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小~可

木虫 (小有名气)

应助: 3 (幼儿园)
金币: 3677.4
散金: 500
红花: 2
帖子: 269
在线: 428.6小时
虫号: 349404
注册: 2007-04-19
性别: GG
专业: 功能与智能高分子

[交流] 【求助】从chk文件中读取构型出错了

出错信息入下：
*********************************************
Gaussian 98:  x86-Win32-G98RevA.7 11-Apr-1999
               10-Dec-2008
*********************************************
%chk=dimer_alalalal_AM1_opt
%mem=400MB
Default route:  MaxDisk=2000MB
------------------------------
#AM1 symm=loose Geom=Check Opt
------------------------------
1/14=-1,18=50,19=11,26=3,29=2,38=1/1,3;
2/9=110,17=4,18=3/2;
3/5=2,11=9,12=1,25=1,30=1/1;
4/5=3,11=1,20=5,22=1,24=1,35=1/1,2;
6/7=2,8=2,9=2,10=2/1;
7//16;
1/14=-1,18=50,19=11/3(1);
99//99;
2/9=110/2;
3/5=2,11=9,12=1,25=1,30=1/1;
4/5=5,11=1,16=2,20=5,22=1,24=1,35=1/1,2;
7//16;
1/14=-1,18=50,19=11/3(-4);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
---------------------------
dimer_alalalal_AM1_opt_chk2
---------------------------
No Z-matrix found on checkpoint file.
Cartesian coordinates read from the checkpoint file:
dimer_alalalal_AM1_opt.chk
FileIO operation on non-existent file.
FileIO: IOper= 2 IFilNo(1)=-20997 Len=    120004 IPos=          0 Q=       14758816

dumping /fiocom/, unit = 1 NFiles = 14 SizExt = 524288 WInBlk =    512
               defal = T LstWrd =    667136 FType=2 FMxFil=10000

Number          0       501       502       598       989       991       992       993
Base       199168    143360    149504    172032    144384    147456    146944    142848
End       667136    144360    171554    172034    146884    149097    146949    142948
End1       667136    144384    172032    172544    146944    149504    147456    143360
Wr Pntr    199168    143360    169554    172032    144384    147456    146944    142848
Rd Pntr    199168    143360    149504    172032    144384    149097    146949    142948

Number       994       995       996       997       998       999
Base       20480    142336    21504    22016    20992    172544
End       20510    142346    21554    142020    21042    198796
End1       20992    142848    22016    142336    21504    199168
Wr Pntr    20480    142336    21504    22016    20992    172544
Rd Pntr    20510    142346    21554    142020    21042    172545

dumping /fiocom/, unit = 2 NFiles =    1 SizExt =       0 WInBlk =    512
               defal = F LstWrd =    66048 FType=2 FMxFil=10000

Number          0
Base       20480
End       66048
End1       66048
Wr Pntr    20480
Rd Pntr    20480

dumping /fiocom/, unit = 3 NFiles =    1 SizExt = 524288 WInBlk =    512
               defal = T LstWrd =    66048 FType=2 FMxFil=10000

Number          0
Base       20480
End       66048
End1       66048
Wr Pntr    20480
Rd Pntr    20480
Error termination in NtrErr:
NtrErr Called from FileIO.

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1楼 2008-12-10 16:20:54

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

小~可

木虫 (小有名气)

应助: 3 (幼儿园)
金币: 3677.4
散金: 500
红花: 2
帖子: 269
在线: 428.6小时
虫号: 349404
注册: 2007-04-19
性别: GG
专业: 功能与智能高分子

