计算化学公社

标题: 求助高斯报错 Symbol not recognized in MSubst. [打印本页]

作者
Author: 〇66 时间: 2024-6-20 09:40
标题: 求助高斯报错 Symbol not recognized in MSubst.
[attach]93462[/attach]
[attach]93463[/attach]
输出文件的最后出现了Symbol not recognized in MSubst.
在帖子里没有搜到相关的。
麻烦请教各位大佬应该怎么解决！！！非常感谢！！！

作者
Author: 〇66 时间: 2024-6-20 09:44
输出文件：

Entering Gaussian System, Link 0=g16
Initial command:
/public/home/acgcwoz92l/software/g16/l1.exe "/public/home/acgcwoz92l/software/g16/scratch/Gau-64502.inp" -scrdir="/public/home/acgcwoz92l/software/g16/scratch/"
Entering Link 1 = /public/home/acgcwoz92l/software/g16/l1.exe PID=    64503.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
         Gaussian, Inc.  All Rights Reserved.

This is part of the Gaussian(R) 16 program.  It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.

This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.

This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.

The following legend is applicable only to US Government
contracts under FAR:

                  RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.

Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492


---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc.  The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program.  By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------


Cite this work as:
Gaussian 16, Revision A.03,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.

******************************************
Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
            13-Jun-2024
******************************************
%nprocshared=64
Will use up to 64 processors via shared memory.
%mem=96GB
%chk=0101ZN-R13-D-open_M062X_water_M062X_water.chk
-----------------------------------------------
# opt freq M062X/TZVP scrf=(SMD, solvent=water)
-----------------------------------------------
1/18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=19,7=101,11=2,25=1,30=1,70=32201,71=1,72=1,74=-55/1,2,3;
4//1;
5/5=2,38=5,53=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=19,7=101,11=2,25=1,30=1,70=32205,71=1,72=1,74=-55/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5,53=1/2;
7//1,2,3,16;
1/18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-----------------------------------------
0101ZN-R13-D-open_M062X_water_M062X_water
-----------------------------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 2
C                   -4.98824  -0.74412  -0.07924
C                   -3.59416  -2.81225  -0.11047
C                   -2.46092  -2.05694  -0.01758
C                   -2.53336  -0.60444  -0.02351
C                   -3.85152  -0.02185 0.01021
C                   0.42374  -1.4637 0.01169
C                   -0.01989  -0.12714  -0.09461
C                   -1.43679 0.2446 -0.03937
C                   1.77771  -1.73998  -0.02823
C                   2.30767 0.58924  -0.31445
C                   0.95441 0.8714 -0.27178
C                   -1.69387 1.7185 -0.08115
C                   -1.40998 2.54657 1.00966
C                   -1.60883 3.91699 0.89329
C                   -2.08604 4.45645  -0.29164
C                   -2.35816 3.64304  -1.3831
C                   -2.15207 2.2775 -1.27282
H                   -3.95376 1.04942 0.11971
H                   0.66505 1.90554  -0.39535
C                   -4.89669  -2.17604  -0.2277
C                   2.73867  -0.7313 -0.18044
C                   -7.3149 -2.29214  -0.69257
C                   -7.23698  -0.82829  -1.06137
C                   -6.34998  -0.11407  -0.05154
N                   4.0744 -1.13188  -0.20594
N                   -5.99025  -2.88613  -0.44114
H                   -7.91542  -2.438    0.20918
H                   -7.76689  -2.88053  -1.4919
H                   -6.82108  -0.71783  -2.06521
H                   -8.24588  -0.41751  -1.06564
H                   -6.2662 0.95068  -0.2648
H                   -6.78493  -0.22332 0.94698
O                   -1.28824 0.87851 2.69696
C                   -0.86133 1.99425 2.31809
O                   -0.0261 2.70901 2.92035
H                   4.2261 -2.13131  -0.13346
H                   2.12755  -2.76512 0.05872
C                   -6.00401  -4.35489  -0.45008
H                   3.0143 1.38969  -0.45453
C                   5.20342  -0.37166  -0.31205
O                   5.18435 0.84971  -0.37903
C                   6.47805  -1.18169  -0.34949
H                   6.46208  -1.89154 0.4789
H                   6.46697  -1.7733 -1.27037
C                   7.71793  -0.30705  -0.29903
H                   7.73747 0.26758 0.63157
H                   7.70006 0.4048 -1.12496
C                   8.99975  -1.14125  -0.39054
H                   8.96836  -1.72701  -1.31101
N                   9.11757  -2.0442 0.74152
C                   10.15205  -0.16796  -0.57251
H                   10.00077  -2.54216 0.69203
H                   9.14007  -1.49984 1.59981
O                   10.4091 0.37434  -1.62492
O                   10.84381 0.06884 0.54384
H                   11.535 0.7265 0.35617
C                   -3.55533  -4.32221  -0.13876
H                   -3.37641  -4.65707  -1.16578
H                   -2.73192  -4.69381 0.46901
C                   -4.86221  -4.91221 0.3634
H                   -4.85557  -5.99745 0.27163
H                   -5.00699  -4.66111 1.41675
H                   -5.95399  -4.69272  -1.4888
H                   -6.96907  -4.6575 -0.04405
H                   -2.7199 4.06498  -2.31173
H                   -1.38073 4.5572 1.73635
H                   -2.34709 1.63282  -2.12098
C                   -2.34146 5.93204  -0.37573
F                   -3.56897 6.26033 0.07103
F                   -2.26055 6.3938 -1.63145
F                   -1.47245 6.64221 0.35836
Unrecognized atomic symbol:  ?s










