应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » 量化新手直通车 » 优化好分子结构后，读取chk文件，继续计算频率，出错
31/1返回列表
查看: 1062  |  回复: 2
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看

SJZ0508

新虫 (初入文坛)

[求助] 优化好分子结构后，读取chk文件，继续计算频率，出错 已有1人参与

计算R6G分子，读取优化好结构的chk文件，希望继续计算频率，但总是出现WANTED AN INTEGER AS INPUT.FOUND A STRING AS INPUT.
在网上查了很久，没有找到原因，麻烦大神帮忙看一下，非常感谢！！！

下面是gjf文件
%nosave
%chk=C:\Users\sjz\Documents\sjz\Gaussian\R6G\R6G\R6G.chk
# freq=raman ub3lyp/6-311g(d,p) guess=read geom=(connectivity,allcheck)

R6G

0 2
C                 -3.80571419    1.19589223   -0.07247519
C                 -2.60142692    1.89294002   -0.25122097
C                 -1.38341314    1.26277293   -0.05697669
C                 -1.27560539   -0.08868842    0.34112018
C                 -2.50958281   -0.76694882    0.49907096
C                 -3.74596588   -0.17163630    0.30895002
C                  0.02596872   -0.67905930    0.50547970
C                  1.16861286    0.16956562    0.31033113
C                  0.98079100    1.51364601   -0.08026243
C                  2.03051295    2.39671624   -0.26279160
H                  1.78875490    3.40871507   -0.55672670
C                  3.35524832    1.97779836   -0.06634510
C                  3.59005244    0.63788365    0.34845992
C                  2.51415862   -0.21017238    0.53428511
H                 -2.58281353    2.93235873   -0.54815518
H                 -2.48773117   -1.81302144    0.77897549
H                  2.71987278   -1.22391164    0.84976883
O                 -0.27480002    2.03617117   -0.28434091
N                  4.43044435    2.81659631   -0.30174035
C                  4.32220514    4.25022733   -0.52001846
H                  5.31099903    2.50463849    0.07418242
H                  3.56007648    4.42996022   -1.28348475
H                  5.26893472    4.57991180   -0.95710695
C                  0.17083688   -2.08131188    0.96519117
C                 -0.37106482   -2.44665285    2.21216154
C                 -0.23750209   -3.73002066    2.72566244
C                  0.47002302   -4.69518370    2.01068784
C                  1.03319140   -4.35650461    0.78732118
C                  0.87049041   -3.07535484    0.24470997
H                 -0.88461222   -1.68827514    2.79156848
H                 -0.66559020   -3.97041807    3.69266366
H                  0.59439181   -5.69582139    2.40826438
H                  1.60942858   -5.08694137    0.23127024
C                  1.56138409   -2.84181605   -1.07696074
O                  2.75641763   -2.95613397   -1.18526341
O                  0.82966664   -2.55318426   -2.17415325
C                 -0.61302693   -2.66244971   -2.19778708
H                 -1.04660781   -1.78097065   -1.72502542
H                 -0.92414170   -3.54814456   -1.63795693
C                 -5.01532723   -0.96735427    0.48519112
H                 -4.79072818   -2.00440952    0.73783776
H                 -5.64464222   -0.56828361    1.29162073
H                 -5.62222310   -0.97053758   -0.42791251
C                  4.99798604    0.14097612    0.56044668
H                  5.60408179    0.25801941   -0.34534293
H                  5.51002995    0.67667620    1.37085200
H                  4.99642842   -0.91853632    0.81628769
C                 -1.02585815   -2.76089248   -3.65385605
H                 -2.11502350   -2.82338073   -3.72826859
H                 -0.69219194   -1.88058003   -4.20688168
H                 -0.59223585   -3.64678362   -4.12274308
C                  4.01789088    5.07526445    0.73845321
H                  3.94331814    6.13863193    0.49146678
H                  3.07713587    4.76405190    1.19729408
H                  4.81135448    4.95557465    1.48155786
N                 -5.03748554    1.78482591   -0.31460896
C                 -5.23596258    3.21387547   -0.50503631
H                 -5.82827932    1.29711935    0.07479217
H                 -4.51993095    3.56763925   -1.25164454
H                 -6.22502742    3.34145362   -0.95427002
C                 -5.13470745    4.05915130    0.77210117
H                 -4.15483868    3.95261953    1.24228178
H                 -5.29163454    5.11785679    0.54484598
H                 -5.89271136    3.75402877    1.49913840

1 2 1.0 6 1.0 56 2.0
2 3 2.0 15 1.0
3 4 1.0 18 1.0
4 5 1.0 7 2.0
5 6 2.0 16 1.0
6 40 1.0
7 8 1.0 24 1.0
8 9 2.0 14 1.0
9 10 1.0 18 1.0
10 11 1.0 12 2.0
11
12 13 1.0 19 1.0
13 14 2.0 44 1.0
14 17 1.0
15
16
17
18
19 20 1.0 21 1.0
20 22 1.0 23 1.0 52 1.0
21
22
23
24 25 1.0 29 2.0
25 26 2.0 30 1.0
26 27 1.0 31 1.0
27 28 2.0 32 1.0
28 29 1.0 33 1.0
29 34 1.0
30
31
32
33
34 35 2.0 36 1.0
35
36 37 1.0
37 38 1.0 39 1.0 48 1.0
38
39
40 41 1.0 42 1.0 43 1.0
41
42
43
44 45 1.0 46 1.0 47 1.0
45
46
47
48 49 1.0 50 1.0 51 1.0
49
50
51
52 53 1.0 54 1.0 55 1.0
53
54
55
56 57 1.0 58 1.0
57 59 1.0 60 1.0 61 1.0
58
59
60
61 62 1.0 63 1.0 64 1.0
62
63
64


下面是log文件
Entering Link 1 = C:\G09W\l1.exe PID=      3252.
  
