Mon 28 Dec 10:55:47 GMT 2020

 DSCF STATISTICS OUTPUT :

 integral neglect threshold       :  0.48E-09
 integral storage threshold THIZE :  0.10E-04
 integral storage threshold THIME :         5


 --------------------    1.ITERATION  --------------------
 norm of density matrix                :    4.07990500907    
number of threads:  1
number of integral batches per thread:
    0            112
 number of shell pairs ii,jj included :           15
 number of integral batches included  :          112
 number of batches from twoint        :            0
 unnecessary integral batches on file :            0

 cpu-time for fock matrix construction :        0.000 s
 wall clock time elapsed for SCF integral evaluation :        0.000 s


         0 2 e - integrals written in         0 blocks requiring       0 k-byte

 total energy                          : -74.818803496182    
 one-electron energy                   : -124.09827940779    
 two-electron energy                   :  40.151192223520    
 damping factor ttr                    :           0.3000    

 --------------------    2.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.819730D-01
 
  weight factors dlin for linear combination of density matrices :
  0.98016480    
 accerr=   1.961  crierr=1000.000  ilam=  0  grange= 0.0      chatol=   0.645

 norm of differential density matrix   :   0.507092269542    
 norm of simple difference density     :   0.513509051600    
 norm of density matrix                :    4.03100207420    
 RMS of optimized differential CAO density matrix  =0.410398D-01
 cpu-time elapsed since end of
 last fock matrix construction         :        0.001 s
number of threads:  1
number of integral batches per thread:
    0            112
 number of shell pairs ii,jj included :           15
 number of integral batches included  :          112
 number of batches from twoint        :            0
 unnecessary integral batches on file :            0

 cpu-time for fock matrix construction :        0.000 s
 total energy                          : -74.939271195280    
 one-electron energy                   : -122.94583117132    
 two-electron energy                   :  38.878276287954    
 energy increment                      :          -0.1205    
 damping factor ttr                    :           0.2500    

 --------------------    3.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.468558D-01
 
  weight factors dlin for linear combination of density matrices :
  0.97628837       1.5258269    
 accerr=   2.922  crierr=1000.000  ilam=  0  grange= 0.0      chatol=   0.477

 norm of differential density matrix   :   0.120634442270    
 norm of simple difference density     :   0.293088987710    
 norm of density matrix                :    4.05941038230    
 RMS of optimized differential CAO density matrix  =0.103505D-01
 cpu-time elapsed since end of
 last fock matrix construction         :        0.000 s
number of threads:  1
number of integral batches per thread:
    0            112
 number of shell pairs ii,jj included :           15
 number of integral batches included  :          112
 number of batches from twoint        :            0
 unnecessary integral batches on file :            0

 cpu-time for fock matrix construction :        0.000 s
 total energy                          : -74.961521319094    
 one-electron energy                   : -122.40163750032    
 two-electron energy                   :  38.311832493134    
 energy increment                      :          -0.2225E-01
 damping factor ttr                    :           0.1500    

 --------------------    4.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.198375D-01
 
  weight factors dlin for linear combination of density matrices :
  0.97751082       1.6929445       1.7036185    
 accerr=   3.807  crierr=1000.000  ilam=  0  grange= 0.0      chatol=   0.409

 norm of differential density matrix   :   0.137178473303E-01
 norm of simple difference density     :   0.120827686638    
 norm of density matrix                :    4.08469848697    
 RMS of optimized differential CAO density matrix  =0.127051D-02
 cpu-time elapsed since end of
 last fock matrix construction         :        0.001 s
number of threads:  1
number of integral batches per thread:
    0            112
 number of shell pairs ii,jj included :           15
 number of integral batches included  :          112
 number of batches from twoint        :            0
 unnecessary integral batches on file :            0

 cpu-time for fock matrix construction :        0.000 s
 total energy                          : -74.964066208570    
 one-electron energy                   : -122.26282647709    
 two-electron energy                   :  38.170476580429    
 energy increment                      :          -0.2545E-02
 damping factor ttr                    :           0.1000    

 --------------------    5.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.812662D-02
 
  weight factors dlin for linear combination of density matrices :
  0.97872942       1.7357549       2.0432926       1.9159952    
 accerr=   4.775  crierr=1000.000  ilam=  0  grange= 0.0      chatol=   0.368

 norm of differential density matrix   :   0.253557014077E-02
 norm of simple difference density     :   0.483670935644E-01
 norm of density matrix                :    4.09648848200    
 RMS of optimized differential CAO density matrix  =0.229256D-03
 cpu-time elapsed since end of
 last fock matrix construction         :        0.001 s
number of threads:  1
number of integral batches per thread:
    0            112
 number of shell pairs ii,jj included :           15
 number of integral batches included  :          112
 number of batches from twoint        :            0
 unnecessary integral batches on file :            0

 cpu-time for fock matrix construction :        0.000 s
 total energy                          : -74.964407796202    
 one-electron energy                   : -122.24180016246    
 two-electron energy                   :  38.149108678164    
 energy increment                      :          -0.3416E-03
 damping factor ttr                    :           0.1000    

