Dear Research Gate Members,

I am roughly familiar with the Gaussian09 software suite, but I am stumbling upon a problem. I am trying to generate a PES using the scan option by modifying the metal ion position after optimizing the geometry and allowing the crown ether, C8O4, to optimize at that specific geometry. In other words, I want to see the crown ether's response upon pulling the metal ion from the center, thus, verifying the initial optimized geometry is at a true local minimum. However, I have run the calculation and used Gaussview05 to visualize the PES, it only reports the initial optimized geometry and no other geometries. Please see the attached documents for more information. This calculation is a preliminary "tutorial" for another crown ether-like structure containing a phenyl substituent.

Thank you all for your time and effort,

Moe.

P.S. I find this line in the output file; it seems that Gaussian is not using the input I am asking. This is contradictory to what is written in the input file:

The following ModRedundant input section has been read:

X 29 0.0000 0.0000 0.0000 B

P.S.S. I am a grad student, so please be gentle.