计算化学公社

标题: 在Gaussian中做限制性优化，总是报错 [打印本页]

作者
Author: 0.01 时间: 2025-2-3 21:45
标题: 在Gaussian中做限制性优化，总是报错
输入文件
%chk=4ap 4ip 2.chk
#P B3LYP/6-31G** em=GD3BJ opt=readopt

Generated by Multiwfn

  0  1
C    6.88812537 2.89222700 11.10495731
C    6.17681268 2.09676500 11.95689854
H    6.55279761 1.29106100 12.29173078
C    4.88961905 2.48539200 12.32706379
H    4.40156022 1.92834100 12.92148973
C    5.03171681 4.33065900 11.09040843
H    4.63610179 5.13807000 10.78488181
C    6.30322603 4.05355600 10.65248694
H    6.76002500 4.63905700 10.06159430
C    0.90846785 4.22937700 12.98197153
C    1.09711661 3.03163200 13.63355381
H    1.91441391 2.56106900 13.51799408
C    0.13439410 2.51156600 14.43831508
H    0.27973388 1.68708500 14.88766783
C    -1.07313342 3.19891800 14.60209397
C    -1.27363097 4.38869700 13.96173512
H    7.55512994 4.85812200 14.07708701
I    7.07017992 2.37233170 15.79946734
O    1.84511803 4.78415200 12.16868876
H    2.58549302 4.40804300 12.29588760
N    4.31675932 3.59095900 11.88789525
N    8.19075923 2.44157900 10.75225073
C    -0.29090428 4.90705600 13.15053077
C    0.47865670 1.38437700 18.19421408
C    0.29000794 0.18663200 17.54263180
H    -0.52728935 5.40606900 17.65819153
C    1.25273045 5.35656600 16.73787053
H    1.10739067 4.53208500 16.28851777
C    2.46025797 0.35391800 16.57409163
C    2.66075552 1.54369700 17.21445048
H    3.47899461 2.01312200 17.09909860
I    3.96394463 5.21733170 15.37671826
O    -0.45799348 1.93915200 19.00749684
H    -1.19836847 1.56304300 18.88029800
C    1.67802883 2.06205600 18.02565483
H    1.82070360 2.88767500 18.47292918
C    0.46795767 2.79777300 9.67916642
C    1.17927036 3.59323500 8.82722519
H    0.80328543 4.39893900 8.49239296
C    2.46646399 3.20460800 8.45705995
H    2.95452281 3.76165900 7.86263401
C    2.32436623 1.35934100 9.69371531
H    2.71998125 0.55193000 9.99924193
C    1.05285701 1.63644400 10.13163680
H    0.59605804 1.05094300 10.72252944
C    6.44761518 1.46062300 7.80215221
C    6.25896643 2.65836800 7.15056993
H    5.44166913 3.12893100 7.26612966
C    7.22168893 3.17843400 6.34580866
H    7.07634916 4.00291500 5.89645590
C    8.42921646 2.49108200 6.18202976
C    8.62971401 1.30130300 6.82238862
O    5.51096500 0.90584800 8.61543497
H    4.77059001 1.28195700 8.48823613
N    3.03932371 2.09904100 8.89622848
N    -0.83467619 3.24842100 10.03187300
C    7.64698732 0.78294400 7.63359297
H    7.78966208 5.64732500 8.08086731
C    -2.75887463 2.89222700 11.10495731
C    -3.47018732 2.09676500 11.95689854
H    -3.09420239 1.29106100 12.29173078
C    -4.75738095 2.48539200 12.32706379
H    -5.24543978 1.92834100 12.92148973
C    -4.61528319 4.33065900 11.09040843
H    -5.01089821 5.13807000 10.78488181
C    -3.34377397 4.05355600 10.65248694
H    -2.88697500 4.63905700 10.06159430
H    -2.09187006 4.85812200 14.07708701
I    -2.57682008 2.37233170 15.79946734
N    -5.33024068 3.59095900 11.88789525
N    -1.45624077 2.44157900 10.75225073
C    -2.75887463 8.58222700 11.10495731
C    -3.47018732 7.78676500 11.95689854
H    -3.09420239 6.98106100 12.29173078
C    -4.75738095 8.17539200 12.32706379
H    -5.24543978 7.61834100 12.92148973
C    -4.61528319 10.02065900 11.09040843
H    -5.01089821 10.82807000 10.78488181
C    -3.34377397 9.74355600 10.65248694
H    -2.88697500 10.32905700 10.06159430
N    -5.33024068 9.28095900 11.88789525
N    -1.45624077 8.13157900 10.75225073
C    6.88812537 -2.79777300 11.10495731
C    6.17681268 -3.59323500 11.95689854
H    6.55279761 -4.39893900 12.29173078
C    4.88961905 -3.20460800 12.32706379
H    4.40156022 -3.76165900 12.92148973
C    5.03171681 -1.35934100 11.09040843
H    4.63610179 -0.55193000 10.78488181
C    6.30322603 -1.63644400 10.65248694
H    6.76002500 -1.05094300 10.06159430
H    7.55512994 -0.83187800 14.07708701
