Followings are examples of the usage of GPOP tools for examination of intramolecular rotation etc.
gpop-win32-binary) and all sample files (in
gpop/sample) to the current directory.
etp500_.mod) must have been created in the current directory.
etp500.gpo, is a GPOP format file containing essential results extracted from
etp500.log. A GPOP format file is an ASCII text file and may be viewed with text editors. This file only may be usefull for some purposes: for example, the value of
jobInfosblock is the final SCF/DFT energy at optimized geometry.
Calculation of properties of an intramolecular rotation
base file name: etp500 moiety-1: 8-9 moiety-2: 1-2-3-4-5-6-7 two moieties are whole molecule. dihedral angle between moieties 1 and 2: 71.4081 [moiety-1] appI[amuA2]: 24.05850766 appB[cm-1]: 0.70069305 --- symmetric top --- symRedI[amuA2]: 6.66957233 symRedB[cm-1]: 2.52754274 --- asymmetric top --- asmRedI[amuA2]: 7.46994390 asmRedB[cm-1]: 2.25672767 [moiety-2] appI[amuA2]: 37.50552344 appB[cm-1]: 0.44947057 --- symmetric top --- symRedI[amuA2]: -4.75414496 symRedB[cm-1]: -3.54588033 --- asymmetric top --- asmRedI[amuA2]: 7.46994389 asmRedB[cm-1]: 2.25672767 [most resembling vibrations] mode-001: 0.99820037 mode-010: 0.53138804 mode-004: 0.46718380 mode-009: 0.29262286 mode-020: 0.24449702
[moiety-1]section. The reduced moment of inertia for rotation around C–O bond is 7.470 amu Å2, or the corresponding rotational constant is 2.257 cm–1. Also the last
[most resembling vibrations]section indicate that the rotation around C–O bond well resembles the vibrational mode #1.