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colinmacrean

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注册: 2010-10-13
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[求助] 请大牛帮忙解决一下这个错误的问题

大家好，第一次发贴还希望能够多多包涵。
我是要计算一下过渡态，具体输入如下：
******************************************
%mem=6MW
%nprocshared=1
Will use up to 1 processors via shared memory.
%chk=E:\3-ENTANONE-R.chk
-------------------------------------------------------------------
# opt b3lyp/6-31g(d) scrf=check geom=(connectivity,allcheck) genchk
-------------------------------------------------------------------
1/14=-1,18=20,19=15,26=3,29=7,38=1,40=1,57=2/1,3;
2/9=110,12=2,40=1/2;
3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=2,14=-2,16=1,25=1,30=1,70=5,71=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
FileIO operation on non-existent file.
FileIO: IOper= 2 IFilNo(1)=-20502 Len=       50 IPos=          2 Q=       13505360

dumping /fiocom/, unit = 1 NFiles = 14 SizExt = 524288 WInBlk =    512
               defal = T LstWrd =    622080 FType=2 FMxFil=10000

Number          0       501       502       598       989       991       992       993
Base       96256    23552    41472    44032    24576    37888    37376    23040
End       622080    24552    43525    44034    37076    41169    37381    23140
End1       622080    24576    44032    44544    37376    41472    37888    23552
Wr Pntr    96256    23552    41472    44032    24576    37888    37376    23040
Rd Pntr    96256    23552    41472    44032    24576    41169    37381    23140
Length    525824    1000    2053       2    12500    3281       5       100

Number       994       995       996       997       998       999
Base       20480    22528    21504    22016    20992    44544
End       20510    22538    21604    22071    21192    95796
End1       20992    23040    22016    22528    21504    96256
Wr Pntr    20480    22528    21504    22016    20992    44544
Rd Pntr    20510    22538    21604    22069    21192    45796
Length       30       10       100       55       200    51252

dumping /fiocom/, unit = 2 NFiles =    1 SizExt =       0 WInBlk =    512
               defal = F LstWrd =    67072 FType=2 FMxFil=10000

Number          0
Base       20480
End       67072
End1       67072
Wr Pntr    20480
Rd Pntr    20480
Length    46592

dumping /fiocom/, unit = 3 NFiles =    1 SizExt = 524288 WInBlk =    512
               defal = T LstWrd =    67072 FType=2 FMxFil=10000

Number          0
Base       20480
End       67072
End1       67072
Wr Pntr    20480
Rd Pntr    20480
Length    46592
Error termination in NtrErr:
NtrErr Called from FileIO.

希望大家帮忙解决一下，谢谢了！

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