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Different initial guess and bond length lead to different results?

ganymede
ganymede1314520@gmail.com

Dear Firefly developers and users:

I have made a computation (optimization ) about the XeF2. First, i used the default HUCKEL guess, i got the final boodlenth: 1.976A. TOTAL ENERGY = -528.8432376992 (I used the def2-QZVP basis for all atoms)

Then, i used the above result to generate the initial guess orbits, then re-run the optimization ,finally i got the bondlenth 1.955A . TOTAL ENERGY = -522.9260128526

Why i got so different results? The last result seems to be right or the default huckel guess ?
Is there any suggestions about my calculations?
How could i get the same answer?

PS :my input files

This message contains the 12 kb attachment
[ xef2.rar ] inpuy files

[ This message was edited on Thu Jun 18 '09 at 4:40pm by the author ]

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