|Posted on Tuesday, February 14, 2017 - 3:16 pm: |
We have encountered a problem with fixing bond lengths when conducting transition state optimizations by applying the ModRedundant keyword. Included below are an example of the initial input line and the error message we receive. The common error is 'Unable to guess type of coordinate with centers.' We appreciate any troubleshooting tips you may have.
Example line of code:
#N B3LYP/6-31G(d) OPT=(TS,gediis,EstmFC,ModRedundant,NoEigentest) Test
The following ModRedundant input section has been read:
Unable to guess type of coordinate with centers 1 2 1 23.
Unable to guess type of coordinate with centers 1
Error termination via Lnk1e in /software/g09/l101.exe at Mon Feb 13 20:04:00 2017.
Job cpu time: 0 days 0 hours 0 minutes 7.6 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1