I    7.07017992 -3.31766830 15.79946734
N    4.31675932 -2.09904100 11.88789525
N    8.19075923 -3.24842100 10.75225073
H    -0.52728935 -0.28393100 17.65819153
C    1.25273045 -0.33343400 16.73787053
H    1.10739067 -1.15791500 16.28851777
I    3.96394463 -0.47266830 15.37671826
H    7.78966208 -0.04267500 8.08086731
C    6.88812537 8.58222700 11.10495731
C    6.17681268 7.78676500 11.95689854
H    6.55279761 6.98106100 12.29173078
C    4.88961905 8.17539200 12.32706379
H    4.40156022 7.61834100 12.92148973
C    5.03171681 10.02065900 11.09040843
H    4.63610179 10.82807000 10.78488181
C    6.30322603 9.74355600 10.65248694
H    6.76002500 10.32905700 10.06159430
N    4.31675932 9.28095900 11.88789525
N    8.19075923 8.13157900 10.75225073
H    -0.43357905 5.73267500 12.70325643
C    0.47865670 7.07437700 18.19421408
C    0.29000794 5.87663200 17.54263180
C    2.46025797 6.04391800 16.57409163
C    2.66075552 7.23369700 17.21445048
H    3.47899461 7.70312200 17.09909860
O    -0.45799348 7.62915200 19.00749684
H    -1.19836847 7.25304300 18.88029800
C    1.67802883 7.75205600 18.02565483
H    1.82070360 8.57767500 18.47292918
C    0.46795767 8.48777300 9.67916642
C    1.17927036 9.28323500 8.82722519
H    0.80328543 10.08893900 8.49239296
C    2.46646399 8.89460800 8.45705995
H    2.95452281 9.45165900 7.86263401
C    2.32436623 7.04934100 9.69371531
H    2.71998125 6.24193000 9.99924193
C    1.05285701 7.32644400 10.13163680
H    0.59605804 6.74094300 10.72252944
C    6.44761518 7.15062300 7.80215221
C    6.25896643 8.34836800 7.15056993
H    5.44166913 8.81893100 7.26612966
C    7.22168893 8.86843400 6.34580866
H    7.07634916 9.69291500 5.89645590
C    8.42921646 8.18108200 6.18202976
C    8.62971401 6.99130300 6.82238862
O    5.51096500 6.59584800 8.61543497
H    4.77059001 6.97195700 8.48823613
N    3.03932371 7.78904100 8.89622848
N    -0.83467619 8.93842100 10.03187300
C    7.64698732 6.47294400 7.63359297
C    16.53512537 -2.79777300 11.10495731
C    15.82381268 -3.59323500 11.95689854
H    16.19979761 -4.39893900 12.29173078
C    14.53661905 -3.20460800 12.32706379
H    14.04856022 -3.76165900 12.92148973
C    14.67871681 -1.35934100 11.09040843
H    14.28310179 -0.55193000 10.78488181
C    15.95022603 -1.63644400 10.65248694
H    16.40702500 -1.05094300 10.06159430
C    10.55546785 -1.46062300 12.98197153
C    10.74411661 -2.65836800 13.63355381
H    11.56141391 -3.12893100 13.51799408
C    9.78139410 -3.17843400 14.43831508
H    9.92673388 -4.00291500 14.88766783
C    8.57386658 -2.49108200 14.60209397
C    8.37336903 -1.30130300 13.96173512
O    11.49211803 -0.90584800 12.16868876
H    12.23249302 -1.28195700 12.29588760
N    13.96375932 -2.09904100 11.88789525
N    17.83775923 -3.24842100 10.75225073
C    9.35609572 -0.78294400 13.15053077
C    10.11495767 -2.89222700 9.67916642
C    10.82627036 -2.09676500 8.82722519
H    10.45028543 -1.29106100 8.49239296
C    12.11346399 -2.48539200 8.45705995
H    12.60152281 -1.92834100 7.86263401
C    11.97136623 -4.33065900 9.69371531
H    12.36698125 -5.13807000 9.99924193
C    10.69985701 -4.05355600 10.13163680
H    10.24305804 -4.63905700 10.72252944
N    12.68632371 -3.59095900 8.89622848
N    8.81232381 -2.44157900 10.03187300
H    17.43666208 -0.04267500 8.08086731
C    16.52442634 -1.38437700 2.58990966
C    16.71307509 -0.18663200 3.24149194
C    14.54282506 -0.35391800 4.21003210
C    14.34232751 -1.54369700 3.56967325
H    13.52408842 -2.01312200 3.68502514
O    17.46107652 -1.93915200 1.77662690
H    18.20145151 -1.56304300 1.90382573
C    15.32505420 -2.06205600 2.75846890
H    15.18237943 -2.88767500 2.31119456
C    16.53512537 2.89222700 11.10495731
C    15.82381268 2.09676500 11.95689854
H    16.19979761 1.29106100 12.29173078
