Convergence problems with Au cluster

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Forum Vet

8:06:19 PM PDT - Sat, Sep 9th 2017

Dear. Dr. Edoapra

  I recalculated this based on your input on macOS Sierra10.12.6 and Xcode8.3.3

with NWCHEM6.6, and got

 sigma= .10D-02 eFermi= -0.17997 T*S= -3.27E-07 nel(1)=  190.00 nel(

d= 0,ls=0.0,diis    14  ...  -1.76D-07  8.93D-06  2.16D-07    54.2

...

I think the calculations this time and last time perhaps both give unreliable results

because using quick guess may not mean the stationary point is being aproached.