     *** D-V SCAT ITERATION START 
     IEND,ICYCLE,LITERN =    0    9    0
NSCF,NSCC,MFIX,MFLZWELLSCCS        
 NMAX,PHM,TOLE,DEL,SHIKII =     54000 0.35177E+00 0.10000E-06 0.10000E-06 0.10000E-08
JPRT,IWRE,NDWAV,NDVR=    0    0    0    0
     ADD WELL POTENTIAL         0.25000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  NA  FOR NON- SPIN



              1   E=      -39.71094 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   0.22619E+03   0.10560E+02   0.10000E+01   0.14375E+00   0.27846E-01   0.20147E-02   0.28080E-03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4766449481E+04   -0.1478941316E-02    0.0000000000E+00


              2   E=       -3.97732 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   0.14453E+02   0.18525E+01   0.10000E+01   0.79179E+00   0.76044E+00   0.11390E+01   0.29700E+01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.2957512345E+03   -0.9059587563E-04    0.0000000000E+00


              3   E=       -2.97307 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.17472E+02   0.42362E+01   0.16983E+01   0.10000E+01   0.80730E+00   0.84960E+00   0.17704E+01   0.68923E+01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.2920861575E-02   -0.3195470443E-09   -0.2958768929E-08


              4   E=       -1.78333 HR      (  300)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.20104E+01   0.56911E+00   0.10000E+01   0.23933E+01   0.63911E+01   0.57019E+02   0.66112E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.3941501233E+02   -0.1207378749E-04    0.0000000000E+00


              5   E=       -1.57238 HR      (  310)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.28961E+01   0.75410E+00   0.55623E+00   0.10000E+01   0.25253E+01   0.72180E+01   0.73972E+02   0.98560E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5153146608E-03   -0.5637626862E-10   -0.5220024872E-09


              6   E=       -1.34140 HR      (  320)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.12072E+00   0.20246E+00   0.41801E+00   0.10000E+01   0.26846E+01   0.79414E+01   0.89234E+02   0.13444E+04


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1279063108E-10   -0.7255712631E-18   -0.5771589592E-17


 ***TOTAL****    0.3101289665E-11   -0.1759261638E-18   -0.1399412667E-17
     ADD WELL POTENTIAL         0.25000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  CL  FOR NON- SPIN



              1   E=     -102.13348 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   0.55182E+03   0.16517E+02   0.10000E+01   0.91597E-01   0.11274E-01   0.32686E-03   0.18111E-04


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1774172852E+05   -0.5543612412E-02    0.0000000000E+00


              2   E=      -10.82473 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   0.44481E+02   0.32751E+01   0.10000E+01   0.44794E+00   0.23846E+00   0.10264E+00   0.72188E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1438201373E+04   -0.4405564457E-03    0.0000000000E+00


              3   E=       -8.67422 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.10100E+03   0.14290E+02   0.31964E+01   0.10000E+01   0.40825E+00   0.20783E+00   0.92455E-01   0.73653E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4429853565E-01   -0.4846332416E-08   -0.4487344830E-07


              4   E=       -2.43877 HR      (  300)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.49076E+01   0.89747E+00   0.10000E+01   0.15297E+01   0.26902E+01   0.11489E+02   0.70831E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1502344530E+03   -0.4602050721E-04    0.0000000000E+00


              5   E=       -1.99528 HR      (  310)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.80857E+01   0.13762E+01   0.77999E+00   0.10000E+01   0.17115E+01   0.33873E+01   0.18425E+02   0.14397E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.3834915482E-02   -0.4195460401E-09   -0.3884685557E-08


              6   E=       -1.38242 HR      (  320)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.40987E+00   0.40245E+00   0.55953E+00   0.10000E+01   0.21486E+01   0.53167E+01   0.45114E+02   0.54292E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5997098749E-09   -0.3401960768E-16   -0.2706105157E-15


 ***TOTAL****    0.1068658251E-10   -0.6062153712E-18   -0.4822167725E-17
     ADD WELL POTENTIAL         0.25000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  NA  FOR NON- SPIN



              1   E=      -39.79524 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   0.22619E+03   0.10560E+02   0.10000E+01   0.14375E+00   0.27846E-01   0.20146E-02   0.28079E-03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4766481638E+04   -0.1478951294E-02    0.0000000000E+00


              2   E=       -4.06013 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   0.14465E+02   0.18535E+01   0.10000E+01   0.79122E+00   0.75903E+00   0.11324E+01   0.29339E+01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.2960057714E+03   -0.9067384655E-04    0.0000000000E+00


              3   E=       -3.05545 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.17509E+02   0.42441E+01   0.17004E+01   0.10000E+01   0.80549E+00   0.84478E+00   0.17419E+01   0.66883E+01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.2927500112E-02   -0.3202733111E-09   -0.2965493621E-08


              4   E=       -1.84510 HR      (  300)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.20545E+01   0.57465E+00   0.10000E+01   0.23755E+01   0.62988E+01   0.55370E+02   0.63184E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4033769849E+02   -0.1235642895E-04    0.0000000000E+00


              5   E=       -1.63206 HR      (  310)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.29545E+01   0.76730E+00   0.56163E+00   0.10000E+01   0.25038E+01   0.70978E+01   0.71509E+02   0.93546E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5263312399E-03   -0.5758150044E-10   -0.5331620411E-09


              6   E=       -1.39972 HR      (  320)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.12521E+00   0.20727E+00   0.42279E+00   0.10000E+01   0.26552E+01   0.77695E+01   0.85385E+02   0.12567E+04


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1371628211E-10   -0.7780804617E-18   -0.6189276400E-17


 ***TOTAL****    0.2247575858E-11   -0.1274977320E-18   -0.1014186505E-17
     ADD WELL POTENTIAL         0.25000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  CL  FOR NON- SPIN



              1   E=     -102.04777 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   0.55182E+03   0.16517E+02   0.10000E+01   0.91597E-01   0.11274E-01   0.32687E-03   0.18112E-04


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1774166573E+05   -0.5543592790E-02    0.0000000000E+00


              2   E=      -10.74116 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   0.44475E+02   0.32749E+01   0.10000E+01   0.44797E+00   0.23850E+00   0.10268E+00   0.72255E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1437983114E+04   -0.4404895876E-03    0.0000000000E+00


              3   E=       -8.59041 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.10098E+03   0.14287E+02   0.31961E+01   0.10000E+01   0.40830E+00   0.20789E+00   0.92527E-01   0.73768E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4428816251E-01   -0.4845197578E-08   -0.4486294054E-07


              4   E=       -2.36576 HR      (  300)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.48568E+01   0.89302E+00   0.10000E+01   0.15370E+01   0.27174E+01   0.11751E+02   0.73507E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1485875345E+03   -0.4551601556E-04    0.0000000000E+00


              5   E=       -1.92512 HR      (  310)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.79369E+01   0.13547E+01   0.77382E+00   0.10000E+01   0.17244E+01   0.34404E+01   0.19048E+02   0.15175E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.3762641325E-02   -0.4116391289E-09   -0.3811473416E-08


