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.


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