____________________________________________________________________________
 |                                                                            |
 |      E V A L   -  Internals and their errors from Cartesians               |
 |____________________________________________________________________________|
  version 12.X.2012                                            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.               


 !
 ! pyrimidine, r_s coordinates
 !

 INPUT CARTESIANS:

 N'        -1.19820  0.00130     0.68480  0.00220     0.00000  0.00000
 C(2)       0.00000  0.00000     1.27910  0.00120     0.00000  0.00000
 N          1.19820  0.00130     0.68480  0.00220     0.00000  0.00000
 C(4)       1.18430  0.00130    -0.64680  0.00230     0.00000  0.00000
 C(5)       0.00000  0.00000    -1.38040  0.00110     0.00000  0.00000
 C(6)      -1.18430  0.00130    -0.64680  0.00230     0.00000  0.00000

 CALCULATED INTERNALS:

 !
 !  Bond lengths
 !
             C(2)  N       =    1.33749 +- 0.00161     
             N     C(4)    =    1.33167 +- 0.00318     
             C(4)  C(5)    =    1.39310 +- 0.00174     
 !
 !  Bond angles
 !
       N'    C(2)  N       =  127.23773 +- 0.15482     
       C(2)  N     C(4)    =  115.78307 +- 0.13683     ! comments can also be placed here
       N     C(4)  C(5)    =  122.37370 +- 0.13530     
       C(4)  C(5)  C(6)    =  116.44873 +- 0.14294     
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