              6   E=       -1.31905 HR      (  320)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.39323E+00   0.39085E+00   0.55125E+00   0.10000E+01   0.21806E+01   0.54750E+01   0.47835E+02   0.59351E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5670815486E-09   -0.3216870793E-16   -0.2558874494E-15


 ***TOTAL****    0.3997339956E-11   -0.2267562079E-18   -0.1803742563E-17
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        2.00001        2.00001        2.00001
    2    1  200        1.99980        1.99980        1.99980
    3    1  210        5.99742        5.99742        5.99742
    4    1  300        0.21792        0.21792        0.21792
    5    1  310        0.34643        0.34644        0.34644
    6    1  320        0.24247        0.24248        0.24248
    7    2  100        2.00000       12.00001        2.00000
    8    2  200        2.00002       12.00011        2.00002
    9    2  210        6.00004       36.00024        6.00004
   10    2  300        1.93011       11.58062        1.93010
   11    2  310        5.38934       32.33599        5.38933
   12    2  320        0.01782        0.10691        0.01782
   13    3  100        2.00001       24.00008        2.00001
   14    3  200        1.99992       23.99907        1.99992
   15    3  210        5.99836       71.98028        5.99836
   16    3  300        0.18319        2.19832        0.18319
   17    3  310        0.25325        3.03909        0.25326
   18    3  320        0.16386        1.96639        0.16387
   19    4  100        2.00000       16.00002        2.00000
   20    4  200        2.00000       16.00003        2.00000
   21    4  210        6.00003       48.00024        6.00003
   22    4  300        1.95624       15.64989        1.95624
   23    4  310        5.53529       44.28227        5.53528
   24    4  320        0.00705        0.05638        0.00705



     M,D,TOLM =   25   0.588988-307   0.100000E-05


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   1  RHO,RH,D,RHO,RH,DD = 0.765633E+03 0.765634E+03 0.138692E-03 0.895071E-09 0.895303E-09 0.259549E-03


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   2  RHO,RH,D,RHO,RH,DD = 0.301923E+04 0.301923E+04 0.677033E-03 0.486102E-09 0.486000E-09 0.209165E-03


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   3  RHO,RH,D,RHO,RH,DD = 0.761700E+03 0.761699E+03 0.217827E-03 0.461473E-09 0.461546E-09 0.158408E-03


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   4  RHO,RH,D,RHO,RH,DD = 0.301354E+04 0.301354E+04 0.828169E-03 0.557283E-09 0.557218E-09 0.117853E-03



          *** M.O. EIGENVALUE 

                            (RY)         (HR)         (EV)

