Dear Colluages

Hi

I am doing some simulations by MS 6, Dmol3. My question is about "Atomistic Trajectory Document. xtd" file producing in TS searching. I know we should use tools> reaction preview for .xtd file producing in TS searching. I have 2 initial and final structures that there are Oxygen atoms and molecule on the ZnO-G catalyst. When .xtd file is producing the Oxygen molecule placed in out of catalyst surface. I do not know what should I do? My IS and FS are wrong? I tried also for 5 IS and 5 FS structures and the .xtd files were same. I upload the IS, FS and also produced .xtd files for your kindly considering.

Please help me. I really need your help.

Sincerely Yours

Reza