
 ##############################################################################
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 ##                                                                          ##
 ##             TINKER  ---  Software Tools for Molecular Design             ##
 ##                                                                          ##
 ##                          Version 4.1  June 2003                          ##
 ##                                                                          ##
 ##               Copyright (c)  Jay William Ponder  1990-2003               ##
 ##                            All Rights Reserved                           ##
 ##                                                                          ##
 ##############################################################################
 ##############################################################################


 Unit Cell Dimensions :      a    =    5.6280
                             b    =    5.6280
                             c    =    5.6280
                            Alpha =   90.0000
                            Beta  =   90.0000
                            Gamma =   90.0000

 ##############################################################################
 ##############################################################################
 ##                                                                          ##
 ##             TINKER  ---  Software Tools for Molecular Design             ##
 ##                                                                          ##
 ##                          Version 4.1  June 2003                          ##
 ##                                                                          ##
 ##               Copyright (c)  Jay William Ponder  1990-2003               ##
 ##                            All Rights Reserved                           ##
 ##                                                                          ##
 ##############################################################################
 ##############################################################################


 Unit Cell Dimensions :      a    =    5.6280
                             b    =    5.6280
                             c    =    5.6280
                            Alpha =   90.0000
                            Beta  =   90.0000
                            Gamma =   90.0000

 Space Group Symbol :            Fm3(-)m   

 Additional Atom Type Parameters :

     Type  Class  Symbol   Description            Atomic #    Mass   Valence

       1      1     Na+    Na+ Sodium Ion            11      22.990     0
       2      2     Cl-    Cl- Chloride Ion          17      35.453     0

 ##############################################################################
 ##############################################################################
 ##                                                                          ##
 ##             TINKER  ---  Software Tools for Molecular Design             ##
 ##                                                                          ##
 ##                          Version 4.1  June 2003                          ##
 ##                                                                          ##
 ##               Copyright (c)  Jay William Ponder  1990-2003               ##
 ##                            All Rights Reserved                           ##
 ##                                                                          ##
 ##############################################################################
 ##############################################################################


 Additional Atom Type Parameters :

     Type  Class  Symbol   Description            Atomic #    Mass   Valence

       1      1     Na+    Na+ Sodium Ion            11      22.990     0
       2      2     Cl-    Cl- Chloride Ion          17      35.453     0

 Additional van der Waals Parameters :

     Atom Class         Radius     Epsilon     Reduction

         1              3.3304      0.0028       0.000
         2              4.4172      0.1180       0.000

 Additional Atomic Partial Charge Parameters :

     Atom Type          Charge

         1              1.0000
         2             -1.0000

 Finite-Difference Truncated-Newton Conjugate-Gradient Optimization :

 Algorithm : DTNCG      Preconditioning : AUTO        RMS Grad : 0.10D-01

 TN Iter   F Value       G RMS     F Move    X Move   CG Iter   Solve   FG Call

     0   -745.7496      8.8724                                               1
     1   -751.0871      0.0002     5.3376    0.0000       1   TruncNewt      3

 TNCG  --  Normal Termination due to SmallGrad

 Unit Cell Dimensions :      a    =    5.6280
                             b    =    5.6280
                             c    =    5.6280
                            Alpha =   90.0000
                            Beta  =   90.0000
                            Gamma =   90.0000

 Optimally Conditioned Variable Metric Optimization :

 VM Iter    F Value       G RMS     F Move    X Move      Angle   FG Call

     0    -751.0871     12.0390                                        1
     1    -752.5921      2.7844     1.5050    0.0602     0.0000        3
     2    -752.7012      0.4060     0.1091    0.0113     0.0000        4
     3    -752.7035      0.0170     0.0023    0.0019     0.0001        5
     4    -752.7035      0.0001     0.0000    0.0001     0.0010        6

 OCVM  --  Normal Termination due to SmallGrad

 Finite-Difference Truncated-Newton Conjugate-Gradient Optimization :