    1    1              -200.34421   -100.17211  -2725.38849   2.00000
    2    2              -200.34264   -100.17132  -2725.36710   2.00000
    3    3              -200.33243   -100.16622  -2725.22827   2.00000
    4    4              -200.32836   -100.16418  -2725.17288   2.00000
    5    5              -200.32411   -100.16205  -2725.11497   2.00000
    6    6              -200.32333   -100.16167  -2725.10445   2.00000
    7    7              -200.31889   -100.15945  -2725.04406   2.00000
    8    8              -200.31881   -100.15940  -2725.04292   2.00000
    9    9              -200.31815   -100.15908  -2725.03403   2.00000
   10   10              -200.28220   -100.14110  -2724.54490   2.00000
   11   11              -200.14890   -100.07445  -2722.73159   2.00000
   12   12              -200.14117   -100.07059  -2722.62646   2.00000
   13   13              -200.12697   -100.06348  -2722.43321   2.00000
   14   14              -200.12636   -100.06318  -2722.42494   2.00000
   15   15               -75.14992    -37.57496  -1022.30425   2.00000
   16   16               -75.14873    -37.57437  -1022.28802   2.00000
   17   17               -75.14862    -37.57431  -1022.28652   2.00000
   18   18               -75.14849    -37.57425  -1022.28479   2.00000
   19   19               -75.13578    -37.56789  -1022.11180   2.00000
   20   20               -75.13410    -37.56705  -1022.08892   2.00000
   21   21               -75.13362    -37.56681  -1022.08248   2.00000
   22   22               -75.13321    -37.56660  -1022.07685   2.00000
   23   23               -75.07233    -37.53617  -1021.24870   2.00000
   24   24               -75.07182    -37.53591  -1021.24179   2.00000
   25   25               -75.07148    -37.53574  -1021.23708   2.00000
   26   26               -75.07101    -37.53550  -1021.23072   2.00000
   27   27               -75.06797    -37.53398  -1021.18934   2.00000
   28   28               -17.72315     -8.86157   -241.09735   2.00000
   29   29               -17.70350     -8.85175   -240.83007   2.00000
   30   30               -17.70301     -8.85151   -240.82349   2.00000
   31   31               -17.70298     -8.85149   -240.82299   2.00000
   32   32               -17.70287     -8.85144   -240.82154   2.00000
   33   33               -17.70150     -8.85075   -240.80285   2.00000
   34   34               -17.70129     -8.85064   -240.80001   2.00000
   35   35               -17.70113     -8.85057   -240.79791   2.00000
   36   36               -17.70113     -8.85056   -240.79781   2.00000
   37   37               -17.66051     -8.83025   -240.24528   2.00000
   38   38               -17.51326     -8.75663   -238.24211   2.00000
   39   39               -17.51307     -8.75653   -238.23953   2.00000
   40   40               -17.51304     -8.75652   -238.23923   2.00000
   41   41               -17.51303     -8.75651   -238.23898   2.00000
   42   42               -13.42231     -6.71116   -182.59085   2.00000
   43   43               -13.42212     -6.71106   -182.58816   2.00000
   44   44               -13.42009     -6.71005   -182.56064   2.00000
   45   45               -13.40148     -6.70074   -182.30748   2.00000
   46   46               -13.40145     -6.70073   -182.30707   2.00000
   47   47               -13.40131     -6.70066   -182.30515   2.00000
   48   48               -13.40126     -6.70063   -182.30439   2.00000
   49   49               -13.40120     -6.70060   -182.30362   2.00000
   50   50               -13.40113     -6.70057   -182.30269   2.00000
   51   51               -13.40112     -6.70056   -182.30250   2.00000
   52   52               -13.40111     -6.70055   -182.30239   2.00000
   53   53               -13.40059     -6.70029   -182.29526   2.00000
   54   54               -13.40045     -6.70023   -182.29347   2.00000
   55   55               -13.40000     -6.70000   -182.28730   2.00000
   56   56               -13.39999     -6.70000   -182.28717   2.00000
   57   57               -13.39996     -6.69998   -182.28678   2.00000
   58   58               -13.39994     -6.69997   -182.28653   2.00000
   59   59               -13.39985     -6.69992   -182.28526   2.00000
   60   60               -13.39979     -6.69989   -182.28440   2.00000
   61   61               -13.39916     -6.69958   -182.27583   2.00000
   62   62               -13.39878     -6.69939   -182.27066   2.00000
   63   63               -13.39857     -6.69928   -182.26784   2.00000
   64   64               -13.39552     -6.69776   -182.22633   2.00000
   65   65               -13.39550     -6.69775   -182.22602   2.00000
   66   66               -13.39109     -6.69555   -182.16610   2.00000
   67   67               -13.38588     -6.69294   -182.09529   2.00000
   68   68               -13.37714     -6.68857   -181.97629   2.00000
   69   69               -13.35984     -6.67992   -181.74103   2.00000
   70   70               -13.35932     -6.67966   -181.73389   2.00000
   71   71               -13.35602     -6.67801   -181.68899   2.00000
   72   72               -13.21171     -6.60585   -179.72587   2.00000
   73   73               -13.21170     -6.60585   -179.72571   2.00000
   74   74               -13.21166     -6.60583   -179.72516   2.00000
   75   75               -13.21165     -6.60583   -179.72514   2.00000
   76   76               -13.21141     -6.60570   -179.72175   2.00000
   77   77               -13.21139     -6.60570   -179.72159   2.00000
   78   78               -13.21135     -6.60568   -179.72102   2.00000
   79   79               -13.21132     -6.60566   -179.72057   2.00000
   80   80               -13.21123     -6.60561   -179.71935   2.00000
   81   81               -13.21076     -6.60538   -179.71295   2.00000
   82   82               -13.19783     -6.59892   -179.53712   2.00000
   83   83               -13.19074     -6.59537   -179.44062   2.00000
   84   84                -3.67906     -1.83953    -50.04826   2.00000
   85   85                -3.67895     -1.83948    -50.04672   2.00000
   86   86                -3.67894     -1.83947    -50.04654   2.00000
   87   87                -3.67893     -1.83947    -50.04644   2.00000
   88   88                -3.66381     -1.83190    -49.84069   2.00000
   89   89                -3.66377     -1.83189    -49.84022   2.00000
   90   90                -3.66373     -1.83186    -49.83960   2.00000
   91   91                -3.66370     -1.83185    -49.83923   2.00000
   92   92                -3.60042     -1.80021    -48.97837   2.00000
   93   93                -3.60034     -1.80017    -48.97739   2.00000
   94   94                -3.60030     -1.80015    -48.97682   2.00000
   95   95                -3.60029     -1.80014    -48.97664   2.00000
   96   96                -3.59920     -1.79960    -48.96184   2.00000
   97   97                -1.67395     -0.83697    -22.77160   2.00000
   98   98                -1.67375     -0.83688    -22.76897   2.00000
   99   99                -1.67372     -0.83686    -22.76849   2.00000
  100  100                -1.67362     -0.83681    -22.76716   2.00000
  101  101                -1.67296     -0.83648    -22.75822   2.00000
  102  102                -1.67283     -0.83641    -22.75633   2.00000
  103  103                -1.67276     -0.83638    -22.75539   2.00000
  104  104                -1.67260     -0.83630    -22.75320   2.00000
  105  105                -1.66896     -0.83448    -22.70374   2.00000
  106  106                -1.66883     -0.83441    -22.70194   2.00000
  107  107                -1.66843     -0.83422    -22.69656   2.00000
  108  108                -1.66782     -0.83391    -22.68820   2.00000
  109  109                -1.65877     -0.82939    -22.56519   2.00000
  110  110                -1.65851     -0.82925    -22.56154   2.00000
  111  111                -1.65762     -0.82881    -22.54955   2.00000
  112  112                -1.65695     -0.82847    -22.54036   2.00000
  113  113                -1.65663     -0.82831    -22.53595   2.00000
  114  114                -1.65638     -0.82819    -22.53267   2.00000
  115  115                -1.65631     -0.82815    -22.53166   2.00000
  116  116                -1.65621     -0.82811    -22.53034   2.00000
  117  117                -1.65558     -0.82779    -22.52170   2.00000
  118  118                -1.65531     -0.82765    -22.51806   2.00000
  119  119                -1.65504     -0.82752    -22.51432   2.00000
  120  120                -1.65464     -0.82732    -22.50899   2.00000
  121  121                -1.59470     -0.79735    -21.69361   2.00000
  122  122                -1.59454     -0.79727    -21.69137   2.00000
  123  123                -1.59439     -0.79720    -21.68938   2.00000
  124  124                -1.59439     -0.79719    -21.68928   2.00000
  125  125                -1.59364     -0.79682    -21.67915   2.00000
  126  126                -1.59343     -0.79671    -21.67624   2.00000
