:CINT Core integral, Spin Up atom    1     11.99909828
:CINT Core integral, Spin Up atom    2     17.99914252
:CINT Core integral, Spin Up atom    3      9.99999996

       DENSITY AT NUCLEUS
        JATOM    VALENCE       SEMI-CORE            CORE           TOTAL
:RTO001:   1        6.521460        0.000000    14883.362009    14889.883470
:RTO002:   2       39.812795        0.000000    34991.543364    35031.356159
:RTO003:   3       46.725617        0.000000     5093.991499     5140.717115
     
       CHARGES OF NEW CHARGE DENSITY
:NTO  : TOTAL   INTERSTITIAL CHARGE=    7.7742692
:NTO001: TOTAL   CHARGE IN SPHERE  1 =       24.9802287
:NTO002: TOTAL   CHARGE IN SPHERE  2 =       30.7687921
:NTO003: TOTAL   CHARGE IN SPHERE  3 =       17.7241214

:NEC01: NUCLEAR AND ELECTRONIC CHARGE    137.00000   136.99643
     
       CHARGES OF OLD CHARGE DENSITY
:OTO  : TOTAL   INTERSTITIAL CHARGE=    7.7778387
:OTO001: TOTAL   CHARGE IN SPHERE  1 =       24.9802291
:OTO002: TOTAL   CHARGE IN SPHERE  2 =       30.7687906
:OTO003: TOTAL   CHARGE IN SPHERE  3 =       17.7241219

:NEC02: NUCLEAR AND ELECTRONIC CHARGE    137.00000   137.00000
     
       CONVERGENCE TEST
:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0000027
:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0000027
:DTO003: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  3 =  0.0000006

:DIS  :  CHARGE DISTANCE       ( 0.0000027 for atom    2 spin 1)      0.0000023
:BIG check (qbig,qrms,qtot)    0.911D-06   0.172D-05   0.227D-05
 
******************************************************
* MULTISECANT MIXING VER3 OPTIONS                    *
* Unpredicted Step Limit   0.100000                  *
* Regularization   0.000500                          *
* Standard Increase/Decrease Bounds                  *
* Plane Wave SQRT Dynamic Rescaling                  *
* Max Number of Memory Steps    8                    *
******************************************************
 
  9.004377028593199E-015           5
:PLANE:  INTERSTITIAL TOTAL     11.19182 DISTAN  0.424D-05 % 
:CHARG:  CLM CHARGE   TOTAL      4.44277 DISTAN  0.119D-04 % 
:REDuction and DMIX in Broyd:    1.1000    0.2000
:INFO :  Dynamic rescale   0.345D+01  0.100D+01  0.500D+01
:INFO :  Number of Memory Steps    8 Skipping    0
:INFO :  Bounds         0.400D+00  0.200D+00  0.232D+00  0.200D+00
:DIRM :  MEMORY 8/8 RESCALE  3.446 RED  0.161 PRED  0.222 NEXT  0.431
:INFO :  DMIXM and Projections     0.200D+00  0.431D+00
:DIRP :  |BROYD|= 0.300D-05 |PRATT|= 0.172D-05 ANGLE=  11.1 DEGREES
:DIRB :  |BROYD|= 0.754D-05 |PRATT|= 0.513D-05 ANGLE=  21.7 DEGREES
:MIX  :   MSEC1  REGULARIZATION: 5.00E-04  GREED: 0.200
     
       CHARGES OF MIXED CHARGE DENSITY
:CTO  : TOTAL   INTERSTITIAL CHARGE=    7.7778378
:CTO001: TOTAL   CHARGE IN SPHERE  1 =       24.9802293
:CTO002: TOTAL   CHARGE IN SPHERE  2 =       30.7687909
:CTO003: TOTAL   CHARGE IN SPHERE  3 =       17.7241217

:NEC03: NUCLEAR AND ELECTRONIC CHARGE    137.00000   137.00000


:ENE  : ********** TOTAL ENERGY IN Ry =       -15350.72468923

       TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy             Fz     with/without FOR in case.in2
:FOR001:   1.ATOM          0.000          0.000          0.000          0.000 partial forces
:FOR002:   2.ATOM        225.327          0.000          0.000       -225.327 partial forces
:FOR003:   3.ATOM          0.000          0.000          0.000          0.000 partial forces

       TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
:FCA001:   1.ATOM                         0.000          0.000          0.000 partial forces
:FCA002:   2.ATOM                         0.000          0.000       -225.327 partial forces
:FCA003:   3.ATOM                         0.000          0.000          0.000 partial forces

       TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
:FGL001:   1.ATOM                 0.000000000     0.000000000     0.000000000 partial forces
:FGL002:   2.ATOM                 0.000000000     0.000000000  -225.327257758 partial forces
:FGL003:   3.ATOM                 0.000000000     0.000000000     0.000000000 partial forces