 Algorithm : DTNCG      Preconditioning : AUTO        RMS Grad : 0.10D-01

 TN Iter   F Value       G RMS     F Move    X Move   CG Iter   Solve   FG Call

     1   -752.7035      5.4815                                               1
     2   -753.2485      3.2071     0.5450 3710.5428       8    NegCurve   2108

 TNCG  --  Incomplete Convergence due to IterLimit

 Unit Cell Dimensions :      a    =    5.6945
                             b    =    5.6945
                             c    =    5.6945
                            Alpha =   90.0000
                            Beta  =   90.0000
                            Gamma =   90.0000

 Optimally Conditioned Variable Metric Optimization :

 VM Iter    F Value       G RMS     F Move    X Move      Angle   FG Call

     0    -753.2485      5.6237                                        1
     1    -753.5099      3.3818     0.2613    0.0562     0.0000        2
     2    -753.7595      0.4881     0.2496    0.0211     0.0000        3
     3    -753.7643      0.0529     0.0048    0.0036     2.3071        4

 OCVM  --  Incomplete Convergence due to IterLimit

 Finite-Difference Truncated-Newton Conjugate-Gradient Optimization :

 Algorithm : DTNCG      Preconditioning : AUTO        RMS Grad : 0.10D-01

 TN Iter   F Value       G RMS     F Move    X Move   CG Iter   Solve   FG Call

     2   -753.7643      4.1540                                               1
     3   -754.2185      1.1239     0.4542    0.0299       2    NegCurve      5

 TNCG  --  Incomplete Convergence due to IterLimit

 Unit Cell Dimensions :      a    =    5.7505
                             b    =    5.7328
                             c    =    5.7328
                            Alpha =   90.0000
                            Beta  =   90.0000
                            Gamma =   90.0000

 Optimally Conditioned Variable Metric Optimization :

 VM Iter    F Value       G RMS     F Move    X Move      Angle   FG Call

     0    -754.2185      1.5355                                        1
     1    -754.2454      0.9068     0.0269    0.0154     0.0000        2
     2    -754.2616      0.0370     0.0162    0.0057     0.0000        3
     3    -754.2616      0.0009     0.0000    0.0003     3.1222        4

 OCVM  --  Normal Termination due to SmallGrad

 Finite-Difference Truncated-Newton Conjugate-Gradient Optimization :

 Algorithm : DTNCG      Preconditioning : AUTO        RMS Grad : 0.10D-01

 TN Iter   F Value       G RMS     F Move    X Move   CG Iter   Solve   FG Call

     3   -754.2616      1.6082                                               1
     4   -754.3418      0.5306     0.0802    0.0136       2    NegCurve      5

 TNCG  --  Incomplete Convergence due to IterLimit

 Unit Cell Dimensions :      a    =    5.7591
                             b    =    5.7481
                             c    =    5.7481
                            Alpha =   90.0000
                            Beta  =   90.0000
                            Gamma =   90.0000

 Optimally Conditioned Variable Metric Optimization :

 VM Iter    F Value       G RMS     F Move    X Move      Angle   FG Call

     0    -754.3418      0.7846                                        1
     1    -754.3489      0.4714     0.0071    0.0078     0.0000        2
     2    -754.3532      0.0099     0.0043    0.0029     0.0000        3

 OCVM  --  Normal Termination due to SmallGrad

 Finite-Difference Truncated-Newton Conjugate-Gradient Optimization :

 Algorithm : DTNCG      Preconditioning : AUTO        RMS Grad : 0.10D-01

 TN Iter   F Value       G RMS     F Move    X Move   CG Iter   Solve   FG Call

     4   -754.3532      0.8558                                               1
     5   -754.3714      0.2095     0.0182    0.0057       2    NegCurve      5