  127  127                -1.59322     -0.79661    -21.67343   2.00000
  128  128                -1.59315     -0.79657    -21.67242   2.00000
  129  129                -1.59210     -0.79605    -21.65821   2.00000
  130  130                -1.59185     -0.79592    -21.65476   2.00000
  131  131                -1.59168     -0.79584    -21.65243   2.00000
  132  132                -1.59147     -0.79573    -21.64956   2.00000
  133  133                -1.59113     -0.79557    -21.64501   2.00000
  134  134                -1.59079     -0.79540    -21.64036   2.00000
  135  135                -1.58974     -0.79487    -21.62612   2.00000
  136  136                -0.99775     -0.49887    -13.57289   2.00000
  137  137                -0.99097     -0.49548    -13.48068   2.00000
  138  138                -0.99073     -0.49536    -13.47737   2.00000
  139  139                -0.98975     -0.49488    -13.46412   2.00000
  140  140                -0.98890     -0.49445    -13.45247   2.00000
  141  141                -0.97461     -0.48731    -13.25819   2.00000
  142  142                -0.97092     -0.48546    -13.20790   2.00000
  143  143                -0.97082     -0.48541    -13.20658   2.00000
  144  144                -0.96816     -0.48408    -13.17042   2.00000
  145  145                -0.93033     -0.46516    -12.65572   2.00000
  146  146                -0.80350     -0.40175    -10.93046   2.00000
  147  147                -0.80310     -0.40155    -10.92504   2.00000
  148  148                -0.80266     -0.40133    -10.91901   2.00000
  149  149                -0.80190     -0.40095    -10.90864   2.00000
  150  150                -0.21154     -0.10577     -2.87775   2.00000
  151  151                -0.21091     -0.10546     -2.86915   2.00000
  152  152                -0.20248     -0.10124     -2.75444   2.00000
  153  153                -0.19385     -0.09692     -2.63702   2.00000
  154  154                -0.18297     -0.09149     -2.48907   2.00000
  155  155                -0.17944     -0.08972     -2.44098   2.00000
  156  156                -0.17877     -0.08939     -2.43192   2.00000
  157  157                -0.17731     -0.08866     -2.41206   2.00000
  158  158                -0.17315     -0.08658     -2.35550   2.00000
  159  159                -0.17271     -0.08636     -2.34948   2.00000
  160  160                -0.16686     -0.08343     -2.26993   2.00000
  161  161                -0.16607     -0.08304     -2.25918   2.00000
  162  162                -0.16459     -0.08230     -2.23903   2.00000
  163  163                -0.15806     -0.07903     -2.15024   2.00000
  164  164                -0.15688     -0.07844     -2.13416   2.00000
  165  165                -0.15339     -0.07669     -2.08664   2.00000
  166  166                -0.14732     -0.07366     -2.00402   2.00000
  167  167                -0.14656     -0.07328     -1.99378   2.00000
  168  168                -0.14448     -0.07224     -1.96543   2.00000
  169  169                -0.14410     -0.07205     -1.96033   2.00000
  170  170                -0.14178     -0.07089     -1.92870   2.00000
  171  171                -0.14118     -0.07059     -1.92050   2.00000
  172  172                -0.13591     -0.06795     -1.84885   2.00000
  173  173                -0.12758     -0.06379     -1.73559   2.00000
  174  174                -0.12645     -0.06322     -1.72015   2.00000
  175  175                -0.12493     -0.06247     -1.69955   2.00000
  176  176                -0.12477     -0.06239     -1.69734   2.00000
  177  177                -0.11296     -0.05648     -1.53670   2.00000
  178  178                -0.11191     -0.05596     -1.52240   2.00000
  179  179                -0.08350     -0.04175     -1.13592   2.00000
  180  180                 0.00696      0.00348      0.09471   2.00000
  181  181                 0.01034      0.00517      0.14069   2.00000
  182  182                 0.01112      0.00556      0.15123   2.00000
  183  183                 0.01414      0.00707      0.19230   2.00000
  184  184                 0.01532      0.00766      0.20842   2.00000
  185  185                 0.01880      0.00940      0.25568   2.00000
  186  186                 0.01982      0.00991      0.26962   2.00000
  187  187                 0.02138      0.01069      0.29078   2.00000
  188  188                 0.02245      0.01123      0.30546   2.00000
  189  189                 0.02268      0.01134      0.30853   2.00000
  190  190                 0.02665      0.01332      0.36251   2.00000
  191  191                 0.02785      0.01392      0.37883   2.00000
  192  192                 0.46809      0.23405      6.36768   0.00000
  193  193                 0.47402      0.23701      6.44830   0.00000
  194  194                 0.51022      0.25511      6.94073   0.00000
  195  195                 0.51141      0.25570      6.95695   0.00000
  196  196                 0.51290      0.25645      6.97727   0.00000
  197  197                 0.51469      0.25735      7.00163   0.00000
  198  198                 0.52383      0.26192      7.12594   0.00000
  199  199                 0.54848      0.27424      7.46125   0.00000
  200  200                 0.55099      0.27549      7.49534   0.00000
  201  201                 0.55380      0.27690      7.53358   0.00000
  202  202                 0.56746      0.28373      7.71948   0.00000
  203  203                 0.56858      0.28429      7.73465   0.00000
  204  204                 0.59937      0.29968      8.15354   0.00000
  205  205                 0.61459      0.30729      8.36059   0.00000
  206  206                 0.61560      0.30780      8.37427   0.00000
  207  207                 0.61630      0.30815      8.38385   0.00000
  208  208                 0.62356      0.31178      8.48267   0.00000
  209  209                 0.64289      0.32145      8.74564   0.00000
  210  210                 0.64359      0.32179      8.75509   0.00000
  211  211                 0.64985      0.32492      8.84021   0.00000
  212  212                 0.67135      0.33567      9.13271   0.00000
  213  213                 0.68235      0.34117      9.28235   0.00000
  214  214                 0.68290      0.34145      9.28980   0.00000
  215  215                 0.68658      0.34329      9.33996   0.00000
  216  216                 0.69284      0.34642      9.42501   0.00000
  217  217                 0.70476      0.35238      9.58726   0.00000
  218  218                 0.71034      0.35517      9.66315   0.00000
  219  219                 0.71144      0.35572      9.67809   0.00000
  220  220                 0.72208      0.36104      9.82289   0.00000
  221  221                 0.72297      0.36148      9.83490   0.00000
  222  222                 0.73357      0.36679      9.97914   0.00000
  223  223                 0.73474      0.36737      9.99507   0.00000
  224  224                 0.73619      0.36810     10.01484   0.00000
  225  225                 0.74441      0.37221     10.12666   0.00000
  226  226                 0.74871      0.37435     10.18506   0.00000
  227  227                 0.75034      0.37517     10.20732   0.00000
  228  228                 0.75373      0.37686     10.25336   0.00000
  229  229                 0.75696      0.37848     10.29736   0.00000
  230  230                 0.76324      0.38162     10.38280   0.00000
  231  231                 0.76618      0.38309     10.42273   0.00000
  232  232                 0.77178      0.38589     10.49891   0.00000
  233  233                 0.77376      0.38688     10.52588   0.00000
  234  234                 0.77973      0.38986     10.60703   0.00000
  235  235                 0.78233      0.39117     10.64246   0.00000
  236  236                 0.79319      0.39659     10.79017   0.00000
  237  237                 0.79743      0.39872     10.84788   0.00000
  238  238                 0.79910      0.39955     10.87059   0.00000
  239  239                 0.80141      0.40070     10.90197   0.00000
  240  240                 0.80181      0.40090     10.90738   0.00000
  241  241                 0.80434      0.40217     10.94180   0.00000
  242  242                 0.82402      0.41201     11.20961   0.00000
  243  243                 0.83151      0.41575     11.31147   0.00000
  244  244                 0.83534      0.41767     11.36359   0.00000
  245  245                 0.85308      0.42654     11.60494   0.00000
  246  246                 0.85785      0.42893     11.66983   0.00000
  247  247                 0.86010      0.43005     11.70034   0.00000
  248  248                 0.86562      0.43281     11.77548   0.00000
  249  249                 0.87427      0.43714     11.89321   0.00000
  250  250                 0.88585      0.44292     12.05064   0.00000
  251  251                 0.88727      0.44364     12.07007   0.00000
  252  252                 0.90592      0.45296     12.32372   0.00000