 --------------------    6.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.326633D-02
 
  weight factors dlin for linear combination of density matrices :
  0.97922525       1.7482920       2.1810335       2.4002019       2.0234837    
 accerr=   5.831  crierr=1000.000  ilam=  0  grange= 0.0      chatol=   0.340

 norm of differential density matrix   :   0.386892899788E-03
 norm of simple difference density     :   0.192773215353E-01
 norm of density matrix                :    4.10091338769    
 RMS of optimized differential CAO density matrix  =0.353636D-04
 cpu-time elapsed since end of
 last fock matrix construction         :        0.001 s
number of threads:  1
number of integral batches per thread:
    0            112
 number of shell pairs ii,jj included :           15
 number of integral batches included  :          112
 number of batches from twoint        :            0
 unnecessary integral batches on file :            0

 cpu-time for fock matrix construction :        0.000 s
 total energy                          : -74.964453179942    
 one-electron energy                   : -122.23799100777    
 two-electron energy                   :  38.145254139736    
 energy increment                      :          -0.4538E-04
 damping factor ttr                    :           0.1000    

 --------------------    7.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.878027D-03
 
  weight factors dlin for linear combination of density matrices :
  0.97932999       1.7510632       2.2166168       2.5535248       2.4974006    
   1.6517104    
 accerr=   6.604  crierr=1000.000  ilam=  0  grange= 0.0      chatol=   0.325

 norm of differential density matrix   :   0.577980920311E-05
 norm of simple difference density     :   0.514925872244E-02
 norm of density matrix                :    4.10193038529    
 RMS of optimized differential CAO density matrix  =0.556860D-06
 cpu-time elapsed since end of
 last fock matrix construction         :        0.001 s
number of threads:  1
number of integral batches per thread:
    0            112
 number of shell pairs ii,jj included :           15
 number of integral batches included  :          112
 number of batches from twoint        :            0
 unnecessary integral batches on file :            0

 cpu-time for fock matrix construction :        0.000 s
 total energy                          : -74.964456292879    
 one-electron energy                   : -122.23712443949    
 two-electron energy                   :  38.144384458520    
 energy increment                      :          -0.3113E-05
 damping factor ttr                    :           0.1000    

 --------------------    8.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.170744D-03
 
  weight factors dlin for linear combination of density matrices :
  0.97934114       1.7514551       2.2228933       2.5885476       2.6416889    
   1.8741093       1.6048303    
 accerr=   7.103  crierr=1000.000  ilam=  0  grange= 0.0      chatol=   0.317

 norm of differential density matrix   :   0.165636452696E-06
 norm of simple difference density     :   0.993445056358E-03
 norm of density matrix                :    4.10207188212    
 RMS of optimized differential CAO density matrix  =0.155736D-07
 cpu-time elapsed since end of
 last fock matrix construction         :        0.001 s
number of threads:  1
number of integral batches per thread:
    0            112
 number of shell pairs ii,jj included :           15
 number of integral batches included  :          112
 number of batches from twoint        :            0
 unnecessary integral batches on file :            0

 cpu-time for fock matrix construction :        0.000 s
 total energy                          : -74.964456422255    
 one-electron energy                   : -122.23696451403    
 two-electron energy                   :  38.144224403686    
 energy increment                      :          -0.1294E-06
 damping factor ttr                    :           0.1000    

 --------------------    9.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.247522D-04
 
  weight factors dlin for linear combination of density matrices :
  0.97934055       1.7514752       2.2235919       2.5944399       2.6728887    
   1.9252647       1.7933228       1.2355467    
 accerr=   7.375  crierr=1000.000  ilam=  0  grange= 0.0      chatol=   0.313

 norm of differential density matrix   :   0.707005731916E-07
 norm of simple difference density     :   0.142813905036E-03
 norm of density matrix                :    4.10207810822    
 RMS of optimized differential CAO density matrix  =0.681586D-08
 cpu-time elapsed since end of
 last fock matrix construction         :        0.001 s
number of threads:  1
number of integral batches per thread:
    0            111
 number of shell pairs ii,jj included :           15
 number of integral batches included  :          111
 number of batches from twoint        :            0
 unnecessary integral batches on file :            0

 cpu-time for fock matrix construction :        0.000 s
 total energy                          : -74.964456425734    
 one-electron energy                   : -122.23694448548    
 two-electron energy                   :  38.144204371655    
 energy increment                      :          -0.3480E-08
 damping factor ttr                    :           0.1000    

 --------------------   10.ITERATION  --------------------
 RMS (maximum over irreps) of difference density =0.284232D-05
 
  weight factors dlin for linear combination of density matrices :
  0.97934016       1.7514717       2.2236297       2.5951490       2.6775358    
   1.9331845       1.8282650       1.2554117       1.3522556    
 accerr=   7.580  crierr=  10.000  ilam=  0  grange= 0.0      chatol=   0.310

 norm of differential density matrix   :   0.859983520396E-10
 norm of simple difference density     :   0.164117524141E-04
 norm of density matrix                :    4.10207658332    
 RMS of optimized differential CAO density matrix  =0.857326D-11
 cpu-time elapsed since end of
 last fock matrix construction         :        0.001 s
number of threads:  1
number of integral batches per thread:
    0              0
 number of shell pairs ii,jj included :           15
 number of integral batches included  :            0
 number of batches from twoint        :            0
 unnecessary integral batches on file :            0

 unnecessary ii,jj pairs on file      :           14
 cpu-time for fock matrix construction :        0.000 s
 total energy                          : -74.964456425640    
 one-electron energy                   : -122.23694298719    
 two-electron energy                   :  38.144202873456    
 energy increment                      :           0.9415E-10
 damping factor ttr                    :           0.1000    