 TNCG  --  Incomplete Convergence due to IterLimit

 Unit Cell Dimensions :      a    =    5.7638
                             b    =    5.7560
                             c    =    5.7560
                            Alpha =   90.0000
                            Beta  =   90.0000
                            Gamma =   90.0000

 Optimally Conditioned Variable Metric Optimization :

 VM Iter    F Value       G RMS     F Move    X Move      Angle   FG Call

     0    -754.3714      0.4339                                        1
     1    -754.3737      0.2582     0.0023    0.0043     0.0000        2
     2    -754.3749      0.0031     0.0013    0.0016     0.0000        3

 OCVM  --  Normal Termination due to SmallGrad

 Finite-Difference Truncated-Newton Conjugate-Gradient Optimization :

 Algorithm : DTNCG      Preconditioning : AUTO        RMS Grad : 0.10D-01

 TN Iter   F Value       G RMS     F Move    X Move   CG Iter   Solve   FG Call

     5   -754.3749      0.3735                                               1
     6   -754.3782      0.2197     0.0032 1589.2225       1    NegCurve    901

 TNCG  --  Incomplete Convergence due to IterLimit

 Unit Cell Dimensions :      a    =    5.7657
                             b    =    5.7606
                             c    =    5.7606
                            Alpha =   90.0000
                            Beta  =   90.0000
                            Gamma =   90.0000

 Optimally Conditioned Variable Metric Optimization :

 VM Iter    F Value       G RMS     F Move    X Move      Angle   FG Call

     0    -754.3782      0.3435                                        1
     1    -754.3800      0.1853     0.0018    0.0034     0.0000        2
     2    -754.3806      0.0027     0.0006    0.0012     0.0000        3

 OCVM  --  Normal Termination due to SmallGrad

 Finite-Difference Truncated-Newton Conjugate-Gradient Optimization :

 Algorithm : DTNCG      Preconditioning : AUTO        RMS Grad : 0.10D-01

 TN Iter   F Value       G RMS     F Move    X Move   CG Iter   Solve   FG Call

     6   -754.3806      0.1564                                               1
     7   -754.3814      0.0380     0.0008    0.0015       2    NegCurve      5

 TNCG  --  Incomplete Convergence due to IterLimit

 Unit Cell Dimensions :      a    =    5.7679
                             b    =    5.7607
                             c    =    5.7662
                            Alpha =   90.0000
                            Beta  =   90.0000
                            Gamma =   90.0000

 Optimally Conditioned Variable Metric Optimization :

 VM Iter    F Value       G RMS     F Move    X Move      Angle   FG Call

     0    -754.3814      0.1063                                        1
     1    -754.3816      0.0426     0.0002    0.0011     0.0000        2
     2    -754.3816      0.0011     0.0000    0.0003     0.0000        3

 OCVM  --  Normal Termination due to SmallGrad

 Finite-Difference Truncated-Newton Conjugate-Gradient Optimization :

 Algorithm : DTNCG      Preconditioning : AUTO        RMS Grad : 0.10D-01

 TN Iter   F Value       G RMS     F Move    X Move   CG Iter   Solve   FG Call

     7   -754.3816      0.0961                                               1
     8   -754.3819      0.0222     0.0002 3190.9858       3   BadIntpln   1826

 TNCG  --  Incomplete Convergence due to IterLimit

 Unit Cell Dimensions :      a    =    5.7674
                             b    =    5.7628
                             c    =    5.7664
                            Alpha =   90.0000
                            Beta  =   90.0000
                            Gamma =   90.0000

 Optimally Conditioned Variable Metric Optimization :

 VM Iter    F Value       G RMS     F Move    X Move      Angle   FG Call

     0    -754.3819      0.0814                                        1
     1    -754.3820      0.0254     0.0002    0.0008     0.0000        2
     2    -754.3820      0.0025     0.0000    0.0002     2.1380        3

 OCVM  --  Normal Termination due to SmallGrad

 Finite-Difference Truncated-Newton Conjugate-Gradient Optimization :