  253  253                 0.91061      0.45530     12.38749   0.00000
  254  254                 0.92629      0.46315     12.60084   0.00000
  255  255                 0.94062      0.47031     12.79581   0.00000
  256  256                 0.94125      0.47063     12.80436   0.00000
  257  257                 0.94263      0.47132     12.82315   0.00000
  258  258                 0.95850      0.47925     13.03897   0.00000
  259  259                 0.96144      0.48072     13.07892   0.00000
  260  260                 0.97095      0.48547     13.20833   0.00000
  261  261                 0.97201      0.48600     13.22272   0.00000
  262  262                 0.97947      0.48974     13.32429   0.00000
  263  263                 0.99693      0.49847     13.56178   0.00000
  264  264                 1.00065      0.50032     13.61232   0.00000
  265  265                 1.00841      0.50421     13.71797   0.00000
  266  266                 1.01317      0.50658     13.78267   0.00000
  267  267                 1.01557      0.50778     13.81529   0.00000
  268  268                 1.02125      0.51062     13.89256   0.00000
  269  269                 1.02634      0.51317     13.96185   0.00000
  270  270                 1.02870      0.51435     13.99398   0.00000
  271  271                 1.03538      0.51769     14.08487   0.00000
  272  272                 1.03717      0.51859     14.10921   0.00000
  273  273                 1.05318      0.52659     14.32699   0.00000
  274  274                 1.05962      0.52981     14.41464   0.00000
  275  275                 1.06118      0.53059     14.43585   0.00000
  276  276                 1.07668      0.53834     14.64665   0.00000
  277  277                 1.07892      0.53946     14.67717   0.00000
  278  278                 1.09023      0.54511     14.83096   0.00000
  279  279                 1.09902      0.54951     14.95058   0.00000
  280  280                 1.09936      0.54968     14.95519   0.00000
  281  281                 1.11321      0.55661     15.14359   0.00000
  282  282                 1.12266      0.56133     15.27216   0.00000
  283  283                 1.12480      0.56240     15.30121   0.00000
  284  284                 1.12936      0.56468     15.36325   0.00000
  285  285                 1.14136      0.57068     15.52653   0.00000
  286  286                 1.14418      0.57209     15.56488   0.00000
  287  287                 1.16205      0.58103     15.80803   0.00000
  288  288                 1.16373      0.58186     15.83080   0.00000
  289  289                 1.16630      0.58315     15.86577   0.00000
  290  290                 1.16795      0.58397     15.88821   0.00000
  291  291                 1.17468      0.58734     15.97978   0.00000
  292  292                 1.18725      0.59362     16.15078   0.00000
  293  293                 1.18898      0.59449     16.17430   0.00000
  294  294                 1.19528      0.59764     16.26000   0.00000
  295  295                 1.19567      0.59784     16.26539   0.00000
  296  296                 1.20327      0.60163     16.36868   0.00000
  297  297                 1.20861      0.60430     16.44135   0.00000
  298  298                 1.22375      0.61188     16.64737   0.00000
  299  299                 1.22427      0.61213     16.65437   0.00000
  300  300                 1.24109      0.62055     16.88325   0.00000
  301  301                 1.25596      0.62798     17.08550   0.00000
  302  302                 1.25948      0.62974     17.13332   0.00000
  303  303                 1.27076      0.63538     17.28676   0.00000
  304  304                 1.28052      0.64026     17.41954   0.00000
  305  305                 1.29205      0.64603     17.57644   0.00000
  306  306                 1.29460      0.64730     17.61110   0.00000
  307  307                 1.30963      0.65481     17.81558   0.00000
  308  308                 1.31248      0.65624     17.85443   0.00000
  309  309                 1.31377      0.65689     17.87193   0.00000
  310  310                 1.31605      0.65802     17.90290   0.00000
  311  311                 1.31686      0.65843     17.91391   0.00000
  312  312                 1.31994      0.65997     17.95578   0.00000
  313  313                 1.32090      0.66045     17.96892   0.00000
  314  314                 1.34573      0.67286     18.30668   0.00000
  315  315                 1.34600      0.67300     18.31032   0.00000
  316  316                 1.34861      0.67431     18.34591   0.00000
  317  317                 1.36525      0.68263     18.57227   0.00000
  318  318                 1.36794      0.68397     18.60884   0.00000
  319  319                 1.37657      0.68828     18.72616   0.00000
  320  320                 1.38201      0.69100     18.80019   0.00000
  321  321                 1.38441      0.69220     18.83281   0.00000
  322  322                 1.39785      0.69893     19.01571   0.00000
  323  323                 1.40566      0.70283     19.12199   0.00000
  324  324                 1.41027      0.70513     19.18462   0.00000
  325  325                 1.41622      0.70811     19.26558   0.00000
  326  326                 1.42185      0.71093     19.34222   0.00000
  327  327                 1.42503      0.71251     19.38543   0.00000
  328  328                 1.42781      0.71391     19.42328   0.00000
  329  329                 1.42870      0.71435     19.43537   0.00000
  330  330                 1.43267      0.71634     19.48943   0.00000
  331  331                 1.43355      0.71677     19.50132   0.00000
  332  332                 1.44193      0.72096     19.61530   0.00000
  333  333                 1.44212      0.72106     19.61788   0.00000
  334  334                 1.44442      0.72221     19.64922   0.00000
  335  335                 1.45193      0.72597     19.75143   0.00000
  336  336                 1.45575      0.72788     19.80336   0.00000
  337  337                 1.47614      0.73807     20.08072   0.00000
  338  338                 1.48247      0.74124     20.16687   0.00000
  339  339                 1.48289      0.74144     20.17248   0.00000
  340  340                 1.48772      0.74386     20.23828   0.00000
  341  341                 1.49156      0.74578     20.29047   0.00000
  342  342                 1.49445      0.74723     20.32986   0.00000
  343  343                 1.49617      0.74808     20.35319   0.00000
  344  344                 1.51755      0.75877     20.64402   0.00000
  345  345                 1.51859      0.75929     20.65817   0.00000
  346  346                 1.52234      0.76117     20.70921   0.00000
  347  347                 1.53515      0.76757     20.88340   0.00000
  348  348                 1.53741      0.76870     20.91418   0.00000
  349  349                 1.55063      0.77531     21.09402   0.00000
  350  350                 1.55349      0.77674     21.13294   0.00000
  351  351                 1.56004      0.78002     21.22202   0.00000
  352  352                 1.57784      0.78892     21.46415   0.00000
  353  353                 1.58572      0.79286     21.57135   0.00000
  354  354                 1.58694      0.79347     21.58793   0.00000
  355  355                 1.59029      0.79514     21.63351   0.00000
  356  356                 1.60191      0.80096     21.79168   0.00000
  357  357                 1.60352      0.80176     21.81353   0.00000
  358  358                 1.60876      0.80438     21.88483   0.00000
  359  359                 1.61229      0.80615     21.93287   0.00000
  360  360                 1.63834      0.81917     22.28721   0.00000
  361  361                 1.64593      0.82297     22.39047   0.00000
  362  362                 1.64821      0.82411     22.42152   0.00000
  363  363                 1.65356      0.82678     22.49428   0.00000
  364  364                 1.66234      0.83117     22.61370   0.00000
  365  365                 1.66426      0.83213     22.63981   0.00000
  366  366                 1.67102      0.83551     22.73177   0.00000
  367  367                 1.67478      0.83739     22.78288   0.00000
  368  368                 1.70768      0.85384     23.23046   0.00000
  369  369                 1.70858      0.85429     23.24267   0.00000
  370  370                 1.72892      0.86446     23.51941   0.00000
  371  371                 1.83983      0.91992     25.02824   0.00000
  372  372                 1.84801      0.92401     25.13949   0.00000
  373  373                 1.87703      0.93851     25.53420   0.00000
  374  374                 1.89838      0.94919     25.82462   0.00000
  375  375                 1.90943      0.95472     25.97505   0.00000
  376  376                 1.91794      0.95897     26.09071   0.00000
  377  377                 1.92089      0.96045     26.13095   0.00000
  378  378                 1.93793      0.96896     26.36269   0.00000
1


