CCL: Convergence failure -- run terminated

 Sent to CCL by: Saif Ullah [sullah||ruc.dk]
 Hi Kerwin,
           Thanks for useful suggestions.Yes, I am interested to optimize proton
 between formamide and amino residue. The system with charge neutral by removing
 one hydrogen from the Lysine sidechain, does work but I am also interested to
 optimize the geometry with charge on side chain amine of Lysine. I have set the
 charge to "1" and also multiplicity to "1", this input job
 is running at the
 moment.
 Saif
 Quoting Kerwin D Dobbs <Kerwin.D.Dobbs%x%usa.dupont.com>:
 > Sullah,
 >
 > I'm not a bio person, but it seems that you are looking at
 > the H-bond between formamide and a much larger molecule.
 > My guess is that this system should be charge neutral, and
 > all the electrons should be paired (closed-shell computation
 > rather than open-shell). Yet you have set the multiplicity
 > of the system to be a doublet:
 >
 >  Symbolic Z-matrix:
 >  Charge =  0 Multiplicity = 2
 >                            ^^^
 > If you want to see this calculation to completion, you need
 > to do 2 things. First, set the multiplicity to "1". Next, you
 > need to alter the structure of your "larger molecule" by
 > removing a hydrogen from the terminal amino group, i.e.:
 >
 > R-CH2-CH2-NH3  change to  R-CH2-CH2-NH2
 >
 > Now, if you truly mean for this amino group to have the extra
 > hydrogen, then the entire system must have a positive charge,
 > i.e.,
 >
 >  Symbolic Z-matrix:
 >  Charge =  1 Multiplicity = 1
 >
 > From my point-of-view, since you are doing a gas-phase
 > computation, then you should remove the extra hydrogen and
 > make the system neutral (Charge = 0).
 >
 > Kerwin
 > ========================================
 >  Kerwin Dobbs, Computational Chemist
 >  DuPont CR&D
 >  Information & Computing Technologies
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