C    14.53661905 2.48539200 12.32706379
H    14.04856022 1.92834100 12.92148973
C    14.67871681 4.33065900 11.09040843
H    14.28310179 5.13807000 10.78488181
C    15.95022603 4.05355600 10.65248694
H    16.40702500 4.63905700 10.06159430
C    10.55546785 4.22937700 12.98197153
C    10.74411661 3.03163200 13.63355381
H    11.56141391 2.56106900 13.51799408
C    9.78139410 2.51156600 14.43831508
H    9.92673388 1.68708500 14.88766783
C    8.57386658 3.19891800 14.60209397
C    8.37336903 4.38869700 13.96173512
O    11.49211803 4.78415200 12.16868876
H    12.23249302 4.40804300 12.29588760
N    13.96375932 3.59095900 11.88789525
N    17.83775923 2.44157900 10.75225073
C    9.35609572 4.90705600 13.15053077
H    9.21342095 0.04267500 12.70325643
C    10.11495767 2.79777300 9.67916642
C    10.82627036 3.59323500 8.82722519
H    10.45028543 4.39893900 8.49239296
C    12.11346399 3.20460800 8.45705995
H    12.60152281 3.76165900 7.86263401
C    11.97136623 1.35934100 9.69371531
H    12.36698125 0.55193000 9.99924193
C    10.69985701 1.63644400 10.13163680
H    10.24305804 1.05094300 10.72252944
C    16.09461518 1.46062300 7.80215221
C    15.90596643 2.65836800 7.15056993
H    15.08866913 3.12893100 7.26612966
C    16.86868893 3.17843400 6.34580866
H    16.72334916 4.00291500 5.89645590
C    18.07621646 2.49108200 6.18202976
C    18.27671401 1.30130300 6.82238862
H    9.44795310 0.83187800 6.70703673
I    9.93290311 3.31766830 4.98465640
O    15.15796500 0.90584800 8.61543497
H    14.41759001 1.28195700 8.48823613
N    12.68632371 2.09904100 8.89622848
N    8.81232381 3.24842100 10.03187300
C    17.29398732 0.78294400 7.63359297
C    16.52442634 4.30562300 2.58990966
C    16.71307509 5.50336800 3.24149194
H    17.53037239 0.28393100 3.12593221
C    15.75035259 0.33343400 4.04625321
H    15.89569236 1.15791500 4.49560596
C    14.54282506 5.33608200 4.21003210
C    14.34232751 4.14630300 3.56967325
H    13.52408842 3.67687800 3.68502514
I    13.03913840 0.47266830 5.40740547
O    17.46107652 3.75084800 1.77662690
H    18.20145151 4.12695700 1.90382573
C    15.32505420 3.62794400 2.75846890
H    15.18237943 2.80232500 2.31119456
H    9.21342095 5.73267500 12.70325643
C    10.11495767 8.48777300 9.67916642
C    10.82627036 9.28323500 8.82722519
H    10.45028543 10.08893900 8.49239296
C    12.11346399 8.89460800 8.45705995
H    12.60152281 9.45165900 7.86263401
C    11.97136623 7.04934100 9.69371531
H    12.36698125 6.24193000 9.99924193
C    10.69985701 7.32644400 10.13163680
H    10.24305804 6.74094300 10.72252944
H    9.44795310 6.52187800 6.70703673
I    9.93290311 9.00766830 4.98465640
N    12.68632371 7.78904100 8.89622848
N    8.81232381 8.93842100 10.03187300
H    17.53037239 5.97393100 3.12593221
C    15.75035259 6.02343400 4.04625321
H    15.89569236 6.84791500 4.49560596
I    13.03913840 6.16266830 5.40740547
C    19.76195767 -2.89222700 9.67916642
C    20.47327036 -2.09676500 8.82722519
H    20.09728543 -1.29106100 8.49239296
C    21.76046399 -2.48539200 8.45705995
H    22.24852281 -1.92834100 7.86263401
C    21.61836623 -4.33065900 9.69371531
H    22.01398125 -5.13807000 9.99924193
C    20.34685701 -4.05355600 10.13163680
H    19.89005804 -4.63905700 10.72252944
N    22.33332371 -3.59095900 8.89622848
N    18.45932381 -2.44157900 10.03187300
C    19.76195767 2.79777300 9.67916642
C    20.47327036 3.59323500 8.82722519
H    20.09728543 4.39893900 8.49239296
C    21.76046399 3.20460800 8.45705995
H    22.24852281 3.76165900 7.86263401
C    21.61836623 1.35934100 9.69371531
H    22.01398125 0.55193000 9.99924193
C    20.34685701 1.63644400 10.13163680
H    19.89005804 1.05094300 10.72252944
H    19.09495310 0.83187800 6.70703673
I    19.57990311 3.31766830 4.98465640
N    22.33332371 2.09904100 8.89622848
N    18.45932381 3.24842100 10.03187300

