
Hyperquad (version 6  0  1 )
Data from: C:\...\HQD2013 - 4 tit\ZnEDTA.HQD
Project title: Zn-EDTA simulations

Initial values
Parameter                           value
Log beta EDTAZnH                    19.250
Log beta EDTAZn                     16.250
Log beta EDTAZnH-1                  4.650
Initial concentration H in curve 1  2.500e-02
Initial concentration H in curve 2  2.500e-02
Initial concentration H in curve 3  2.500e-02
Initial concentration H in curve 4  2.500e-02

Sigma = 7.79631212687053 

Iteration 1 
                                                         standard  correlation
Parameter                           shift     new value  deviation coefficients
Log beta EDTAZnH                    -0.1443   19.1057    0.0375     -
Log beta EDTAZn                     0.2384    16.4884    0.0675     0.634  -
Log beta EDTAZnH-1                  1.0591    5.7091     0.1078     0.553  0.940  -
Initial concentration H in curve 1  0.0003    2.521E-02  1.8E-05   -0.216 -0.368 -0.386  -
Initial concentration H in curve 2  0.0003    2.517E-02  2.1E-05   -0.319 -0.592 -0.626  0.241  -
Initial concentration H in curve 3  0.0002    2.513E-02  2.5E-05   -0.360 -0.714 -0.759  0.293  0.478  -
Initial concentration H in curve 4  0.0001    2.509E-02  3.0E-05   -0.372 -0.781 -0.833  0.321  0.526  0.641  -

New sigma = 2.30633480642911 

Iteration 2 
                                                         standard  correlation
Parameter                           shift     new value  deviation coefficients
Log beta EDTAZnH                    -0.2958   18.8915    0.0131     -
Log beta EDTAZn                     -0.9585   15.395     0.0331     0.712  -
Log beta EDTAZnH-1                  -1.8154   3.2946     0.0585     0.673  0.981  -
Initial concentration H in curve 1  0.0002    2.534E-02  7.1E-06   -0.441 -0.629 -0.642  -
Initial concentration H in curve 2  0.0003    2.537E-02  1.0E-05   -0.564 -0.837 -0.856  0.549  -
Initial concentration H in curve 3  0.0004    2.539E-02  1.4E-05   -0.592 -0.904 -0.925  0.593  0.792  -
Initial concentration H in curve 4  0.0005    2.541E-02  1.8E-05   -0.596 -0.930 -0.953  0.611  0.817  0.884  -

New sigma = 1.39184650949292 

Iteration 3 
                                                         standard  correlation
Parameter                           shift     new value  deviation coefficients
Log beta EDTAZnH                    0.1262    19.1851    0.0084     -
Log beta EDTAZn                     0.4854    16.4227    0.021      0.797  -
Log beta EDTAZnH-1                  0.9087    5.2303     0.0356     0.782  0.980  -
Initial concentration H in curve 1  -0.0001   2.529E-02  4.2E-06   -0.498 -0.594 -0.609  -
Initial concentration H in curve 2  -0.0001   2.528E-02  5.9E-06   -0.664 -0.812 -0.833  0.509  -
Initial concentration H in curve 3  -0.0002   2.526E-02  7.9E-06   -0.712 -0.889 -0.912  0.556  0.761  -
Initial concentration H in curve 4  -0.0003   2.525E-02  9.9E-06   -0.727 -0.922 -0.946  0.576  0.789  0.864  -

New sigma = 1.43264633268352 
Diverging. Shift-cutting begins
Fraction  Sigma
0.5000    2.30572665130823 
0.2500    1.615643093377 
0.1250    1.42621550033238 
0.0625    1.38847585927162 
EDTAZnH New value = 19.0668
EDTAZn New value = 15.9676
EDTAZnH-1 New value = 4.3784
EDTAH2 New value = 0.6335
EDTAH2 New value = 0.6341
EDTAH2 New value = 0.6346
EDTAH2 New value = 0.635

Iteration 4 
                                                         standard  correlation
Parameter                           shift     new value  deviation coefficients
Log beta EDTAZnH                    0.1043    19.1711    0.0085     -
Log beta EDTAZn                     0.4073    16.3749    0.0214     0.801  -
Log beta EDTAZnH-1                  0.7619    5.1402     0.0365     0.786  0.982  -
Initial concentration H in curve 1  -0.0001   2.529E-02  4.2E-06   -0.511 -0.609 -0.624  -
Initial concentration H in curve 2  -0.0001   2.528E-02  6.0E-06   -0.673 -0.823 -0.843  0.527  -
Initial concentration H in curve 3  -0.0002   2.526E-02  8.1E-06   -0.719 -0.896 -0.918  0.573  0.774  -
Initial concentration H in curve 4  -0.0002   2.525E-02  1.0E-05   -0.732 -0.927 -0.950  0.592  0.801  0.873  -

New sigma = 1.42507264042554 
Diverging. Shift-cutting begins
Fraction  Sigma
0.5000    2.13964550440536 
0.2500    1.61994397625434 
0.1250    1.45810416211307 
0.0625    1.41085626035358 
0.0313    1.39650152141054 
0.0156    1.39169511016124 
0.0078    1.38988708808902 
0.0039    1.38913189362395 
0.0020    1.38879148503165 
0.0010    1.38863057482304 
Shift cutting by a factor of 1000 fails to improve the fit.
Refinement diverging
Parameter values are now those for the previous refinement cycle.~
