____________________________________________________________________________
 |                                                                            |
 |    KRA  -  SINGLE ISOTOPIC SUBSTITUTION - Various permutations             |
 |            of Kraitchman's equations for symmetric/asymmetric tops         |
 |____________________________________________________________________________|
  version 14.X.2002                                            Zbigniew KISIEL

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     PYRIMIDINE                                                                
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   parent species                                                               
                                                                                

 Planar calculation will be made from I.a and I.b =  I.c - I.a

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   C(4)                                                                         
                                                                                
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 ======>  The common species:

   X,  Y,  Z  =        6276.82802000       6067.16590000       3084.44917000
  dX, dY, dZ  =            .00019000           .00018000           .00017000
  IX, IY, IZ  =          80.51504174         83.29738766        163.84743017
 dIX,dIY,dIZ  =            .00000244           .00000247           .00000903
 Mass        =    80.03744960

 ======>  The isotopic species:

   X,  Y,  Z  =        6256.10200000       5957.23100000       3050.84600000
  dX, dY, dZ  =            .00400000           .00400000           .00800000
  IX, IY, IZ  =          80.78178233         84.83455988        165.65210764
 dIX,dIY,dIZ  =            .00005165           .00005696           .00043438
 Mass change =     1.00335440
 Total mass  =    81.04080400

   KRAITCHMAN'S RESULTS 

      PLANAR:    a=   1.18536  +- .00017    b=    .64508  +- .00007
 +Costain err.   a=   1.18536  +- .00128    b=    .64508  +- .00233

   NONPLANAR:    a=   1.18434  +- .00010    b=    .64694  +- .00027
                 c=    .01986*i+- .00573                            R= 1.34937
 +Costain err.   a=   1.18434  +- .00127    b=    .64694  +- .00233  +- .00193
                 c=    .01986*i+- .07576

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   C(2)                                                                         
                                                                                
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 ======>  The common species:

   X,  Y,  Z  =        6276.82802000       6067.16590000       3084.44917000
  dX, dY, dZ  =            .00019000           .00018000           .00017000
  IX, IY, IZ  =          80.51504174         83.29738766        163.84743017
 dIX,dIY,dIZ  =            .00000244           .00000247           .00000903
 Mass        =    80.03744960

 ======>  The isotopic species:

   X,  Y,  Z  =        6152.68400000       6067.55400000       3054.27100000
  dX, dY, dZ  =            .00400000           .00300000           .02100000
  IX, IY, IZ  =          82.13961094         83.29205970        165.46634860
 dIX,dIY,dIZ  =            .00005340           .00004118           .00113768
 Mass change =     1.00335440
 Total mass  =    81.04080400

   KRAITCHMAN'S RESULTS 

      PLANAR:    a=    .04914*i+- .00495    b=   1.27912  +- .00026
 +Costain err.   a=    .04914*i+- .03093    b=   1.27912  +- .00120

   NONPLANAR:    a=    .04801*i+- .00249    b=   1.27908  +- .00026
                 c=    .01289  +- .02276                            R= 1.27824
 +Costain err.   a=    .04801*i+- .03134    b=   1.27908  +- .00120  +- .00206
                 c=    .01289  +- .11857

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   C(5)                                                                         
                                                                                
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 ======>  The common species:

   X,  Y,  Z  =        6276.82802000       6067.16590000       3084.44917000
  dX, dY, dZ  =            .00019000           .00018000           .00017000
  IX, IY, IZ  =          80.51504174         83.29738766        163.84743017
 dIX,dIY,dIZ  =            .00000244           .00000247           .00000903
 Mass        =    80.03744960

 ======>  The isotopic species:

   X,  Y,  Z  =        6132.82000000       6067.37500000       3049.33000000
  dX, dY, dZ  =            .00300000           .00200000           .03000000
  IX, IY, IZ  =          82.40565841         83.29451699        165.73446298
 dIX,dIY,dIZ  =            .00004031           .00002746           .00163053
 Mass change =     1.00335440
 Total mass  =    81.04080400

   KRAITCHMAN'S RESULTS 

      PLANAR:    a=    .03449*i+- .00785    b=   1.38040  +- .00040
 +Costain err.   a=    .03449*i+- .04419    b=   1.38040  +- .00116

   NONPLANAR:    a=    .03231*i+- .00408    b=   1.38034  +- .00036
                 c=    .01919  +- .02195                            R= 1.38009
 +Costain err.   a=    .03231*i+- .04660    b=   1.38034  +- .00114  +- .00194
                 c=    .01919  +- .08119

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   N                                                                            
                                                                                
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 ======>  The common species:

   X,  Y,  Z  =        6276.82802000       6067.16590000       3084.44917000
  dX, dY, dZ  =            .00019000           .00018000           .00017000
  IX, IY, IZ  =          80.51504174         83.29738766        163.84743017
 dIX,dIY,dIZ  =            .00000244           .00000247           .00000903
 Mass        =    80.03744960

 ======>  The isotopic species:

   X,  Y,  Z  =        6253.96200000       5954.15800000       3049.54100000
  dX, dY, dZ  =            .00400000           .00400000           .00700000
  IX, IY, IZ  =          80.80942449         84.87834384        165.72299569
 dIX,dIY,dIZ  =            .00005169           .00005702           .00038041
 Mass change =      .99703330
 Total mass  =    81.03448290

   KRAITCHMAN'S RESULTS 

      PLANAR:    a=   1.19911  +- .00015    b=    .68316  +- .00007
 +Costain err.   a=   1.19911  +- .00126    b=    .68316  +- .00220

   NONPLANAR:    a=   1.19816  +- .00009    b=    .68483  +- .00023
                 c=    .01085*i+- .00929                            R= 1.38002
 +Costain err.   a=   1.19816  +- .00125    b=    .68483  +- .00220  +- .00189
                 c=    .01085*i+- .13860

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