____________________________________________________________________________
 |                                                                            |
 |    KRA  -  SINGLE ISOTOPIC SUBSTITUTION - Various permutations             |
 |            of Kraitchman's equations for symmetric/asymmetric tops         |
 |____________________________________________________________________________|
  version 4a.IV.2017                                           Zbigniew KISIEL

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     glycoaldehyde (H2O)_2    C2H4O2 + 2 x H2O = C2 H8 O4                      
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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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   O(1)                                                                         
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 The parent species:

   X,  Y,  Z  =        3146.68195000       1986.49745000       1425.14872500
  eX, eY, eZ  =           0.00127300          0.00078100          0.00068900
  IX, IY, IZ  =         160.60695581        254.40707659        354.61492547
 eIX,eIY,eIZ  =           0.00006497          0.00010002          0.00017144
  PX, PY, PZ  =         224.20752312        130.40740235         30.19955346

  Mass        =          96.04225800

 The isotopic species:

   X,  Y,  Z  =        3061.28155000       1940.98725000       1390.72060000
  eX, eY, eZ  =           0.00145000          0.00111000          0.00156200
  IX, IY, IZ  =         165.08739907        260.37214253        363.39363126
 eIX,eIY,eIZ  =           0.00007819          0.00014890          0.00040815
  PX, PY, PZ  =         229.33918736        134.05444390         31.03295517

  Mass change =           2.00424640
  Total mass  =          98.04650440
  M DM/(M+DM) =           1.96327601

 KRAITCHMAN RESULTS:

 Modified values used for PLANAR calculation:
 parent  IX,IY =        160.60695581        194.00796966  <-- Ib recalculated
 isotopicIX,IY =        165.08739907        198.30623219  <-- Ib recalculated

                            a                      b

      PLANAR:         1.37683  +- 0.00007    1.60493  +- 0.00002
 +Costain err.        1.37683  +- 0.00109    1.60493  +- 0.00093

                            a                      b                      c

   NONPLANAR:         1.58158  +- 0.00004    1.39390  +- 0.00005    0.67200  +- 0.00010
 +Costain err.        1.58158  +- 0.00095    1.39390  +- 0.00108    0.67200  +- 0.00223

                                                                R=  2.21268  +- 0.00118

 DIX,DIY,DIZ  =           4.48044325          5.96506594          8.77870579
 DPX,DPY,DPZ  =           5.13166424          3.64704155          0.83340170
 IXY,IXZ,IYZ  =         -93.80012077       -194.00796966       -100.20784888

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   O(2)                                                                         
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 The parent species:

   X,  Y,  Z  =        3146.68195000       1986.49745000       1425.14872500
  eX, eY, eZ  =           0.00127300          0.00078100          0.00068900
  IX, IY, IZ  =         160.60695581        254.40707659        354.61492547
 eIX,eIY,eIZ  =           0.00006497          0.00010002          0.00017144
  PX, PY, PZ  =         224.20752312        130.40740235         30.19955346

  Mass        =          96.04225800

 The isotopic species:

   X,  Y,  Z  =        3100.27545000       1915.81710000       1382.11555000
  eX, eY, eZ  =           0.00279700          0.00173300          0.00218300
  IX, IY, IZ  =         163.01100243        263.79293143        365.65611963
 eIX,eIY,eIZ  =           0.00014706          0.00023862          0.00057754
  PX, PY, PZ  =         233.21902432        132.43709531         30.57390711

  Mass change =           2.00424640
  Total mass  =          98.04650440
  M DM/(M+DM) =           1.96327601

 KRAITCHMAN RESULTS:

 Modified values used for PLANAR calculation:
 parent  IX,IY =        160.60695581        194.00796966  <-- Ib recalculated
 isotopicIX,IY =        163.01100243        202.64511721  <-- Ib recalculated

                            a                      b

      PLANAR:         2.02057  +- 0.00007    1.24143  +- 0.00004
 +Costain err.        2.02057  +- 0.00075    1.24143  +- 0.00121

                            a                      b                      c

   NONPLANAR:         2.11708  +- 0.00004    1.06251  +- 0.00009    0.45119  +- 0.00020
 +Costain err.        2.11708  +- 0.00071    1.06251  +- 0.00141    0.45119  +- 0.00333

                                                                R=  2.41134  +- 0.00108

 DIX,DIY,DIZ  =           2.40404661          9.38585485         11.04119416
 DPX,DPY,DPZ  =           9.01150120          2.02969296          0.37435365
 IXY,IXZ,IYZ  =         -93.80012077       -194.00796966       -100.20784888

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