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Contents of TAPE21Follows a survey of the sections and variables on TAPE21. Details may differ between different run types (SinglePoint, Frequencies...). Most items should be self-explanatory. Some are only significant for internal proceedings of the program and will not be explained in detail. The sections are described in an order that corresponds to the order in which they are generated and hence printed by the KF utility programs. However, the order of generation depends somewhat on the type of application, so some difference may be found when comparing to your own TAPE21 printout. Note that variable and section names may contain spaces: these are significant. A special section is the 'SUPERINDEX' section, which is in fact a table-of-contents that lists all the sections in the file, with technical information regarding their position on the file, the amount of data corresponding to that section and similar items. The SUPERINDEX section is not discussed further here. See the KF documentation for more details. Section GeneralSection Geometry Section Fragments Section AtomTypes Section Properties Section Basis Section Core Section Fit Section Num Int Params Section Symmetry Section Spin_orbit Section Energy Section Point_Charges Section GeoOpt Section TS Section LT Section IRC Section IRC_Forward Section IRC_Backward Section Freq Sections Ftyp n Sections Ftyp n? Section Freq Symmetry Sections X Sections Atyp n X Section LqbasxLqfitx_xyznuc Section GenptData Section Multipole matrix elements Section Irreducible matrix elements Section ETS | |