Hello everybody,

In Material Studio, I run a calculation for geometry optimization using dmol3.
After 46 hours it failes.
it show "'Error: Overlap matrix is not positive definite. This most likely means the basis set contains linear dependencies.Consider increasing the atomic cutoff parameter or changing the basis set'"
can anyone please tell me why this problem arise? and how to solve it?
....

If your opinion is that I change basis set or orbital cutoff, it will take time for me because I have to change basis set or orbital cutoff for the other 15 orientations that were successfully calculated. On the other hand, I want to compare the adsorption energy of different orientations, they must have the same basis set and orbital cutoff.  So what do you recommend?

***I have attached the file.