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Alex Granovsky
gran@classic.chem.msu.su

actually, there is error in your $data group, namely, atomic charges are missed. It should be formatted like:

 $DATA                                                                          
SAMPLE                                                                          
Cs                                                                              
                                                                                
C   6      -1.5624470000         -1.4032200000         -0.0025950000             
C   6      -1.5778970000         -2.8226370000         -0.0020850000             
C   6      -1.5443730000          1.4417100000         -0.0036420000             
C   6      -1.5200350000          2.8665990000         -0.0041360000             
C   6      -2.7943010000         -0.6827480000         -0.0053990000             
etc...

Note you does not need to remove P-function, as Firefly's complains are actually caused by the wrong input.

Regards,
Alex Granovsky



On Wed Jan 2 '13 12:24pm, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear Sir,
>I got the error removed.. I had to remove NPFUNC=1 from the input file...
>Regards,

>On Wed Jan 2 '13 11:31am, Siddheshwar Chopra wrote
>--------------------------------------------------
>>Dear Sir,
>>Please find the attached the error containing output file. I am getting this error which I don't understand:

>> ATOM C          CHARGE   2.8 POLARIZATION TYPE P    HAS NO EXPONENT DEFINITION.

>> ADDRESS 0x0058F6EF HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

>>Please tell me what is it about and how to rectify it?

>>Regards,