Difference in geometry (and energy) when using the bash export XTBPATH option.

[jonathan-schoeps]

Describe the bug
If a xtb calculation is done with export XTBPATH (to the corresponding xtb source directory), the optimized structure differs from the optimized geometry without the environment variable . This bug was tested with GFN2-xTB.
Probably,xtb infers some information from the xtb source folder where the expot XTBPATH pointed to, e.g. the param_gfn2-xtb.txt file.
The same bug occurred when I used the gfortran compiler.

To Reproduce
Steps to reproduce the behaviour:

1. happens with input

Input Geometry

9
!xtb opt test
O    -1.1712    0.2997    0.0
C    -0.0463    -0.5665    0.0
C     1.2175     0.2668    0.0
H    -0.0958    -1.212    0.8819
H    -0.0952    -1.1938    -0.8946
H     2.105    -0.372    -0.0177
H     1.2426    0.9307    -0.8704
H     1.2616    0.9052    0.8886
H    -1.1291    0.8364    0.8099

2. run xtb with export XTBPATH enabled

Output with `export XTBPATH` enabled

xtbout.txt

3. run xtb without export XTBPATH enabled

Output without `export XTBPATH` enabled

xtbout.txt

Expected behaviour
It should not make a difference if I enable the export XTBPATH in the ~/.bashrc or not.
The differences in the geometries are larger than a threshold of 10⁻⁴ Angstroem.

Additional context
The first idea is that the existing param_gfn2-xtb.txt file is read when using the export XTBPATH option and consequently the parameters differ from the hard coded parameters and a different geometry is obtained.

[marcelmbn]

I just vimdiff'ed both outputs and found different setup values for maxmium RF displ., Hlow (freq-cutoff), and S6 in model hess..
According to the vimdiff, the initial single-point energy and gradient are identical, but the first optimization step alreads leads to a different gradient.
Has anybody seen this already somewhere, @Albkat @cplett @Thomas3R?