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 |                                                                            |
 |      E V A L   -  Internals and their errors from Cartesians               |
 |____________________________________________________________________________|
  version 20.V.2020                                            Zbigniew KISIEL


 WARNING:

          The EVAL uncertainties are evaluated by assuming that
          the correlation matrix is a unit matrix.             

          The EVAL uncertainties may thus differ significantly 
          (but typically by not more than 30% either way)   
          from uncertainties in explicitly fitted internals    
          corresponding to the input Cartesians.               


 !     glycoaldehyde (H2O)_5
 !
 !

 INPUT CARTESIANS:

 =Og        0.84136  0.00977     0.03570  0.02144    -1.60694  0.00339
 HOg        1.54526  0.00699    -1.14279  0.00969     0.86206  0.01211
  9_O3     -0.59354  0.02079    -2.46170  0.00630    -0.55952  0.01850
 12_O4     -2.53562  0.00732    -0.90659  0.01778     0.37613  0.01548
 21_O5     -0.34945  0.03148     0.24774  0.03348     2.09354  0.00595
 18_O6     -0.09977  0.03110     2.55737  0.00833     0.52960  0.01869
 15_O2     -1.80972  0.00931     1.32616  0.01184    -1.24938  0.01218

 CALCULATED INTERNALS:

 !
 !  Bond lengths
 !
             HOg   21_O5   =    2.65331 +- 0.03005     
             HOg    9_O3   =    2.88702 +- 0.02026     
             =Og    9_O3   =    3.06481 +- 0.02210     
             =Og   15_O2   =    2.97008 +- 0.01614     
             21_O5 18_O6   =    2.80047 +- 0.03074     
             21_O5 12_O4   =    3.01020 +- 0.02919     
             12_O4 15_O2   =    2.85559 +- 0.02034     
             18_O6 15_O2   =    2.75764 +- 0.02558     
             12_O4  9_O3   =    2.65810 +- 0.02129     
             =Og   HOg     =    2.82494 +- 0.01504     ! calc OO in G
 !
 !  Bond angles
 !
       =Og   12_O4  9_O3   =   49.53514 +- 0.44219     
       HOg    9_O3 12_O4   =   95.77798 +- 0.51695     
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