Mo 10. Feb 17:29:50 CET 2020

 DSCF STATISTICS OUTPUT :

 integral neglect threshold       :  0.90E-11
 integral storage threshold THIZE :  0.10E-04
 integral storage threshold THIME :         5


 --------------------    1.ITERATION  --------------------
 norm of density matrix                :    4.67974935478    
 total energy                          : -176.53079869210    
 one-electron energy                   : -394.48125075790    
 two-electron energy                   :  141.23158471377    
 damping factor ttr                    :           0.3000    

 --------------------    2.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.267575D-01
 
  weight factors dlin for linear combination of density matrices :
   1.0028653    
 accerr=   2.006  crierr=1000.000  ilam=  0  grange= 0.0      chatol=   0.633

 norm of differential density matrix   :   0.805299781649    
 norm of simple difference density     :   0.805411405762    
 norm of density matrix                :    4.76174764196    
 RMS of optimized differential CAO density matrix  =0.133810D-01
 cpu-time elapsed since end of
 last dp1 matrix construction          :        0.006 s
 total energy                          : -176.93027883194    
 one-electron energy                   : -394.89941819136    
 two-electron energy                   :  141.25027200740    
 energy increment                      :          -0.3995    
 damping factor ttr                    :           0.2500    

 --------------------    3.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.130248D-01
 
  weight factors dlin for linear combination of density matrices :
   1.0023952       1.3280757    
 accerr=   2.710  crierr=1000.000  ilam=  0  grange= 0.0      chatol=   0.501

 norm of differential density matrix   :   0.288965931167    
 norm of simple difference density     :   0.391544884480    
 norm of density matrix                :    4.82000184941    
 RMS of optimized differential CAO density matrix  =0.454659D-02
 cpu-time elapsed since end of
 last dp1 matrix construction          :        0.015 s
 total energy                          : -176.97610571981    
 one-electron energy                   : -395.84154375780    
 two-electron energy                   :  142.14657068596    
 energy increment                      :          -0.4583E-01
 damping factor ttr                    :           0.1500    

 --------------------    4.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.659698D-02
 
  weight factors dlin for linear combination of density matrices :
   1.0027737       1.5101356       1.3683582    
 accerr=   3.388  crierr=1000.000  ilam=  0  grange= 0.0      chatol=   0.436

 norm of differential density matrix   :   0.759467619653E-01
 norm of simple difference density     :   0.196459849403    
 norm of density matrix                :    4.86443759364    
 RMS of optimized differential CAO density matrix  =0.125719D-02
 cpu-time elapsed since end of
 last dp1 matrix construction          :        0.006 s
 total energy                          : -176.98358782966    
 one-electron energy                   : -395.75388786748    
 two-electron energy                   :  142.05143268580    
 energy increment                      :          -0.7482E-02
 damping factor ttr                    :           0.2000    

 --------------------    5.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.180932D-02
 
  weight factors dlin for linear combination of density matrices :
   1.0026582       1.5464342       1.4943851       1.1805339    
 accerr=   3.787  crierr=1000.000  ilam=  0  grange= 0.0      chatol=   0.410

 norm of differential density matrix   :   0.218779749577E-01
 norm of simple difference density     :   0.533631534969E-01
 norm of density matrix                :    4.87468052636    
 RMS of optimized differential CAO density matrix  =0.390823D-03
 cpu-time elapsed since end of
 last dp1 matrix construction          :        0.015 s
 total energy                          : -176.98434022991    
 one-electron energy                   : -395.84612473883    
 two-electron energy                   :  142.14291715690    
 energy increment                      :          -0.7524E-03
 damping factor ttr                    :           0.2500    

