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 |                                                                            |
 |    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)      C2H4O2 + 1 x H2O = C2 H6 O3                      
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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  =        5616.60115000       3483.42895000       2285.79250000
  eX, eY, eZ  =           0.00091900          0.00099000          0.00056600
  IX, IY, IZ  =          89.97950814        145.08090050        221.09575077
 eIX,eIY,eIZ  =           0.00001472          0.00004123          0.00005475
  PX, PY, PZ  =         138.09857157         82.99717921          6.98232893

  Mass        =          78.03169340

 The isotopic species:

   X,  Y,  Z  =        5610.98410000       3266.82260000       2191.16920000
  eX, eY, eZ  =           0.00220000          0.00110000          0.00100000
  IX, IY, IZ  =          90.06958492        154.70047529        230.64353447
 eIX,eIY,eIZ  =           0.00003532          0.00005209          0.00010526
  PX, PY, PZ  =         147.63721241         83.00632205          7.06326287

  Mass change =           2.00424640
  Total mass  =          80.03593980
  M DM/(M+DM) =           1.95405640

 KRAITCHMAN RESULTS:

 Modified values used for PLANAR calculation:
 parent  IX,IY =         89.97950814        131.11624263  <-- Ib recalculated
 isotopicIX,IY =         90.06958492        140.57394954  <-- Ib recalculated

                            a                      b

      PLANAR:         2.19760  +- 0.00001    0.23811  +- 0.00005
 +Costain err.        2.19760  +- 0.00068    0.23811  +- 0.00630

                            a                      b                      c

   NONPLANAR:         2.20854  +- 0.00001    0.07405  +- 0.00029    0.21080  +- 0.00009
 +Costain err.        2.20854  +- 0.00068    0.07405  +- 0.02026    0.21080  +- 0.00712

                                                                R=  2.21981  +- 0.00117

 DIX,DIY,DIZ  =           0.09007678          9.61957479          9.54778369
 DPX,DPY,DPZ  =           9.53864085          0.00914284          0.08093394
 IXY,IXZ,IYZ  =         -55.10139236       -131.11624263        -76.01485027

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