Di 5. Mai 17:08:14 CEST 2015

 DSCF STATISTICS OUTPUT :

 integral neglect threshold       :  0.67E-11
 integral storage threshold THIZE :  0.10E-04
 integral storage threshold THIME :         5


 --------------------    1.ITERATION  --------------------
 norm of density matrix                :    29.8632859344    
 total energy                          : -5679.9235509043    
 one-electron energy                   : -43347.133537923    
 two-electron energy                   :  19864.195374060    
 damping factor ttr                    :           0.3000    

 --------------------    2.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.114619D-05
 
  weight factors dlin for linear combination of density matrices :
  0.99999999    
 accerr=   2.000  crierr=1000.000  ilam=  0  grange= 0.0      chatol=   0.634

 norm of differential density matrix   :   0.410221506403E-03
 norm of simple difference density     :   0.410224367929E-03
 norm of density matrix                :    29.8632855649    
 RMS of optimized differential CAO density matrix  =0.573096D-06
 cpu-time elapsed since end of
 last dp1 matrix construction          :        0.944 s
 total energy                          : -5679.9235509825    
 one-electron energy                   : -43347.133564168    
 two-electron energy                   :  19864.195400227    
 energy increment                      :          -0.7818E-07
 damping factor ttr                    :           0.3000    

 --------------------    3.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.716099D-06
 
  weight factors dlin for linear combination of density matrices :
  0.99999997       1.6163355    
 accerr=   3.050  crierr=  10.000  ilam=  0  grange= 0.0      chatol=   0.464

 norm of differential density matrix   :   0.403786384539E-04
 norm of simple difference density     :   0.256041078542E-03
 norm of density matrix                :    29.8632851494    
 RMS of optimized differential CAO density matrix  =0.537975D-07
 cpu-time elapsed since end of
 last dp1 matrix construction          :        0.916 s
 total energy                          : -5679.9235510045    
 one-electron energy                   : -43347.133526538    
 two-electron energy                   :  19864.195362575    
 energy increment                      :          -0.2198E-07
 damping factor ttr                    :           0.3500