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Geometry Optimization does not converged after many iterations

Amir Nasser Shamkhali
amir_n_shamkhali@yahoo.com


Dear All
I have a problem in structural optimization of a Mn complex. I have tested many basis sets and DFT functionals. But the RMS of gardient is not lowered than 0.0001000 and the following massage is appeared after 60 iterations:
         MAXIMUM GRADIENT =  0.0003210    RMS GRADIENT = 0.0001150
         HESSIAN UPDATED USING THE BFGS FORMULA
            ACTUAL ENERGY CHANGE WAS  -0.0000135315
         PREDICTED ENERGY CHANGE WAS  -0.0000097848 RATIO=  1.383
           GDIIS STEP HAS LENGTH         =   0.037744
         RADIUS OF STEP TAKEN=   0.03774  CURRENT TRUST RADIUS=   0.21213
         TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS
         THE ROOT MEAN SQUARE ERROR IN ITERATION   1 IS   0.00001480
         THE ROOT MEAN SQUARE ERROR IN ITERATION   2 IS   0.00000000
         MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS   0.00259918
         INTERNAL COORDINATES SELF-INCONSISTENCY     IS   0.17777718

CPU        TIME:   STEP =      0.06 ,  TOTAL =    57879.2 SECONDS (  964.7 MIN)
WALL CLOCK TIME:   STEP =      0.09 ,  TOTAL =    62983.4 SECONDS ( 1049.7 MIN)
CPU UTILIZATION:   STEP =     67.42° TOTAL =      91.90SCP>1     ***** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN *****
    UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART

Dgauss                                                                          
**** THE GEOMETRY SEARCH IS NOT CONVERGED! ****
What can I do to solve this problem?
I attach my input files (external basis of Degauss density fitting basis is used. Thanks for your attention.

This message contains the 7 kb attachment
[ opt13.inp ] Input file


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