I used Gaussian16C01 to calculate the optimization and frequency analysis of the linear molecule acetylene, and the goodvibes program seems to have an error when parsing the C2H2.log of the output file.
The last line of the log file shows that the Rotational constants are: Rotational constants (GHZ): ************ 35.27546 35.27546. An error is reported after using goodvibes:
"Combining final single point energy with thermal corrections. [Gaussian C2H2.log ERROR] Encountered error when parsing.
[Gaussian C2H2.log ERROR] Last line read: Rotational constants (GHZ): ************ 35.27546 35.27546"
When I replace"************ 35.27546 35.27546" with "0.0 35.27546 35.27546", it appears in the generated csv file
"---- Caution! Potential invalid calculation of linear molecule from Gaussian"
When I replace "************ 35.27546 35.27546" with "49.88703" (root mean square of"0.0 35.27546 35.27546"), I get the same error
"Combining final single point energy with thermal corrections. [Gaussian C2H2.log ERROR] Encountered error when parsing.
[Gaussian C2H2.log ERROR] Last line read: Rotational constants (GHZ): 49.88703"
QuantumicGuy
commented
2 months ago
Hi,
I used Gaussian16C01 to calculate the optimization and frequency analysis of the linear molecule acetylene, and the goodvibes program seems to have an error when parsing the C2H2.log of the output file. The last line of the log file shows that the Rotational constants are:
Rotational constants (GHZ): ************ 35.27546 35.27546. An error is reported after using goodvibes:When I replace
"************ 35.27546 35.27546"with"0.0 35.27546 35.27546", it appears in the generated csv file"---- Caution! Potential invalid calculation of linear molecule from Gaussian"When I replace"************ 35.27546 35.27546"with"49.88703"(root mean square of"0.0 35.27546 35.27546"), I get the same errorMany thanks C2H2.log