     *** D-V SCAT ITERATION START 
     IEND,ICYCLE,LITERN =    0    8    0
NSCF,NSCC,MFIX,MFLZWELLSCCS        
 NMAX,PHM,TOLE,DEL,SHIKII =     54000 0.35880E+00 0.10000E-06 0.10000E-06 0.10000E-08
JPRT,IWRE,NDWAV,NDVR=    0    0    0    0
     ADD WELL POTENTIAL         0.25000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  NA  FOR NON- SPIN



              1   E=      -39.71093 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   0.22619E+03   0.10560E+02   0.10000E+01   0.14375E+00   0.27846E-01   0.20147E-02   0.28080E-03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4766449219E+04   -0.1478941234E-02    0.0000000000E+00


              2   E=       -3.97732 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   0.14453E+02   0.18525E+01   0.10000E+01   0.79179E+00   0.76044E+00   0.11390E+01   0.29700E+01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.2957512506E+03   -0.9059588056E-04    0.0000000000E+00


              3   E=       -2.97307 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.17472E+02   0.42362E+01   0.16983E+01   0.10000E+01   0.80730E+00   0.84960E+00   0.17704E+01   0.68923E+01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.2920861831E-02   -0.3195470724E-09   -0.2958769189E-08


              4   E=       -1.78332 HR      (  300)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.20104E+01   0.56911E+00   0.10000E+01   0.23933E+01   0.63911E+01   0.57019E+02   0.66113E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.3941497610E+02   -0.1207377639E-04    0.0000000000E+00


              5   E=       -1.57238 HR      (  310)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.28961E+01   0.75410E+00   0.55623E+00   0.10000E+01   0.25253E+01   0.72180E+01   0.73972E+02   0.98561E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5153141293E-03   -0.5637621047E-10   -0.5220019488E-09


              6   E=       -1.34140 HR      (  320)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.12072E+00   0.20246E+00   0.41801E+00   0.10000E+01   0.26846E+01   0.79414E+01   0.89234E+02   0.13444E+04


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1279060334E-10   -0.7255696896E-18   -0.5771577077E-17


 ***TOTAL****    0.3101335556E-11   -0.1759287671E-18   -0.1399433375E-17
     ADD WELL POTENTIAL         0.25000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  CL  FOR NON- SPIN



              1   E=     -102.13348 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   0.55182E+03   0.16517E+02   0.10000E+01   0.91597E-01   0.11274E-01   0.32686E-03   0.18111E-04


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1774172850E+05   -0.5543612406E-02    0.0000000000E+00


              2   E=      -10.82474 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   0.44481E+02   0.32751E+01   0.10000E+01   0.44794E+00   0.23846E+00   0.10264E+00   0.72188E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1438201382E+04   -0.4405564484E-03    0.0000000000E+00


              3   E=       -8.67422 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.10100E+03   0.14290E+02   0.31964E+01   0.10000E+01   0.40825E+00   0.20783E+00   0.92455E-01   0.73653E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4429853612E-01   -0.4846332467E-08   -0.4487344877E-07


              4   E=       -2.43877 HR      (  300)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.49076E+01   0.89747E+00   0.10000E+01   0.15297E+01   0.26902E+01   0.11489E+02   0.70831E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1502344634E+03   -0.4602051041E-04    0.0000000000E+00


              5   E=       -1.99528 HR      (  310)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.80857E+01   0.13762E+01   0.77999E+00   0.10000E+01   0.17115E+01   0.33873E+01   0.18425E+02   0.14397E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.3834916241E-02   -0.4195461232E-09   -0.3884686326E-08


              6   E=       -1.38243 HR      (  320)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.40987E+00   0.40245E+00   0.55953E+00   0.10000E+01   0.21486E+01   0.53167E+01   0.45114E+02   0.54292E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5997103950E-09   -0.3401963719E-16   -0.2706107503E-15


 ***TOTAL****    0.1068642114E-10   -0.6062062171E-18   -0.4822094909E-17
     ADD WELL POTENTIAL         0.25000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  NA  FOR NON- SPIN



              1   E=      -39.79524 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   0.22619E+03   0.10560E+02   0.10000E+01   0.14375E+00   0.27846E-01   0.20146E-02   0.28079E-03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4766481779E+04   -0.1478951338E-02    0.0000000000E+00


              2   E=       -4.06013 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   0.14465E+02   0.18535E+01   0.10000E+01   0.79122E+00   0.75903E+00   0.11324E+01   0.29339E+01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.2960057771E+03   -0.9067384828E-04    0.0000000000E+00


              3   E=       -3.05545 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.17509E+02   0.42441E+01   0.17004E+01   0.10000E+01   0.80549E+00   0.84478E+00   0.17419E+01   0.66883E+01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.2927500175E-02   -0.3202733180E-09   -0.2965493685E-08


              4   E=       -1.84510 HR      (  300)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.20545E+01   0.57465E+00   0.10000E+01   0.23755E+01   0.62988E+01   0.55370E+02   0.63184E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4033767586E+02   -0.1235642202E-04    0.0000000000E+00


              5   E=       -1.63206 HR      (  310)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.29545E+01   0.76730E+00   0.56163E+00   0.10000E+01   0.25038E+01   0.70978E+01   0.71509E+02   0.93546E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5263309237E-03   -0.5758146584E-10   -0.5331617207E-09


              6   E=       -1.39972 HR      (  320)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.12521E+00   0.20727E+00   0.42279E+00   0.10000E+01   0.26552E+01   0.77695E+01   0.85385E+02   0.12567E+04


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1371626357E-10   -0.7780794100E-18   -0.6189268034E-17


 ***TOTAL****    0.2247591598E-11   -0.1274986249E-18   -0.1014193607E-17
     ADD WELL POTENTIAL         0.25000E+01        -0.20000E+01



            SSO BASIS FUNCTION OF  CL  FOR NON- SPIN



              1   E=     -102.04777 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   0.55182E+03   0.16517E+02   0.10000E+01   0.91597E-01   0.11274E-01   0.32687E-03   0.18112E-04


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1774166575E+05   -0.5543592797E-02    0.0000000000E+00


              2   E=      -10.74116 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   0.44475E+02   0.32749E+01   0.10000E+01   0.44797E+00   0.23850E+00   0.10268E+00   0.72255E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1437983126E+04   -0.4404895914E-03    0.0000000000E+00


              3   E=       -8.59041 HR      (  210)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.10098E+03   0.14287E+02   0.31961E+01   0.10000E+01   0.40830E+00   0.20789E+00   0.92527E-01   0.73768E-01


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.4428816301E-01   -0.4845197632E-08   -0.4486294104E-07


              4   E=       -2.36577 HR      (  300)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.00000E+00   0.48568E+01   0.89302E+00   0.10000E+01   0.15370E+01   0.27174E+01   0.11751E+02   0.73507E+02


