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[求助] Dmol3远程交作业提示There is no Coordinates File

如题
文件里头有.car文件，如下
!BIOSYM archive 3
PBC=ON
Materials Studio Generated CAR File
!DATE Thu Mar 21 15:18:46 2013
PBC 8.5820 9.8920 30.0000 90.0000 90.0000 90.0000 (P1)
C1    5.683600000 4.226060000 18.266700000 XXXX 1    xx    C 0.000
C2    2.835840000 6.783140000 11.354700000 XXXX 1    xx    C 0.000
C3    0.701320000 0.581650000 11.324100000 XXXX 1    xx    C 0.000
C4    1.412600000 9.239720000 11.302800000 XXXX 1    xx    C 0.000
C5    0.710850000 5.536450000 11.404200000 XXXX 1    xx    C 0.000
C6    7.235740000 4.279280000 11.762400000 XXXX 1    xx    C 0.000
C7    7.887200000 3.048120000 11.517600000 XXXX 1    xx    C 0.000
C8    0.721490000 3.049700000 11.380800000 XXXX 1    xx    C 0.000
C9    4.933020000 5.607870000 11.756700000 XXXX 1    xx    C 0.000
C10    1.422210000 1.811720000 11.325900000 XXXX 1    xx    C 0.000
C11    1.427870000 4.295110000 11.398800000 XXXX 1    xx    C 0.000
C12    2.844590000 9.243780000 11.301900000 XXXX 1    xx    C 0.000
C13    1.411400000 6.775530000 11.337600000 XXXX 1    xx    C 0.000
C14    3.558100000 8.012030000 11.333700000 XXXX 1    xx    C 0.000
C15    4.986570000 8.010340000 11.380500000 XXXX 1    xx    C 0.000
C16    5.694760000 6.782940000 11.548200000 XXXX 1    xx    C 0.000
C17    2.845530000 1.814090000 11.351700000 XXXX 1    xx    C 0.000
C18    7.135760000 6.765340000 11.523000000 XXXX 1    xx    C 0.000
C19    7.874070000 5.529130000 11.555400000 XXXX 1    xx    C 0.000
C20    3.563250000 0.582140000 11.338200000 XXXX 1    xx    C 0.000
C21    4.993270000 0.576210000 11.380200000 XXXX 1    xx    C 0.000
C22    5.707720000 9.237350000 11.364000000 XXXX 1    xx    C 0.000
C23    7.134730000 9.235860000 11.374500000 XXXX 1    xx    C 0.000
C24    2.843900000 4.301440000 11.471400000 XXXX 1    xx    C 0.000
C25    7.845320000 7.995110000 11.390100000 XXXX 1    xx    C 0.000
C26    0.695230000 8.004800000 11.331000000 XXXX 1    xx    C 0.000
C27    3.543680000 5.557520000 11.510100000 XXXX 1    xx    C 0.000
C28    3.549340000 3.049600000 11.485500000 XXXX 1    xx    C 0.000
C29    4.949150000 2.981550000 11.691000000 XXXX 1    xx    C 0.000
C30    5.712180000 1.800540000 11.501700000 XXXX 1    xx    C 0.000
C31    7.148380000 1.813500000 11.477400000 XXXX 1    xx    C 0.000
C32    7.851930000 0.581160000 11.372700000 XXXX 1    xx    C 0.000
Fe33    5.680510000 4.244860000 12.728700000 XXXX 1    xx    Fe  0.000
O34    5.683600000 4.226060000 19.746900000 XXXX 1    xx    O 0.000
O35    6.363120000 4.030400000 14.431500000 XXXX 1    xx    O 0.000
O36    5.161990000 4.722840000 14.433900000 XXXX 1    xx    O 0.000
end
end
提示是
Message: License checkout of MS_dmol successful

Error: There is no Coordinates File
Message: DMol3 job failed
Error: DMol3 exiting
Message: License checkin of MS_dmol successful
求高人解答

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