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专业: 凝聚态物性 II ：电子结构

[求助] 求助，molcas计算seward出错。

对于别的很多体系，之前的计算都没有问题。但是对冰晶石体系出错了。感觉问题出在Cs元素上。将Cs换成Rb或者其他的元素，程序就不报错了。有哪位大神知道原因吗？谢谢。
（用的是修改了时间的试验版molcas 7.0）
输入文件：
&SEWARD &END
Title
[CeCl6Cs8]_5+
Basis set
Ce.ECP.Seijo.14s10p10d8f3g.6s5p6d4f1g.22e-CG-AIMP.
Ce1    0.0000    0.0000    0.0000    Angstrom
End of basis
********************************************
Basis set
Cl.ECP.Barandiaran.7s7p1d.1s2p1d.7e-CG-AIMP.
Cl1    0.0000    0.0000    2.7416    Angstrom
Cl2    0.0000    2.7416    0.0000    Angstrom
Cl3    2.7416    0.0000    0.0000    Angstrom
Cl4    -2.7416    0.0000    0.0000    Angstrom
Cl5    0.0000    -2.7416    0.0000    Angstrom
Cl6    0.0000    0.0000    -2.7416    Angstrom
End of basis
*********************************************
Basis set
Cs.ECP.Barandiaran.13s11p8d.1s2p1d.7e-CG-AIMP.
Cs1    -2.7419    -2.7419    -2.7419    Angstrom
Cs2    -2.7419    -2.7419    2.7419    Angstrom
Cs3    -2.7419    2.7419    -2.7419    Angstrom
Cs4    2.7419    -2.7419    -2.7419    Angstrom
Cs5    -2.7419    2.7419    2.7419    Angstrom
Cs6    2.7419    -2.7419    2.7419    Angstrom
Cs7    2.7419    2.7419    -2.7419    Angstrom
Cs8    2.7419    2.7419    2.7419    Angstrom
End of basis
*********************************************
AMFI
SDIPOLE
End of input

报错：
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                              MOLCAS executing module SEWARD with 2000 MB of memory
                                          at 17:14:48 Fri May  9 2008
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

Error in input was not located
  Please, check it manually!
real 0.98
user 0.40
sys 0.12
--- Stop Module: seward at Fri May  9 17:14:49 2008 /rc=                112 ---
--- Stop Module: seward at Fri May  9 17:14:49 2008 /rc=                112 ---

User input error

...................................................................................................
...................................................................................................
.....It can only be attributable to human error....................................................
...................................................................................................

Non-zero return code - check program input/output

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