用MS5.5作吸附计算时遇到了问题：模拟噻吩类硫化物在Mo16S32团簇上吸附，底层原子有固定，优化收敛了。想计算频率，计算噻吩的频率就成功了，但是计算带有甲基的噻吩类硫化物时就失败了，失败出现2种情况：迭代1000步不收敛，选用的参数和结构优化时都一样。请各位大神给予指点，谢谢 ！！outmol文件上传至附件
其中找到这样的warning，但是计算成功那个里面也有同样的warning。
Warning: SYMDEC file generation reset to off
Warning: ecp takes precedence over using symmetrized basis
Warning: Existing HESSIAN file deleted.
A frequency calculation will be restarted using the information on file HESSWK.
Calculation is Spin_restricted
Warning: no SYM file, no symmetry used in vibrational analysis
Warning: at least C1 SYM file should be there for optgeom
[ Last edited by lingmingli on 2012-5-22 at 14:18 ]
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