Symbol not recognized in MSubst.
Error termination via Lnk1e in /public/home/acgcwoz92l/software/g16/l101.exe at Thu Jun 13 11:57:14 2024.
Job cpu time:    0 days  0 hours  0 minutes 16.9 seconds.
Elapsed time:    0 days  0 hours  0 minutes  0.4 seconds.
File lengths (MBytes):  RWF=    6 Int=    0 D2E=    0 Chk=    1 Scr=    1

作者
Author: 〇66 时间: 2024-6-20 09:45
本帖最后由〇66 于 2024-6-20 18:14 编辑

输入文件：

%nprocshared=64
%mem=96GB
%chk=0101ZN-R13-D-open_M062X_water_M062X_water.chk
# opt freq M062X/TZVP scrf=(SMD, solvent=water)

0101ZN-R13-D-open_M062X_water_M062X_water

0 2
C                -4.98823900 -0.74411600 -0.07924400
C                -3.59416000 -2.81225200 -0.11047100
C                -2.46092400 -2.05693900 -0.01758400
C                -2.53335700 -0.60444400 -0.02350900
C                -3.85152300 -0.02184700 0.01021300
C                0.42373900 -1.46369800 0.01169200
C                -0.01989400 -0.12713600 -0.09460900
C                -1.43678600 0.24459500 -0.03936500
C                1.77771000 -1.73998200 -0.02822900
C                2.30767200 0.58923900 -0.31445000
C                0.95440700 0.87140100 -0.27177500
C                -1.69386800 1.71850400 -0.08115000
C                -1.40997600 2.54657100 1.00965800
C                -1.60883000 3.91698900 0.89329300
C                -2.08603900 4.45645200 -0.29164100
C                -2.35816300 3.64304400 -1.38309800
C                -2.15207300 2.27749700 -1.27281600
H                -3.95376000 1.04942100 0.11970900
H                0.66504600 1.90553700 -0.39534800
C                -4.89668500 -2.17604200 -0.22769700
C                2.73867200 -0.73129700 -0.18044200
C                -7.31489700 -2.29214300 -0.69256600
C                -7.23698000 -0.82828800 -1.06136600
C                -6.34997900 -0.11407200 -0.05154200
N                4.07439900 -1.13188400 -0.20593500
N                -5.99025000 -2.88613100 -0.44113800
H                -7.91542300 -2.43799900 0.20918400
H                -7.76688600 -2.88052800 -1.49190200
H                -6.82107700 -0.71782600 -2.06520900
H                -8.24587800 -0.41751200 -1.06563500
H                -6.26619800 0.95067600 -0.26479600
H                -6.78493200 -0.22331700 0.94698400
O                -1.28823700 0.87851400 2.69696200
C                -0.86132900 1.99425200 2.31808800
O                -0.02610400 2.70900600 2.92034900
H                4.22609800 -2.13130500 -0.13345500
H                2.12754900 -2.76511600 0.05872100
C                -6.00401300 -4.35489500 -0.45008200
H                3.01430400 1.38968800 -0.45453200
C                5.20342200 -0.37165600 -0.31204800
O                5.18434500 0.84971300 -0.37902800
C                6.47805200 -1.18169300 -0.34948700
H                6.46208000 -1.89154100 0.47890300
H                6.46697000 -1.77329500 -1.27036500
C                7.71792700 -0.30705200 -0.29903000
H                7.73746800 0.26757700 0.63156600
H                7.70006200 0.40479600 -1.12495500
C                8.99975200 -1.14125100 -0.39054400
H                8.96836000 -1.72701100 -1.31101100
N                9.11757200 -2.04420200 0.74152000
C                10.15204900 -0.16796400 -0.57251400
H                10.00076600 -2.54216000 0.69202600
H                9.14007400 -1.49984200 1.59981300
O                10.40910200 0.37434300 -1.62492400
O                10.84381400 0.06884100 0.54383900
H                11.53499600 0.72649900 0.35617300
C                -3.55532900 -4.32220500 -0.13876100
H                -3.37640500 -4.65707400 -1.16578300
H                -2.73192100 -4.69380900 0.46901400
C                -4.86221200 -4.91220900 0.36340000
H                -4.85557200 -5.99744700 0.27163100
H                -5.00698800 -4.66111100 1.41675400
H                -5.95398700 -4.69271700 -1.48880200
H                -6.96906600 -4.65750300 -0.04405200
H                -2.71990300 4.06498200 -2.31173100
H                -1.38072700 4.55719900 1.73634700
H                -2.34709300 1.63282100 -2.12098200
C                -2.34146000 5.93203500 -0.37573200
F                -3.56896900 6.26033400 0.07102500
F                -2.26055000 6.39379600 -1.63144900
F                -1.47245400 6.64221100 0.35836100
?s             -0.77750500 -2.89010700 0.22241300
P                -0.84292356 -2.85772965 0.21308659
C                -0.78197727 -4.27997583 -0.90488664
O                -0.53430836 -3.24620365 1.65302722
C                -0.46903132 -5.53422290 -0.39308946
C                -1.05095754 -4.11604912 -2.26398614
C                -0.42518401 -6.63234336 -1.24611442
H                -0.26293044 -5.65149012 0.66381022
C                -1.00491773 -5.21371672 -3.10925747
H                -1.29596687 -3.13477688 -2.65679058
C                -0.69228047 -6.47149282 -2.59893801
H                -0.18317391 -7.61103038 -0.85184964
H                -1.21296789 -5.09163564 -4.16452623
H                -0.65812414 -7.32741346 -3.26137513

