____________________________________________________________________________ | | | 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) C2H4O2 + H2O = C2 H8 O4 ! ! INPUT CARTESIANS: =Og 0.52545 0.00564 -1.42569 0.00077 0.24806 0.00142 HOg -0.12428 0.00480 1.36367 0.00169 0.34737 0.00163 9_O1 -2.18615 0.00081 -0.25507 0.00418 -0.21911 0.00086 CALCULATED INTERNALS: ! ! Bond lengths ! =Og 9_O1 = 2.99021 +- 0.00543 HOg 9_O1 = 2.68189 +- 0.00464 =Og HOg = 2.86575 +- 0.00247 ! calc OO in G ------------------------------------------------------------------------------