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.1485875488E+03   -0.4551601996E-04    0.0000000000E+00


              5   E=       -1.92512 HR      (  310)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.79369E+01   0.13547E+01   0.77382E+00   0.10000E+01   0.17244E+01   0.34404E+01   0.19048E+02   0.15175E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.3762642064E-02   -0.4116392097E-09   -0.3811474164E-08


              6   E=       -1.31905 HR      (  320)


     EXPECTATION VALUES OF R**N    
             ( R**-3 )     ( R**-2 )     ( R**-1 )     ( R**0 )      ( R**1 )      ( R**2 )      ( R**4 )      ( R**6 )
            0.39323E+00   0.39085E+00   0.55125E+00   0.10000E+01   0.21806E+01   0.54750E+01   0.47835E+02   0.59351E+03


      CHARGE DENSITY AT NUCLEUS
          RHO(0)               MONOPOLE-CORR       QUADRUPOLE-CORR
             0.5670819641E-09   -0.3216873150E-16   -0.2558876369E-15


 ***TOTAL****    0.3996951358E-11   -0.2267341640E-18   -0.1803567214E-17
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        2.00001        2.00001        2.00001
    2    1  200        1.99980        1.99980        1.99980
    3    1  210        5.99742        5.99742        5.99742
    4    1  300        0.21792        0.21792        0.21792
    5    1  310        0.34643        0.34644        0.34644
    6    1  320        0.24247        0.24248        0.24248
    7    2  100        2.00000       12.00001        2.00000
    8    2  200        2.00002       12.00011        2.00002
    9    2  210        6.00004       36.00024        6.00004
   10    2  300        1.93011       11.58062        1.93010
   11    2  310        5.38934       32.33598        5.38933
   12    2  320        0.01782        0.10691        0.01782
   13    3  100        2.00001       24.00008        2.00001
   14    3  200        1.99992       23.99907        1.99992
   15    3  210        5.99836       71.98028        5.99836
   16    3  300        0.18319        2.19832        0.18319
   17    3  310        0.25325        3.03909        0.25326
   18    3  320        0.16386        1.96639        0.16387
   19    4  100        2.00000       16.00002        2.00000
   20    4  200        2.00000       16.00003        2.00000
   21    4  210        6.00003       48.00024        6.00003
   22    4  300        1.95624       15.64989        1.95624
   23    4  310        5.53529       44.28227        5.53528
   24    4  320        0.00705        0.05638        0.00705
     TOLM =   0.100000E-05


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   1  RHO,RH,D,RHO,RH,DD = 0.606443E+03 0.606443E+03 0.115721E-03 0.895154E-09 0.895315E-09 0.180056E-03


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   2  RHO,RH,D,RHO,RH,DD = 0.301923E+04 0.301923E+04 0.432975E-03 0.486065E-09 0.485996E-09 0.143137E-03


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   3  RHO,RH,D,RHO,RH,DD = 0.761699E+03 0.761699E+03 0.117839E-03 0.461499E-09 0.461549E-09 0.108463E-03


   DEVIATION OF CHARGE DISTRIBUTION 
  FOR ATOM   4  RHO,RH,D,RHO,RH,DD = 0.301354E+04 0.301354E+04 0.524307E-03 0.557260E-09 0.557214E-09 0.809832E-04



          *** M.O. EIGENVALUE 

                            (RY)         (HR)         (EV)

