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注册: 2013-10-24
专业: 理论和计算化学

[求助] 计算拉曼光学活性(ROA)报错Error termination in NtrErr

输入文件：
%chk=freq-gp-al-6h2o-roa.chk
%nprocshared=4
%mem=3500MB
# freq=(roa,vcd) rb3lyp/6-311+g(d,p) geom=connectivity

freq-gp-al-6h2o-roa

3 1
O                -0.26143400 1.75977700 0.77264800
H                0.23264100 2.14525900 1.52084200
O                1.37887100 -0.37165500 1.31246000
H                1.25315500 -0.78490000 2.18769500
O                -1.33988900 -0.72491200 1.20186300
H                -1.65194700 -1.64917200 1.23301500
O                0.26240900 -1.76001600 -0.77358300
H                -0.20992700 -2.13196300 -1.54240100
O                -1.38014500 0.37290300 -1.31189100
H                -1.25020400 0.77775500 -2.19037000
O                1.34008700 0.72567300 -1.19984700
H                1.62572200 1.65722500 -1.25513700
H                -1.83077600 -0.23351900 1.88758200
H                2.33237500 -0.18676500 1.21763900
H                -0.89534200 2.43683100 0.46890500
H                1.85349800 0.22925500 -1.86500600
H                -2.33317200 0.18261900 -1.22271000
H                0.89164000 -2.44049600 -0.46772300
Al             -0.00129600 -0.00125300 0.00111400

1 2 1.0 15 1.0 19 1.0
2
3 4 1.0 14 1.0 19 1.0
4
5 6 1.0 13 1.0 19 1.0
6
7 8 1.0 18 1.0 19 1.0
8
9 10 1.0 17 1.0 19 1.0
10
11 12 1.0 16 1.0 19 1.0
12
13
14
15
16
17
18
19

报错信息：
Number       698       989       993       997       998
Base    1496372    755409    759409    759609    42307
End       1496486    759409    759609 1139621    42407
End1    1496486    759409    759609 1139621    42407
Wr Pntr 1496486    759409    759609 1139621    42407
Rd Pntr 1496372    755409    759409    759609    42307
Length       114    4000       200    380012       100

dumping /fiocom/, unit = 3 NFiles =    1 SizExt = 524288 WInBlk =    512
               defal = T LstWrd =    65536 FType=2 FMxFil=10000

Number          0
Base       40448
End       65536
End1       65536
Wr Pntr    40448
Rd Pntr    40448
Length    25088
Error termination in NtrErr:
NtrErr Called from FileIO.

求助各位大神，这是什么原因？

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