Strange/unexpected behaviour when running dft job for propane(C3H8)


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Forum Vet
Moritiz.
please
1) delete the symmetry c2v line from your input file
and
2)
atom 2 and 3 of your xyz file have the very same coordinates
C 1.2681 -0.2626 0.0000
C 1.2681 -0.2626 0.0000
You might to change the x coordinate of atom number 3

C 0.0000 0.5863 0.0000
C 1.2681 -0.2626 0.0000
C -1.2681 -0.2626 0.0000
H 0.0000 1.2449 0.8760
H -0.0003 1.2453 -0.8758
H -2.1576 0.3743 0.0000
H 2.1576 0.3743 0.0000
H -1.3271 -0.9014 0.8800
H -1.3271 -0.9014 -0.8800
H 1.3271 -0.9014 -0.8800
H 1.3272 -0.9014 0.8800