输入文件是：
%chk=...
%mem=500MB
#AM1 opt
0 1
dimer_alalalal_AM1_opt

0 1
C 1.1841 4.3326 0.7076
O 1.1025 4.1026 1.9307
C 0.0005 4.9492 -0.0831
H 0.0056 4.5573 -1.1474
N -1.2614 4.5852 0.5136
H -1.2942 4.5899 1.5085
C 0.2328 6.4616 -0.1199
H 1.2094 6.6693 -0.6204
H -0.5802 6.9633 -0.6973
H 0.2581 6.8888 0.911
C 3.9342 2.2466 -0.1991
O 3.7493 2.1543 -1.4293
C 3.5106 3.5106 0.5945
H 3.2368 3.2141 1.6558
N 2.3465 4.1161 0.0013
H 2.3555 4.2163 -0.9885
C 4.7277 4.4493 0.6794
H 5.5563 3.8641 1.1607
H 4.4733 5.2952 1.3715
C 5.1967 5.0039 -0.6589
H 4.8238 4.3303 -1.4845
C 6.7122 5.0226 -0.7185
H 7.0532 5.4496 -1.6923
H 7.1209 3.988 -0.6241
H 7.1304 5.6469 0.1074
C 4.6608 6.4008 -0.8995
H 4.9913 6.7701 -1.9005
H 3.5452 6.4119 -0.8705
H 5.04 7.1065 -0.1211
C 4.3326 -1.1841 0.7076
O 4.1026 -1.1025 1.9307
C 4.9492 -0.0005 -0.0831
H 4.5573 -0.0056 -1.1474
N 4.5852 1.2614 0.5136
H 4.5899 1.2942 1.5085
C 6.4616 -0.2328 -0.1199
H 6.6693 -1.2094 -0.6204
H 6.9633 0.5802 -0.6973
H 6.8888 -0.2581 0.911
C 2.2466 -3.9342 -0.1991
O 2.1543 -3.7493 -1.4293
C 3.5106 -3.5106 0.5945
H 3.2141 -3.2368 1.6558
N 4.1161 -2.3465 0.0013
H 4.2163 -2.3555 -0.9885
C 4.4493 -4.7277 0.6794
H 3.8641 -5.5563 1.1607
H 5.2952 -4.4733 1.3715
C 5.0039 -5.1967 -0.6589
H 4.3303 -4.8238 -1.4845
C 5.0226 -6.7122 -0.7185
H 5.4496 -7.0532 -1.6923
H 3.988 -7.1209 -0.6241
H 5.6469 -7.1304 0.1074
C 6.4008 -4.6608 -0.8995
H 6.7701 -4.9913 -1.9005
H 6.4119 -3.5452 -0.8705
H 7.1065 -5.04 -0.1211
C -1.1841 -4.3326 0.7076
O -1.1025 -4.1026 1.9307
C -0.0005 -4.9492 -0.0831
H -0.0056 -4.5573 -1.1474
N 1.2614 -4.5852 0.5136
H 1.2942 -4.5899 1.5085
C -0.2328 -6.4616 -0.1199
H -1.2094 -6.6693 -0.6204
H 0.5802 -6.9633 -0.6973
H -0.2581 -6.8888 0.911
C -3.9342 -2.2466 -0.1991
O -3.7493 -2.1543 -1.4293
C -3.5106 -3.5106 0.5945
H -3.2368 -3.2141 1.6558
N -2.3465 -4.1161 0.0013
H -2.3555 -4.2163 -0.9885
C -4.7277 -4.4493 0.6794
H -5.5563 -3.8641 1.1607
H -4.4733 -5.2952 1.3715
C -5.1967 -5.0039 -0.6589
H -4.8238 -4.3303 -1.4845
C -6.7122 -5.0226 -0.7185
H -7.0532 -5.4496 -1.6923
H -7.1209 -3.988 -0.6241
H -7.1304 -5.6469 0.1074
C -4.6608 -6.4008 -0.8995
H -4.9913 -6.7701 -1.9005
H -3.5452 -6.4119 -0.8705
H -5.04 -7.1065 -0.1211
C -4.3326 1.1841 0.7076
O -4.1026 1.1025 1.9307
C -4.9492 0.0005 -0.0831
H -4.5573 0.0056 -1.1474
N -4.5852 -1.2614 0.5136
H -4.5899 -1.2942 1.5085
C -6.4616 0.2328 -0.1199
H -6.6693 1.2094 -0.6204
H -6.9633 -0.5802 -0.6973
H -6.8888 0.2581 0.911
C -2.2466 3.9342 -0.1991
O -2.1543 3.7493 -1.4293
C -3.5106 3.5106 0.5945
H -3.2141 3.2368 1.6558
N -4.1161 2.3465 0.0013
H -4.2163 2.3555 -0.9885
C -4.4493 4.7277 0.6794
H -3.8641 5.5563 1.1607
H -5.2952 4.4733 1.3715
C -5.0039 5.1967 -0.6589
H -4.3303 4.8238 -1.4845
C -5.0226 6.7122 -0.7185
H -5.4496 7.0532 -1.6923
H -3.988 7.1209 -0.6241
H -5.6469 7.1304 0.1074
C -6.4008 4.6608 -0.8995
H -6.7701 4.9913 -1.9005
H -6.4119 3.5452 -0.8705
H -7.1065 5.04 -0.1211