作者
Author: beefly 时间: 2024-6-20 11:12
错误信息已经告诉你输入文件坐标里的元素符号有问题，难道看不出来吗？

作者
Author: 〇66 时间: 2024-6-20 15:17
谢谢您的答复，但是同样的坐标，我用不同的泛函计算就没有问题，这是为什么呢

作者
Author: wangzhe 时间: 2024-6-20 16:47

〇66 发表于 2024-6-20 16:17
谢谢您的答复，但是同样的坐标，我用不同的泛函计算就没有问题，这是为什么呢

你的输入文件里有一行：
?s -0.77750500 -2.89010700 0.22241300

把这一行删掉重新计算就好了，应该是你编辑结构删除原子的时候操作不当留下的“残骸”。

作者
Author: sobereva 时间: 2024-6-20 17:28
帖子标题不得乱用叹号，置顶的新社员必读贴以及http://bbs.keinsci.com/thread-9348-1-1.html都明确说了。这次给你改了，下次乱用叹号直接删帖扣分处理。

有别人回复之前若需要对帖子进行修改、补充，应直接编辑原帖，不要通过回帖进行补充，这点在置顶的新社员必读贴里明确说了。
别留出那么多空行，妨碍别人阅读。及时编辑帖子

作者
Author: 〇66 时间: 2024-6-20 18:18

sobereva 发表于 2024-6-20 17:28
帖子标题不得乱用叹号，置顶的新社员必读贴以及http://bbs.keinsci.com/thread-9348-1-1.html都明确说了。 ...

谢谢老师，我记住了，以后绝对不用感叹号，不乱回帖子，我会认真阅读这些规则的。
另外想麻烦问一下，我在编辑这个帖子的时候并没有那么多空行，不知道为什么发出去以后就空行那么多，应该怎么预览发帖后的效果呢。

作者
Author: 〇66 时间: 2024-6-20 18:58

wangzhe 发表于 2024-6-20 16:47
你的输入文件里有一行：
?s -0.77750500 -2.89010700 0.22241300

好的，谢谢老师。已经解决

作者
Author: sobereva 时间: 2024-6-20 20:49

〇66 发表于 2024-6-20 18:18
谢谢老师，我记住了，以后绝对不用感叹号，不乱回帖子，我会认真阅读这些规则的。
另外想麻烦问一下，我 ...

发帖之后如果发现格式或内容有问题，点击编辑按钮重新编辑帖子

欢迎光临计算化学公社 (http://bbs.keinsci.com/)