Dear Sir,
Would you like to
gelp me a problem following:
I opt tertbuthylbromur (Me)3C-Br in H2O
from formular be optimized in gas phase with keywords:
# opt b3lyp/6-31+g(d) scrf=(solvent=water) nosymm
geom=connectivity
scf=tight
0
1
The program normally ended, but open file .out
the structure was broken C-Br bond.
Thanks
Best
regards.