    1    1              -200.34421   -100.17211  -2725.38852   2.00000
    2    2              -200.34264   -100.17132  -2725.36706   2.00000
    3    3              -200.33244   -100.16622  -2725.22834   2.00000
    4    4              -200.32836   -100.16418  -2725.17288   2.00000
    5    5              -200.32411   -100.16205  -2725.11499   2.00000
    6    6              -200.32333   -100.16166  -2725.10441   2.00000
    7    7              -200.31889   -100.15945  -2725.04409   2.00000
    8    8              -200.31881   -100.15941  -2725.04296   2.00000
    9    9              -200.31816   -100.15908  -2725.03406   2.00000
   10   10              -200.28220   -100.14110  -2724.54488   2.00000
   11   11              -200.14891   -100.07445  -2722.73166   2.00000
   12   12              -200.14118   -100.07059  -2722.62649   2.00000
   13   13              -200.12697   -100.06348  -2722.43324   2.00000
   14   14              -200.12637   -100.06318  -2722.42503   2.00000
   15   15               -75.14993    -37.57496  -1022.30426   2.00000
   16   16               -75.14873    -37.57437  -1022.28803   2.00000
   17   17               -75.14862    -37.57431  -1022.28653   2.00000
   18   18               -75.14849    -37.57425  -1022.28480   2.00000
   19   19               -75.13578    -37.56789  -1022.11181   2.00000
   20   20               -75.13410    -37.56705  -1022.08893   2.00000
   21   21               -75.13362    -37.56681  -1022.08249   2.00000
   22   22               -75.13321    -37.56660  -1022.07686   2.00000
   23   23               -75.07233    -37.53617  -1021.24872   2.00000
   24   24               -75.07182    -37.53591  -1021.24180   2.00000
   25   25               -75.07148    -37.53574  -1021.23710   2.00000
   26   26               -75.07101    -37.53550  -1021.23073   2.00000
   27   27               -75.06797    -37.53398  -1021.18937   2.00000
   28   28               -17.72315     -8.86157   -241.09736   2.00000
   29   29               -17.70350     -8.85175   -240.83009   2.00000
   30   30               -17.70302     -8.85151   -240.82351   2.00000
   31   31               -17.70298     -8.85149   -240.82300   2.00000
   32   32               -17.70287     -8.85144   -240.82156   2.00000
   33   33               -17.70150     -8.85075   -240.80287   2.00000
   34   34               -17.70129     -8.85064   -240.80002   2.00000
   35   35               -17.70114     -8.85057   -240.79793   2.00000
   36   36               -17.70113     -8.85056   -240.79782   2.00000
   37   37               -17.66051     -8.83026   -240.24529   2.00000
   38   38               -17.51326     -8.75663   -238.24213   2.00000
   39   39               -17.51307     -8.75653   -238.23955   2.00000
   40   40               -17.51305     -8.75652   -238.23925   2.00000
   41   41               -17.51303     -8.75651   -238.23899   2.00000
   42   42               -13.42232     -6.71116   -182.59087   2.00000
   43   43               -13.42212     -6.71106   -182.58817   2.00000
   44   44               -13.42009     -6.71005   -182.56066   2.00000
   45   45               -13.40148     -6.70074   -182.30750   2.00000
   46   46               -13.40145     -6.70073   -182.30709   2.00000
   47   47               -13.40131     -6.70066   -182.30517   2.00000
   48   48               -13.40126     -6.70063   -182.30441   2.00000
   49   49               -13.40120     -6.70060   -182.30363   2.00000
   50   50               -13.40113     -6.70057   -182.30271   2.00000
   51   51               -13.40112     -6.70056   -182.30252   2.00000
   52   52               -13.40111     -6.70056   -182.30241   2.00000
   53   53               -13.40059     -6.70029   -182.29528   2.00000
   54   54               -13.40046     -6.70023   -182.29349   2.00000
   55   55               -13.40000     -6.70000   -182.28732   2.00000
   56   56               -13.39999     -6.70000   -182.28719   2.00000
   57   57               -13.39996     -6.69998   -182.28680   2.00000
   58   58               -13.39994     -6.69997   -182.28655   2.00000
   59   59               -13.39985     -6.69993   -182.28528   2.00000
   60   60               -13.39979     -6.69989   -182.28441   2.00000
   61   61               -13.39916     -6.69958   -182.27584   2.00000
   62   62               -13.39878     -6.69939   -182.27068   2.00000
   63   63               -13.39857     -6.69929   -182.26786   2.00000
   64   64               -13.39552     -6.69776   -182.22635   2.00000
   65   65               -13.39550     -6.69775   -182.22604   2.00000
   66   66               -13.39109     -6.69555   -182.16612   2.00000
   67   67               -13.38589     -6.69294   -182.09530   2.00000
   68   68               -13.37714     -6.68857   -181.97631   2.00000
   69   69               -13.35984     -6.67992   -181.74105   2.00000
   70   70               -13.35932     -6.67966   -181.73391   2.00000
   71   71               -13.35602     -6.67801   -181.68900   2.00000
   72   72               -13.21171     -6.60585   -179.72589   2.00000
   73   73               -13.21170     -6.60585   -179.72572   2.00000
   74   74               -13.21166     -6.60583   -179.72518   2.00000
   75   75               -13.21166     -6.60583   -179.72516   2.00000
   76   76               -13.21141     -6.60570   -179.72177   2.00000
   77   77               -13.21140     -6.60570   -179.72161   2.00000
   78   78               -13.21135     -6.60568   -179.72104   2.00000
   79   79               -13.21132     -6.60566   -179.72059   2.00000
   80   80               -13.21123     -6.60562   -179.71937   2.00000
   81   81               -13.21076     -6.60538   -179.71297   2.00000
   82   82               -13.19783     -6.59892   -179.53713   2.00000
   83   83               -13.19074     -6.59537   -179.44063   2.00000
   84   84                -3.67906     -1.83953    -50.04827   2.00000
   85   85                -3.67895     -1.83948    -50.04673   2.00000
   86   86                -3.67894     -1.83947    -50.04655   2.00000
   87   87                -3.67893     -1.83947    -50.04644   2.00000
   88   88                -3.66381     -1.83190    -49.84070   2.00000
   89   89                -3.66377     -1.83189    -49.84023   2.00000
   90   90                -3.66373     -1.83186    -49.83961   2.00000
   91   91                -3.66370     -1.83185    -49.83924   2.00000
   92   92                -3.60042     -1.80021    -48.97838   2.00000
   93   93                -3.60034     -1.80017    -48.97740   2.00000
   94   94                -3.60030     -1.80015    -48.97683   2.00000
   95   95                -3.60029     -1.80014    -48.97665   2.00000
   96   96                -3.59920     -1.79960    -48.96186   2.00000
   97   97                -1.67395     -0.83697    -22.77161   2.00000
   98   98                -1.67376     -0.83688    -22.76898   2.00000
   99   99                -1.67372     -0.83686    -22.76849   2.00000
  100  100                -1.67362     -0.83681    -22.76717   2.00000
  101  101                -1.67296     -0.83648    -22.75822   2.00000
  102  102                -1.67283     -0.83641    -22.75634   2.00000
  103  103                -1.67276     -0.83638    -22.75539   2.00000
  104  104                -1.67260     -0.83630    -22.75321   2.00000
  105  105                -1.66896     -0.83448    -22.70374   2.00000
  106  106                -1.66883     -0.83441    -22.70194   2.00000
  107  107                -1.66843     -0.83422    -22.69656   2.00000
  108  108                -1.66782     -0.83391    -22.68820   2.00000
  109  109                -1.65878     -0.82939    -22.56520   2.00000
  110  110                -1.65851     -0.82925    -22.56154   2.00000
  111  111                -1.65763     -0.82881    -22.54955   2.00000
  112  112                -1.65695     -0.82847    -22.54036   2.00000
  113  113                -1.65663     -0.82831    -22.53596   2.00000
  114  114                -1.65638     -0.82819    -22.53268   2.00000
  115  115                -1.65631     -0.82815    -22.53166   2.00000
  116  116                -1.65621     -0.82811    -22.53035   2.00000
  117  117                -1.65558     -0.82779    -22.52171   2.00000
  118  118                -1.65531     -0.82766    -22.51806   2.00000
  119  119                -1.65504     -0.82752    -22.51433   2.00000
  120  120                -1.65464     -0.82732    -22.50900   2.00000
  121  121                -1.59470     -0.79735    -21.69362   2.00000
  122  122                -1.59454     -0.79727    -21.69138   2.00000
  123  123                -1.59439     -0.79720    -21.68938   2.00000
  124  124                -1.59439     -0.79719    -21.68929   2.00000
  125  125                -1.59364     -0.79682    -21.67917   2.00000
  126  126                -1.59343     -0.79671    -21.67626   2.00000
  127  127                -1.59322     -0.79661    -21.67343   2.00000
  128  128                -1.59315     -0.79657    -21.67243   2.00000
  129  129                -1.59210     -0.79605    -21.65821   2.00000
  130  130                -1.59185     -0.79592    -21.65477   2.00000
  131  131                -1.59168     -0.79584    -21.65244   2.00000
  132  132                -1.59147     -0.79573    -21.64957   2.00000
  133  133                -1.59113     -0.79557    -21.64502   2.00000
  134  134                -1.59079     -0.79540    -21.64037   2.00000
  135  135                -1.58974     -0.79487    -21.62612   2.00000
  136  136                -0.99775     -0.49887    -13.57290   2.00000
  137  137                -0.99097     -0.49549    -13.48069   2.00000
  138  138                -0.99073     -0.49536    -13.47738   2.00000
  139  139                -0.98975     -0.49488    -13.46413   2.00000
  140  140                -0.98890     -0.49445    -13.45248   2.00000
  141  141                -0.97462     -0.48731    -13.25821   2.00000
  142  142                -0.97092     -0.48546    -13.20792   2.00000
  143  143                -0.97082     -0.48541    -13.20660   2.00000
  144  144                -0.96816     -0.48408    -13.17043   2.00000
  145  145                -0.93033     -0.46516    -12.65574   2.00000
  146  146                -0.80350     -0.40175    -10.93047   2.00000
  147  147                -0.80310     -0.40155    -10.92505   2.00000
  148  148                -0.80266     -0.40133    -10.91902   2.00000
  149  149                -0.80190     -0.40095    -10.90865   2.00000
  150  150                -0.21155     -0.10577     -2.87776   2.00000
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  378  378                 1.93793      0.96896     26.36267   0.00000
1


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