More shell information

Shell no. 1 Resolution limits : for data normalisation : 36.96 to 2.800 Ang. for basis-set selection : 36.96 to 3.500 Ang. for likelihood evaluation : 36.96 to 2.800 Ang.


Refinement of overall scale ; starting from 2.6478322E+00 Refinement of fragment imperfection temperature ; starting from 3.2960755E+00 No refinement of missing atoms scale ; fixed at 1.0000000E+00 No refinement of missing atoms temperature ; fixed at 0.0000000E+00 No refinement of missing atoms imperfection scale ; fixed at 1.0000000E+00 No refinement of missing atoms imperfection temperature; fixed at 0.0000000E+00 Refinement of solvent scale ; starting from 9.5510172E-01 Refinement of solvent temperature ; starting from 7.8076649E+01 No refinement of solvent imperfection scale ; fixed at 1.0000000E+00 Refinement of solvent imperfection temperature ; starting from 9.1107635E+00 No refinement of overall temperature ; fixed at 0.0000000E+00 Refinement of anisotropic temperature ; starting from -1.0269938E-01 0.0000000E+00 0.0000000E+00 -1.0269938E-01 0.0000000E+00 2.0539876E-01