 Algorithm : DTNCG      Preconditioning : AUTO        RMS Grad : 0.10D-01

 TN Iter   F Value       G RMS     F Move    X Move   CG Iter   Solve   FG Call

     8   -754.3820      0.0442                                               1
     9   -754.3821      0.0106     0.0001    0.0008       2    NegCurve      5

 TNCG  --  Incomplete Convergence due to IterLimit

 Unit Cell Dimensions :      a    =    5.7668
                             b    =    5.7646
                             c    =    5.7663
                            Alpha =   90.0000
                            Beta  =   90.0000
                            Gamma =   90.0000

 Optimally Conditioned Variable Metric Optimization :

 VM Iter    F Value       G RMS     F Move    X Move      Angle   FG Call

     0    -754.3821      0.0256                                        1
     1    -754.3821      0.0060     0.0000    0.0003     0.0000        2

 OCVM  --  Normal Termination due to SmallGrad

 Finite-Difference Truncated-Newton Conjugate-Gradient Optimization :

 Algorithm : DTNCG      Preconditioning : AUTO        RMS Grad : 0.10D-01

 TN Iter   F Value       G RMS     F Move    X Move   CG Iter   Solve   FG Call

     9   -754.3821      0.0267                                               1
    10   -754.3821      0.0068     0.0000    0.0008       2    NegCurve      5

 TNCG  --  Normal Termination due to SmallGrad

 Unit Cell Dimensions :      a    =    5.7666
                             b    =    5.7652
                             c    =    5.7663
                            Alpha =   90.0000
                            Beta  =   90.0000
                            Gamma =   90.0000

 Optimally Conditioned Variable Metric Optimization :

 VM Iter    F Value       G RMS     F Move    X Move      Angle   FG Call

     0    -754.3821      0.0161                                        1
     1    -754.3821      0.0004     0.0000    0.0002     0.0000        2

 OCVM  --  Normal Termination due to SmallGrad

 Finite-Difference Truncated-Newton Conjugate-Gradient Optimization :

 Algorithm : DTNCG      Preconditioning : AUTO        RMS Grad : 0.10D-01

 TN Iter   F Value       G RMS     F Move    X Move   CG Iter   Solve   FG Call

    10   -754.3821      0.0168                                               1
    11   -754.3822      0.0039     0.0000    0.0008       2    NegCurve      5

 TNCG  --  Normal Termination due to SmallGrad

 Unit Cell Dimensions :      a    =    5.7664
                             b    =    5.7655
                             c    =    5.7662
                            Alpha =   90.0000
                            Beta  =   90.0000
                            Gamma =   90.0000

 Optimally Conditioned Variable Metric Optimization :

 VM Iter    F Value       G RMS     F Move    X Move      Angle   FG Call

     0    -754.3822      0.0101                                        1
     1    -754.3822      0.0006     0.0000    0.0001     0.0000        2

 OCVM  --  Normal Termination due to SmallGrad

 Finite-Difference Truncated-Newton Conjugate-Gradient Optimization :

 Algorithm : DTNCG      Preconditioning : AUTO        RMS Grad : 0.10D-01

 TN Iter   F Value       G RMS     F Move    X Move   CG Iter   Solve   FG Call

    11   -754.3822      0.0105                                               1
    12   -754.3822      0.0025     0.0000    0.0008       2    NegCurve      5

 TNCG  --  Normal Termination due to SmallGrad

 Unit Cell Dimensions :      a    =    5.7663
                             b    =    5.7657
                             c    =    5.7661
                            Alpha =   90.0000
                            Beta  =   90.0000
                            Gamma =   90.0000

 Final Potential Function Value :       -754.3822
 Final RMS Coordinate Gradient :           0.0025
 Final Coordinate Gradient Norm :          0.0070
 Final RMS Lattice Gradient :              0.0065
 Final Lattice Gradient Norm :             0.0159