C 1.1841 -4.3326 -5.7076
O 1.1025 -4.1026 -6.9307
C 0.0005 -4.9492 -4.9169
H 0.0056 -4.5573 -3.8526
N -1.2614 -4.5852 -5.5136
H -1.2942 -4.5899 -6.5085
C 0.2328 -6.4616 -4.8801
H 1.2094 -6.6693 -4.3796
H -0.5802 -6.9633 -4.3027
H 0.2581 -6.8888 -5.911
C 3.9342 -2.2466 -4.8009
O 3.7493 -2.1543 -3.5707
C 3.5106 -3.5106 -5.5945
H 3.2368 -3.2141 -6.6558
N 2.3465 -4.1161 -5.0013
H 2.3555 -4.2163 -4.0115
C 4.7277 -4.4493 -5.6794
H 5.5563 -3.8641 -6.1607
H 4.4733 -5.2952 -6.3715
C 5.1967 -5.0039 -4.3411
H 4.8238 -4.3303 -3.5155
C 6.7122 -5.0226 -4.2815
H 7.0532 -5.4496 -3.3077
H 7.1209 -3.988 -4.3759
H 7.1304 -5.6469 -5.1074
C 4.6608 -6.4008 -4.1005
H 4.9913 -6.7701 -3.0995
H 3.5452 -6.4119 -4.1295
H 5.04 -7.1065 -4.8789
C 4.3326 1.1841 -5.7076
O 4.1026 1.1025 -6.9307
C 4.9492 0.0005 -4.9169
H 4.5573 0.0056 -3.8526
N 4.5852 -1.2614 -5.5136
H 4.5899 -1.2942 -6.5085
C 6.4616 0.2328 -4.8801
H 6.6693 1.2094 -4.3796
H 6.9633 -0.5802 -4.3027
H 6.8888 0.2581 -5.911
C 2.2466 3.9342 -4.8009
O 2.1543 3.7493 -3.5707
C 3.5106 3.5106 -5.5945
H 3.2141 3.2368 -6.6558
N 4.1161 2.3465 -5.0013
H 4.2163 2.3555 -4.0115
C 4.4493 4.7277 -5.6794
H 3.8641 5.5563 -6.1607
H 5.2952 4.4733 -6.3715
C 5.0039 5.1967 -4.3411
H 4.3303 4.8238 -3.5155
C 5.0226 6.7122 -4.2815
H 5.4496 7.0532 -3.3077
H 3.988 7.1209 -4.3759
H 5.6469 7.1304 -5.1074
C 6.4008 4.6608 -4.1005
H 6.7701 4.9913 -3.0995
H 6.4119 3.5452 -4.1295
H 7.1065 5.04 -4.8789
C -1.1841 4.3326 -5.7076
O -1.1025 4.1026 -6.9307
C -0.0005 4.9492 -4.9169
H -0.0056 4.5573 -3.8526
N 1.2614 4.5852 -5.5136
H 1.2942 4.5899 -6.5085
C -0.2328 6.4616 -4.8801
H -1.2094 6.6693 -4.3796
H 0.5802 6.9633 -4.3027
H -0.2581 6.8888 -5.911
C -3.9342 2.2466 -4.8009
O -3.7493 2.1543 -3.5707
C -3.5106 3.5106 -5.5945
H -3.2368 3.2141 -6.6558
N -2.3465 4.1161 -5.0013
H -2.3555 4.2163 -4.0115
C -4.7277 4.4493 -5.6794
H -5.5563 3.8641 -6.1607
H -4.4733 5.2952 -6.3715
C -5.1967 5.0039 -4.3411
H -4.8238 4.3303 -3.5155
C -6.7122 5.0226 -4.2815
H -7.0532 5.4496 -3.3077
H -7.1209 3.988 -4.3759
H -7.1304 5.6469 -5.1074
C -4.6608 6.4008 -4.1005
H -4.9913 6.7701 -3.0995
H -3.5452 6.4119 -4.1295
H -5.04 7.1065 -4.8789
C -4.3326 -1.1841 -5.7076
O -4.1026 -1.1025 -6.9307
C -4.9492 -0.0005 -4.9169
H -4.5573 -0.0056 -3.8526
N -4.5852 1.2614 -5.5136
H -4.5899 1.2942 -6.5085
C -6.4616 -0.2328 -4.8801
H -6.6693 -1.2094 -4.3796
H -6.9633 0.5802 -4.3027
H -6.8888 -0.2581 -5.911
C -2.2466 -3.9342 -4.8009
O -2.1543 -3.7493 -3.5707
C -3.5106 -3.5106 -5.5945
H -3.2141 -3.2368 -6.6558
N -4.1161 -2.3465 -5.0013
H -4.2163 -2.3555 -4.0115
C -4.4493 -4.7277 -5.6794
H -3.8641 -5.5563 -6.1607
H -5.2952 -4.4733 -6.3715
C -5.0039 -5.1967 -4.3411
H -4.3303 -4.8238 -3.5155
C -5.0226 -6.7122 -4.2815
H -5.4496 -7.0532 -3.3077
H -3.988 -7.1209 -4.3759
H -5.6469 -7.1304 -5.1074
C -6.4008 -4.6608 -4.1005
H -6.7701 -4.9913 -3.0995
H -6.4119 -3.5452 -4.1295
H -7.1065 -5.04 -4.8789