____________________________________________________________________________ | | | E V A L - Internals and their errors from Cartesians | |____________________________________________________________________________| version 19.VI.2017 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. ! ! camphor: IUPAC numbering, r.s coordinates + Costain errors ! INPUT CARTESIANS: C1 0.20812 0.00724 -0.48859 0.00308 -0.55792 0.00270 C2 1.37924 0.00109 0.11396 0.01325 0.23220 0.00650 C3 0.76833 0.00195 1.27891 0.00117 1.04606 0.00143 C4 -0.70177 0.00214 1.21211 0.00124 0.61060 0.00246 C5 -0.75746 0.00201 1.73446 0.00088 -0.83736 0.00182 C6 -0.04169 0.03609 0.58438 0.00257 -1.63889 0.00092 C7 -0.93391 0.00162 -0.30413 0.00497 0.42459 0.00356 C8 -0.75700 0.00200 -1.12328 0.00135 1.72697 0.00088 C9 -2.31102 0.00065 -0.65997 0.00229 -0.14602 0.01036 C10 0.54276 0.00281 -1.87322 0.00082 -1.11149 0.00138 O 2.54186 0.00059 -0.21128 0.00717 0.23370 0.00648 CALCULATED INTERNALS: C1 C2 = 1.53586 +- 0.00853 C1 C6 = 1.54343 +- 0.00687 C1 C7 = 1.51776 +- 0.00633 C1 C10 = 1.52827 +- 0.00353 C2 C3 = 1.54683 +- 0.01065 C2 O = 1.20726 +- 0.00423 C3 C4 = 1.53469 +- 0.00289 C4 C5 = 1.54030 +- 0.00292 C4 C7 = 1.54514 +- 0.00507 C5 C6 = 1.57400 +- 0.01660 C7 C8 = 1.54871 +- 0.00413 C7 C9 = 1.53253 +- 0.00455 C6 C7 = 2.41732 +- 0.01386 C5 C7 = 2.40406 +- 0.00477 C2 C7 = 2.35849 +- 0.00321 C3 C7 = 2.40621 +- 0.00393 ! C2 C1 C6 = 102.18000 +- 1.11375 C2 C1 C7 = 101.13069 +- 0.29280 C2 C1 C10 = 112.01335 +- 0.58266 C6 C1 C7 = 104.30623 +- 1.15908 C6 C1 C10 = 114.30529 +- 0.29492 C7 C1 C10 = 120.62065 +- 0.36591 C1 C2 C3 = 105.36626 +- 0.31477 C1 C2 O = 128.99622 +- 0.91869 C3 C2 O = 125.63224 +- 0.71475 C2 C3 C4 = 101.31767 +- 0.17632 C3 C4 C5 = 106.65485 +- 0.15879 C3 C4 C7 = 102.75518 +- 0.13108 C5 C4 C7 = 102.36737 +- 0.18814 C4 C5 C6 = 102.38467 +- 0.21035 C1 C6 C5 = 102.99743 +- 0.52388 C1 C7 C4 = 94.82683 +- 0.25198 C1 C7 C8 = 113.21272 +- 0.26600 C1 C7 C9 = 114.00971 +- 0.45567 C4 C7 C8 = 113.61771 +- 0.25435 C4 C7 C9 = 114.05869 +- 0.25868 C8 C7 C9 = 107.03438 +- 0.37843 ! C1 C6 C5 C4 = 4.90364 +- 1.76790 C1 C2 C3 C4 = -0.43627 +- 0.56724 C10 C1 C7 C4 = 177.86082 +- 0.34348 C10 C1 C6 C5 = 163.96228 +- 0.96200 C10 C1 C2 C3 = -164.17411 +- 0.40471 C10 C1 C2 O = 16.63657 +- 1.12195 O C2 C1 C3 = -179.18932 +- 1.42422 ------------------------------------------------------------------------------