after 65 cyclesĪnnihilation of the first spin contaminant: Job cpu time: 0 days 0 hours 5 minutes 0.5 seconds.įile lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 8 Scr= 1 after 257 cyclesĮrror termination via Lnk1e in /disc30/g98/l502.exe. This means that the Gaussian job terminated abnormally because an angle x in the z-matrix changed to become outside the allowed range of 0 > Convergence criterion not met. The lines above will be a z-matrix, above which will contain lines such asĪngle Alpha is outside the valid range of 0 to 180.Ĭonversion from Z-matrix to cartesian coordinates failed:ĬD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z Jĩ 9 H 8 0.962154( 8) 1 -1.879( 16) 2 0.000( 23) 0 If these methods fail, another option is to change the optimization method from the default to another type, such as opt=ef (if the number of variables is less than 50) or opt=gdiis (for floppy molecules).Īngle Alpha is outside the valid range of 0 to 180 Description of errorĪt the end of your output, you get a line such asĮrror termination via Lnk1e in /disc30/g98/l716.exe.In this case you should either formulate a better z-matrix or use the default redundant internal coordinates. This can cause the optimization algorithm to fail. If coordinates are specified with a z-matrix, it is easy to make poor choices which result in three of the four atoms used to define a torsion angle (also called a dihedral angle) being collinear, meaning the angle is close to 0 or 180 degrees. Rarely, the coordinate system itself may be at fault.In these cases, the forces are often converged, but the step sizes are not, and the final output will look like If you have a previous job, then usually Opt=ReadFC works well, but occasionally Opt=CalcFC, or rarely Opt=CalcAll are needed.
Gaussian 09w error 2066 series#
One can carry out a series of linked jobs using -Link1. This typically manifests itself when the force constants vary a lot between levels, or if there is a large geometry change during the optimization. If your starting force constants matrix (Hessian) is poor, use a better one.It is probably not too expensive at the HF or DFT level of theory. It may also be a good idea to use opt=CalcFC in these situations if it is not too expensive. However, if it looks as if the structure is converging to what you want, as seen in your visualizer of choice, then restart the optimization from the last step, for example by using geom=allcheck in the route line. If your initial starting structure is not good, can you provide a better starting structure? For example, optimize the structure at a lower level of theory and use that as the new starting structure.Geometry optimizations usually fail to converge for one of these reasons: The most common cause is that a geometry optimization has not converged. This means that the Gaussian job terminated abnormally for some reason internal to Gaussian.
Try using a smaller basis set.Īt the end of your output, you get lines such asĮrror termination request processed by link 9999.Įrror termination via Lnk1e in /disc30/g98/l9999.exe.Ī few pages above, the following lines appear:
Job cpu time: 0 days 0 hours 26 minutes 18.3 seconds.Įlapsed time: 0 days 0 hours 6 minutes 43.3 seconds. Normally Gaussian will terminate with a line such as
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