noatoms atoms=H

输出文件
******************************************
Gaussian 09:  IA32W-G09RevC.01 23-Sep-2011
            03-Feb-2025
******************************************
%chk=4ap 4ip 2.chk
-------------------------------------
#P B3LYP/6-31G** em=GD3BJ opt=readopt
-------------------------------------
QPErr --- A syntax error was detected in the input line.
#P B3LYP/6-31G** em=GD3BJ opt=readopt
                  '
Last state="GCL"
TCursr= 1177 LCursr= 19
Error termination via Lnk1e in R:\Guassion\G09W\l1.exe at Mon Feb 03 21:43:47 2025.
Job cpu time:  0 days  0 hours  0 minutes  0.0 seconds.
File lengths (MBytes):  RWF=    1 Int=    0 D2E=    0 Chk=    1 Scr=    1

作者
Author: 2877321934 时间: 2025-2-3 22:19
6-31G**对I元素没有定义，建议换个基组，可以用混合基组，比如lanl08、SDD来算I，也可以直接用def2svp替代6-31G**来算整个体系，个人认为def2svp就很适合，跟6-31G**精度耗时相仿还省事。

作者
Author: wbqdssl 时间: 2025-2-3 22:26
你的版本是C.01，http://sobereva.com/210社长这篇博文里说过：在G09 D.01版之前不支持DFT-D3。限制性优化看看这篇博文：http://bbs.keinsci.com/thread-9022-1-1.html

作者
Author: 0.01 时间: 2025-2-3 22:32

2877321934 发表于 2025-2-3 22:19
6-31G**对I元素没有定义，建议换个基组，可以用混合基组，比如lanl08、SDD来算I，也可以直接用def2svp替代6 ...

我只优化H原子也需要换基组吗？

作者
Author: 0.01 时间: 2025-2-3 22:32

wbqdssl 发表于 2025-2-3 22:26
你的版本是C.01，http://sobereva.com/210社长这篇博文里说过：在G09 D.01版之前不支持DFT-D3。限制性优化 ...

好的，谢谢

作者
Author: 2877321934 时间: 2025-2-3 22:43
本帖最后由 2877321934 于 2025-2-3 22:46 编辑

0.01 发表于 2025-2-3 22:32
我只优化H原子也需要换基组吗？

要的，要是不换基组会报错，得用个对I有定义的基组，冻结I不代表这个体系没有I。

作者
Author: 0.01 时间: 2025-2-3 22:54

2877321934 发表于 2025-2-3 22:43
要的，要是不换基组会报错，得用个对I有定义的基组，冻结I不代表这个体系没有I。

好的，谢谢

作者
Author: yopoxia 时间: 2025-2-4 09:39
这么多原子，高斯算不动吧。。。

作者
Author: PLwang 时间: 2025-2-4 12:03

yopoxia 发表于 2025-2-4 09:39
这么多原子，高斯算不动吧。。。

还可以，如果他只是做限制性优化的话，一般的服务器完全可以hold

作者
Author: yopoxia 时间: 2025-2-4 13:26

PLwang 发表于 2025-2-4 12:03
还可以，如果他只是做限制性优化的话，一般的服务器完全可以hold

嗯嗯限制一些的话可能好点用orca更省事点

作者
Author: sobereva 时间: 2025-2-4 13:52

yopoxia 发表于 2025-2-4 13:26
嗯嗯限制一些的话可能好点用orca更省事点

ORCA并不更省事。Gaussian的输入文件已经算是最简单的了

作者
Author: sobereva 时间: 2025-2-4 13:53
除前述外，%chk里绝对别带空格，带空格是严重恶习

作者
Author: yopoxia 时间: 2025-2-4 14:08

sobereva 发表于 2025-2-4 13:52
ORCA并不更省事。Gaussian的输入文件已经算是最简单的了

sob老师说的对，我的回答有点问题。我的意思是借助老师开发的Multiwfn软件生成orca输入文件方便

作者
Author: 0.01 时间: 2025-2-4 21:20

sobereva 发表于 2025-2-4 13:53
除前述外，%chk里绝对别带空格，带空格是严重恶习

好的

欢迎光临计算化学公社 (http://bbs.keinsci.com/)