
Hyperquad (version 6  0  1 )
Data from: D:\...\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

Sigma = 0.271562865319745 

Iteration 1 
                                         standard  correlation
Parameter           shift     new value  deviation coefficients
Log beta EDTAZnH    -0.0046   19.2454    0.0012     -
Log beta EDTAZn     -0.0057   16.2443    0.0013     0.498  -
Log beta EDTAZnH-1  -0.0289   4.6211     0.0016     0.395  0.794  -

New sigma = 0.246102855426179 

Iteration 2 
                                         standard  correlation
Parameter           shift     new value  deviation coefficients
Log beta EDTAZnH    0.0000    19.248     0.0011     -
Log beta EDTAZn     0.0000    16.2475    0.0012     0.497  -
Log beta EDTAZnH-1  -0.0001   4.6373     0.0015     0.394  0.793  -

New sigma = 0.246102279251843 
Refinement converged

Hyperquad (version 6  0  1 )
Refinement Concluded at 06/09/2024 14:46:11
Data from: D:\...\HQD2013 - 4 tit\ZnEDTA.HQD ( modified)
Project title: Zn-EDTA simulations
Execution time 0.04 secs
2 iterations. Sigma = 0.246
Refinement converged successfully

                     Standard
Log beta   Value     Deviation Comment
H-1        -13.78              constant
EDTAH       10.19              constant
EDTAH2      16.32              constant
EDTAH3      19.01              constant
EDTAH4      21.01              constant
EDTAH5      22.51              constant
ZnH-1      -9.15               constant
ZnH-2      -17.1               constant
ZnH-3      -28.39              constant
ZnH-4      -40.71              constant
Zn2H-1     -8.89               constant
Zn2H-6     -57.53              constant
EDTAZnH    19.248    0.0011
EDTAZn     16.2475   0.0012
EDTAZnH-1  4.6374    0.0015

Correlation coefficients
  2   0.497
  3   0.394   0.793
        1       2
Parameter numbers
 1 EDTAZnH
 2 EDTAZn
 3 EDTAZnH-1