 --------------------    6.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.703648D-03
 
  weight factors dlin for linear combination of density matrices :
   1.0025615       1.5545908       1.5223013       1.3124332       1.5230400    
 accerr=   4.272  crierr=1000.000  ilam=  0  grange= 0.0      chatol=   0.387

 norm of differential density matrix   :   0.758357642380E-02
 norm of simple difference density     :   0.199305110050E-01
 norm of density matrix                :    4.87691347364    
 RMS of optimized differential CAO density matrix  =0.133853D-03
 cpu-time elapsed since end of
 last dp1 matrix construction          :        0.004 s
 total energy                          : -176.98449618485    
 one-electron energy                   : -395.84618152881    
 two-electron energy                   :  142.14281799194    
 energy increment                      :          -0.1560E-03
 damping factor ttr                    :           0.3000    

 --------------------    7.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.422910D-03
 
  weight factors dlin for linear combination of density matrices :
   1.0024707       1.5551101       1.5289076       1.3645487       1.9221819    
   1.7777044    
 accerr=   5.009  crierr=1000.000  ilam=  0  grange= 0.0      chatol=   0.361

 norm of differential density matrix   :   0.182163762438E-02
 norm of simple difference density     :   0.115768219929E-01
 norm of density matrix                :    4.87694752551    
 RMS of optimized differential CAO density matrix  =0.318528D-04
 cpu-time elapsed since end of
 last dp1 matrix construction          :        0.004 s
 total energy                          : -176.98454465364    
 one-electron energy                   : -395.84692208864    
 two-electron energy                   :  142.14351008298    
 energy increment                      :          -0.4847E-04
 damping factor ttr                    :           0.3500    

 --------------------    8.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.244068D-03
 
  weight factors dlin for linear combination of density matrices :
   1.0024107       1.5542995       1.5284993       1.3865097       2.1329250    
   2.3069725       1.8486565    
 accerr=   5.931  crierr=1000.000  ilam=  0  grange= 0.0      chatol=   0.338

 norm of differential density matrix   :   0.823159846288E-03
 norm of simple difference density     :   0.661333669354E-02
 norm of density matrix                :    4.87659053123    
 RMS of optimized differential CAO density matrix  =0.147037D-04
 cpu-time elapsed since end of
 last dp1 matrix construction          :        0.010 s
 total energy                          : -176.98455734900    
 one-electron energy                   : -395.84729135603    
 two-electron energy                   :  142.14386665501    
 energy increment                      :          -0.1270E-04
 damping factor ttr                    :           0.2000    

 --------------------    9.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.148570D-03
 
  weight factors dlin for linear combination of density matrices :
   1.0023755       1.5532325       1.5269778       1.3941197       2.2472394    
   2.6343006       2.5696022       1.9202659    
 accerr=   7.094  crierr=1000.000  ilam=  0  grange= 0.0      chatol=   0.317

 norm of differential density matrix   :   0.227240194464E-03
 norm of simple difference density     :   0.400746934340E-02
 norm of density matrix                :    4.87621958036    
 RMS of optimized differential CAO density matrix  =0.404939D-05
 cpu-time elapsed since end of
 last dp1 matrix construction          :        0.008 s
 total energy                          : -176.98456053854    
 one-electron energy                   : -395.84732350057    
 two-electron energy                   :  142.14389561001    
 energy increment                      :          -0.3190E-05
 damping factor ttr                    :           0.1000    

 --------------------   10.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.694732D-04
 
  weight factors dlin for linear combination of density matrices :
   1.0023609       1.5526904       1.5256723       1.3964594       2.2891416    
   2.7835077       2.9858764       2.6272200       2.1735957    
 accerr=   8.389  crierr=1000.000  ilam=  0  grange= 0.0      chatol=   0.301

 norm of differential density matrix   :   0.882450531832E-04
 norm of simple difference density     :   0.186614088443E-02
 norm of density matrix                :    4.87602681886    
 RMS of optimized differential CAO density matrix  =0.156825D-05
 cpu-time elapsed since end of
 last dp1 matrix construction          :        0.004 s
 total energy                          : -176.98456108168    
 one-electron energy                   : -395.84692706594    
 two-electron energy                   :  142.14349863224    
 energy increment                      :          -0.5431E-06
 damping factor ttr                    :           0.1500    

