I have been performing isodesmic reaction calculations and one of my molecules is Fluoroform. It has already been optimized and its frequencies checked at the HF level of theory. However, when I went to calculate the energy at B3LYP/6‐311+G(3df,2p) I received an error. I have isolated my error to the route section.

Below is my input file:

#T B3LYP/6‐311+G(3df,2p) Temperature =0

Optimization of Fluoroform

0 1
F     1    B1
F     1    B2   2    A1
F     1    B3   2    A2   3    D1
H     1    B4   2    A3   3    D2

B1  1.490000000
B2  1.490000000
B3  1.490000000
B4  1.090000000
A1  109.4712206
A2  109.4712206
A3  109.4712206
D1 -120.0000000
D2  120.0000000

Additionally, here is the error output Gaussian prints on termination:

QPErr --- A syntax error was detected in the input line.
 #T B3LYP/6â€311+G(3df,2p) Temperature =
 Last state= "GCL"
 TCursr=      3523 LCursr=        10
 Error termination via Lnk1e in /cluster/software/gaussian/gaussian-09-D.01/g09/l1.exe

1 Answer 1


As you can see in the error message

#T B3LYP/6â€311+G(3df,2p)

there is some Unicode garbage in your input file; the dash between the 6 and 3 isn't an ASCII dash. Deleting and replacing it should fix the problem.


Your Answer

By clicking “Post Your Answer”, you agree to our terms of service and acknowledge that you have read and understand our privacy policy and code of conduct.

Not the answer you're looking for? Browse other questions tagged or ask your own question.