Syntax error in the generated input file for G09 when switching to the optimization in Caresian coordinates after optmimization in normal coordinates crashes

[zarkoivkovicc]

Describe the bug
The input file for optimization of transition state for G09 in cartesian coordinates is not a valid input file for G09 program.
The problematic line is:
# External='xtb-gaussian' IOp(3/5=30) Opt=(TS, CalcFC, NoEigenTest, MaxCycles=100, MaxStep=10, NoTrustUpdate, NoMicro), maxcycles=3, maxstep=1, cartesian) Geom=ModRedun NoSymm
If I understand correctly the idea behind this input is to perform up to 3 steps of optimization in cartesian coordinates and then switch to the optimization in redundant internal coordinates. However, this input line is certainly not correct. This later results in the assertion error as autodE can't extract coordinates from this job, because the job crashed due to invalid input file.

To Reproduce
You need to call TS optimization on a structure that fails TS optimization and causes gaussian to crash, probably due to some bond angles and torsion angles being aroung 180°. As optimization is stochastic in nature, it's hard to reproduce directly. I upload the generated Gaussian input files. I think the code of writing the problematic input file for optimization in cartesian coordinates that's triggered when this type of optimization fails is what's causing this issue and not the part of the code that raises asssertion error.

Expected behavior
I am not aware of the way to generate a single gaussian input line that does up to maxcycle steps in cartesian coordinates and then switch to redundant internal coordinates for up to different MaxCycles steps. On the other hand, I am not sure if that was the idea behind this input. Perhaps the idea was to just do the optimization in Cartiesian coordinates and generate another input file and another calculation for optimization in internal coordinates later. In that case the fix is easy, the previous part of the input line should be removed.

Environment

• Operating System: Linux Ubunutu
• Python version: 3.11
• autodE version: 1.4.4

Additional context
I had to change the exetension of input files to .com.log as .com file extension isn't support in GitHub issues.

TS_ts_guess_ts_guess_ts_g094_cartesian.log
TS_ts_guess_ts_guess_ts_g094_hess.log
TS_ts_guess_ts_guess_ts_g094_hess.com.log
TS_ts_guess_ts_guess_ts_g094.com.log
TS_ts_guess_ts_guess_ts_g094_cartesian.com.log

TS_ts_guess_ts_guess_ts_g094.log

[zarkoivkovicc]

Closely related to #355