 --------------------   11.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.240407D-04
 
  weight factors dlin for linear combination of density matrices :
   1.0023573       1.5524461       1.5252857       1.3959655       2.2990303    
   2.8259808       3.1504438       2.9490357       3.1086794       1.8795662    
 accerr=   9.583  crierr= 273.442  ilam=  0  grange= 0.0      chatol=   0.289

 norm of differential density matrix   :   0.291961313136E-04
 norm of simple difference density     :   0.644574955241E-03
 norm of density matrix                :    4.87595348928    
 RMS of optimized differential CAO density matrix  =0.501479D-06
 cpu-time elapsed since end of
 last dp1 matrix construction          :        0.005 s
 total energy                          : -176.98456115768    
 one-electron energy                   : -395.84718348835    
 two-electron energy                   :  142.14375497864    
 energy increment                      :          -0.7600E-07
 damping factor ttr                    :           0.2000    

 --------------------   12.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.107991D-04
 
  weight factors dlin for linear combination of density matrices :
   1.0023565       1.5523959       1.5250847       1.3962269       2.3011795    
   2.8418639       3.2163643       3.1037260       3.4536004       1.9522870    
  0.39937496    
 accerr=  10.025  crierr=  10.000  ilam=  4  grange=-.35E-07  chatol=   0.285

 norm of differential density matrix   :   0.979911885321E-04
 norm of simple difference density     :   0.288079753762E-03
 norm of density matrix                :    4.87593572379    
 RMS of optimized differential CAO density matrix  =0.179716D-05
 cpu-time elapsed since end of
 last dp1 matrix construction          :        0.005 s
 total energy                          : -176.98456117533    
 one-electron energy                   : -395.84707786451    
 two-electron energy                   :  142.14364933716    
 energy increment                      :          -0.1764E-07
 damping factor ttr                    :           0.2500    

 --------------------   13.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.530638D-05
 
  weight factors dlin for linear combination of density matrices :
   1.0023564       1.5523686       1.5250613       1.3961584       2.3015271    
   2.8459144       3.2357826       3.1386378       3.2852807       1.0945429    
 -0.23668682E-01   1.9834169    
 accerr=  10.027  crierr=  10.000  ilam=  3  grange=-.51E-07  chatol=   0.285

 norm of differential density matrix   :   0.971569980482E-04
 norm of simple difference density     :   0.141887537621E-03
 norm of density matrix                :    4.87592966034    
 RMS of optimized differential CAO density matrix  =0.180037D-05
 cpu-time elapsed since end of
 last dp1 matrix construction          :        0.004 s
 total energy                          : -176.98456117972    
 one-electron energy                   : -395.84714910933    
 two-electron energy                   :  142.14372057759    
 energy increment                      :          -0.4390E-08
 damping factor ttr                    :           0.3000    

 --------------------   14.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.242231D-05
 
  weight factors dlin for linear combination of density matrices :
   1.0023566       1.5523696       1.5250605       1.3962324       2.3013955    
   2.8466234       3.2366431       3.1337740       3.0218492      0.70267374    
  0.16816434       1.8374876       1.8594269    
 accerr=  10.032  crierr=  10.000  ilam=  3  grange=-.35E-07  chatol=   0.285

 norm of differential density matrix   :   0.587127766583E-04
 norm of simple difference density     :   0.648907219196E-04
 norm of density matrix                :    4.87593061045    
 RMS of optimized differential CAO density matrix  =0.108442D-05
 cpu-time elapsed since end of
 last dp1 matrix construction          :        0.010 s
 total energy                          : -176.98456118056    
 one-electron energy                   : -395.84715517628    
 two-electron energy                   :  142.14372664369    
 energy increment                      :          -0.8460E-09
 damping factor ttr                    :           0.1500    
