EORB   0.000000
 JATOM =            1   J =            1
   ESX =   -1026.52226471200        OCC =    2.00000000000000     
   2.00000000000000     
   ESUM =   -1164.03440014400     
 JATOM =            1   J =            2
   ESX =   -118.328532428000        OCC =    2.00000000000000     
   2.00000000000000     
   ESUM =   -2190.55666485600     
 JATOM =            1   J =            3
   ESX =   -101.736020516000        OCC =    2.00000000000000     
   2.00000000000000     
   ESUM =   -2308.88519728400     
 JATOM =            1   J =            4
   ESX =   -199.801876588000        OCC =    4.00000000000000     
   4.00000000000000     
   ESUM =   -2410.62121780000     
 JATOM =            1   J =            5
   ESX =   -11.7603706960000        OCC =    2.00000000000000     
   2.00000000000000     
   ESUM =   -2610.42309438800     
 JATOM =            2   J =            1
   ESX =   -73.3654418420000        OCC =    2.00000000000000     
   2.00000000000000     
   ESUM =   -2622.18346508400     
   ESUM =   -2695.54890692600     
 86. ITERATION


 :CINT Core integral, Spin Up atom            1   11.9970693599218     
 :CINT Core integral, Spin Up atom            2   1.99999999563616     
 IFFT-PARAMETERS USED:          20          20          20
       CHARGES OF NEW CHARGE DENSITY
:NTO  : TOTAL   INTERSTITIAL CHARGE=    1.8839782
:NTO001: TOTAL   CHARGE IN SPHERE  1 =       24.5088203
:NTO002: TOTAL   CHARGE IN SPHERE  2 =        8.0766776

:NEC01: NUCLEAR AND ELECTRONIC CHARGE     34.00000    34.46948     0.98638
       CHARGES OF OLD CHARGE DENSITY
:OTO  : TOTAL   INTERSTITIAL CHARGE=    1.5575054
:OTO001: TOTAL   CHARGE IN SPHERE  1 =       24.3657275
:OTO002: TOTAL   CHARGE IN SPHERE  2 =        8.0767671

:NEC02: NUCLEAR AND ELECTRONIC CHARGE     34.00000    34.00000     1.00000
:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.1136826
:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0013916

:DIS  :  CHARGE DISTANCE       ( 0.1136826 for atom    1 spin 1)      0.1150742
Big check    0.379D-01   0.568D-01   0.575D-01
       MSEC1 MIXING SCHEME WITH 0.033
       CHARGES OF MIXED CHARGE DENSITY
:CTO  : TOTAL   INTERSTITIAL CHARGE=    1.5575432
:CTO001: TOTAL   CHARGE IN SPHERE  1 =       24.3658154
:CTO002: TOTAL   CHARGE IN SPHERE  2 =        8.0766414

:NEC03: NUCLEAR AND ELECTRONIC CHARGE     34.00000    34.00000     1.00000


:ENE  : ********** TOTAL ENERGY IN Ry =        -2695.548907