Could not parse Gaussian output file for constrained geometry optimisation correctly

[xinglong-zhang]

While trying to use goodvibes to parse the thermochemistry data from Gaussian output file for constrained geometry optimisation, the following error arises:

Error output: [Gaussian TS_5coord_L2_subst_opt.log ERROR] Encountered error when parsing.
[Gaussian TS_5coord_L2_subst_opt.log ERROR] Last line read: A A A

Traceback (most recent call last):
File "/Users/xinglongzhang/miniconda3/envs/pyatoms-dev/bin/goodvibes", line 8, in
sys.exit(main())
File "/Users/xinglongzhang/miniconda3/envs/pyatoms-dev/lib/python3.10/site-packages/goodvibes/GoodVibes.py", line 1038, in main
bbe = calc_bbe(file, options.QS, options.QH, options.S_freq_cutoff, options.H_freq_cutoff, options.temperature,
File "/Users/xinglongzhang/miniconda3/envs/pyatoms-dev/lib/python3.10/site-packages/goodvibes/thermo.py", line 409, in init
self.xyz = getoutData(file)
File "/Users/xinglongzhang/miniconda3/envs/pyatoms-dev/lib/python3.10/site-packages/goodvibes/io.py", line 99, in init
data = ccread(filename)
File "/Users/xinglongzhang/miniconda3/envs/pyatoms-dev/lib/python3.10/site-packages/cclib/io/ccio.py", line 188, in ccread
return log.parse()
File "/Users/xinglongzhang/miniconda3/envs/pyatoms-dev/lib/python3.10/site-packages/cclib/parser/logfileparser.py", line 171, in parse
self.extract(self.inputfile, line)
File "/Users/xinglongzhang/miniconda3/envs/pyatoms-dev/lib/python3.10/site-packages/cclib/parser/gaussianparser.py", line 1476, in extract
numbers = [float(s) for s in line[10:].split()]
File "/Users/xinglongzhang/miniconda3/envs/pyatoms-dev/lib/python3.10/site-packages/cclib/parser/gaussianparser.py", line 1476, in
numbers = [float(s) for s in line[10:].split()]
ValueError: could not convert string to float: 'A'

The output file is attached.
test.log

[dosshubha]

You can try to run the constrained optimization using the opt=modredundant in the route section and then freezing the atoms in the section following the geometry specifications. This might solve the parsing issue!