EORB   0.000000
 JATOM =            1   J =            1
   ESX =   -1204.94162510000        OCC =    2.00000000000000     
   2.00000000000000     
   ESUM =   -1390.56458609300     
 JATOM =            1   J =            2
   ESX =   -142.295719004000        OCC =    2.00000000000000     
   2.00000000000000     
   ESUM =   -2595.50621119300     
 JATOM =            1   J =            3
   ESX =   -123.865080478000        OCC =    2.00000000000000     
   2.00000000000000     
   ESUM =   -2737.80193019700     
 JATOM =            1   J =            4
   ESX =   -242.589385388000        OCC =    4.00000000000000     
   4.00000000000000     
   ESUM =   -2861.66701067500     
 JATOM =            1   J =            5
   ESX =   -14.3662051000000        OCC =    2.00000000000000     
   2.00000000000000     
   ESUM =   -3104.25639606300     
 JATOM =            2   J =            1
   ESX =   -73.3308768800000        OCC =    2.00000000000000     
   2.00000000000000     
   ESUM =   -3118.62260116300     
   ESUM =   -3191.95347804300     
 84. ITERATION


 :CINT Core integral, Spin Up atom            1   11.9985827375402     
 :CINT Core integral, Spin Up atom            2   1.99999999311948     
 IFFT-PARAMETERS USED:          20          20          20
       CHARGES OF NEW CHARGE DENSITY
:NTO  : TOTAL   INTERSTITIAL CHARGE=    1.8333450
:NTO001: TOTAL   CHARGE IN SPHERE  1 =       26.2924382
:NTO002: TOTAL   CHARGE IN SPHERE  2 =        7.9132462

:NEC01: NUCLEAR AND ELECTRONIC CHARGE     36.00000    36.03903     0.99892
       CHARGES OF OLD CHARGE DENSITY
:OTO  : TOTAL   INTERSTITIAL CHARGE=    1.8254305
:OTO001: TOTAL   CHARGE IN SPHERE  1 =       26.2743394
:OTO002: TOTAL   CHARGE IN SPHERE  2 =        7.9002301

:NEC02: NUCLEAR AND ELECTRONIC CHARGE     36.00000    36.00000     1.00000
:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0133768
:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0105987

:DIS  :  CHARGE DISTANCE       ( 0.0133768 for atom    1 spin 1)      0.0239755
Big check    0.446D-02   0.853D-02   0.120D-01
       MSEC1 MIXING SCHEME WITH 0.055
       CHARGES OF MIXED CHARGE DENSITY
:CTO  : TOTAL   INTERSTITIAL CHARGE=    1.8382629
:CTO001: TOTAL   CHARGE IN SPHERE  1 =       26.2679253
:CTO002: TOTAL   CHARGE IN SPHERE  2 =        7.8938118

:NEC03: NUCLEAR AND ELECTRONIC CHARGE     36.00000    36.00000     1.00000


:ENE  : ********** TOTAL ENERGY IN Ry =        -3191.953478