*************************************************************************
Compound Error
Routine : ReadVariable
Line ( 53) : res = freqs.readProperty(propertyName = "THERMO_FREQS");
Reason of error: Runtime error: Encountered problem reading property 'THERMO_FREQS' from property file 'MnF6_Compound_2.txt'.
Not appropriate datatype.
Hint: In case the reported input line does not seem to be problematic,
please check if there is a missing ';' above this line.
*************************************************************************
完整输出文件在附件中。
输入为：
%maxcore 8000
%pal nprocs 4 end
* xyz -3 5
Mn 0.00000000 0.00000000 0.00000000
F 0.00000000 0.00000000 1.80000000
F 0.00000000 1.50000000 0.00000000
F -1.50000000 0.00000000 0.00000000
F 0.00000000 0.00000000 -1.80000000
F 0.00000000 -1.50000000 0.00000000
F 1.50000000 0.00000000 0.00000000
*
%compound "iterativeOptimization.cmp"
with
method = "B97-3c";
charge = -3;
multiplicity = 5;
end
请问如何解决这一问题？