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
            Gaussian, Inc.  All Rights Reserved.
  
This is part of the Gaussian(R) 09 program.  It is based on
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 09, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.

******************************************
Gaussian 09:  IA32W-G09RevC.01 23-Sep-2011
                03-Apr-2016
******************************************
%nosave
%chk=C:\Users\sjz\Documents\sjz\Gaussian\R6G\R6G\R6G.chk
----------------------------------------------------------------------
# freq=raman ub3lyp/6-311g(d,p) guess=read geom=(connectivity,allcheck
)
----------------------------------------------------------------------
1/10=4,29=7,30=1,38=1,57=2/1,3;
2/12=2,40=1/2;
3/5=4,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,71=2,74=-5,116=2/1,2,3;
4/5=1/1;
5/5=2,38=6,98=1/2;
8/6=4,10=90,11=11/1;
10/13=10,15=4/2;
11/6=3,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
Structure from the checkpoint file:  C:\Users\sjz\Documents\sjz\Gaussian\R6G\R6G\R6G.chk
---
R6G
---
Charge =  0 Multiplicity = 2
Redundant internal coordinates found in file.
C,0,1.2364925568,4.721674048,0.1335774118
C,0,0.4425751996,3.6807234285,-0.3706549084
C,0,0.6738695601,3.1625423473,-1.6341381803
C,0,1.6910925628,3.648080396,-2.4862304791
C,0,2.4828858508,4.6890985812,-1.9412257713
C,0,2.2846737332,5.2288488944,-0.6808419684
C,0,1.8820640531,3.0463601047,-3.7789443834
C,0,0.9726795425,2.0037575209,-4.1660906068
C,0,-0.0246337054,1.5766567042,-3.2620201714
C,0,-0.9507512063,0.5965452618,-3.5730406753
H,0,-1.6811419797,0.3396115195,-2.818388031
C,0,-0.9301282069,-0.0292404045,-4.8288168934
C,0,0.0439524626,0.3847930373,-5.7787171263
C,0,0.9429498085,1.37744844,-5.4356190627
H,0,-0.3643788119,3.2488529821,0.2048627572
H,0,3.2944160786,5.0836015992,-2.5402899082
H,0,1.6734772184,1.6738696957,-6.1758754575
O,0,-0.1484674228,2.1324039445,-2.0102217477
N,0,-1.8004962716,-1.0564124481,-5.1488421196
C,0,-2.96417765,-1.4241725215,-4.3581103119
H,0,-1.8572282471,-1.2840670672,-6.1281106801
H,0,-2.655801946,-1.5345366807,-3.3146790693
H,0,-3.2729934699,-2.4203794405,-4.6871080027
C,0,2.9116864028,3.5635008692,-4.7122592469
C,0,2.8383043196,4.9065626474,-5.1280313354
C,0,3.742534304,5.4479951255,-6.0323398105
C,0,4.7479371749,4.6485178289,-6.5739309613
C,0,4.8310269489,3.3144011889,-6.1974781865
C,0,3.9466390156,2.7705549801,-5.257088763
H,0,2.0324171193,5.5205487595,-4.7431329295
H,0,3.6490683782,6.4863148084,-6.3311673202
H,0,5.4499564468,5.055586561,-7.2924532557
H,0,5.5896639718,2.6720422179,-6.6294787094
C,0,4.1372061849,1.301638467,-4.9661317365
O,0,4.0380288125,0.4748124914,-5.8375820591
O,0,4.478836362,0.9034030778,-3.7222477949
C,0,4.8815647041,1.8346725106,-2.6905457721
H,0,3.9933617112,2.2945176593,-2.2567958562
H,0,5.504381828,2.6199781518,-3.1264944673
C,0,3.1807173636,6.3287573716,-0.168189013
H,0,3.9537809939,6.5709361465,-0.8985865383
H,0,2.6253872816,7.2545424228,0.0321951604
H,0,3.6810744528,6.0428011393,0.7645288416
C,0,0.1105260197,-0.2679865408,-7.1365016992
H,0,0.2521848564,-1.3516967754,-7.0527717197
H,0,-0.8020352851,-0.0995164516,-7.7236727432
H,0,0.9486419687,0.1263165115,-7.7110539124
C,0,5.6486738145,1.0397396432,-1.6513718585
H,0,5.9580370424,1.6970254483,-0.8340636124
H,0,5.0232384736,0.2460099094,-1.2379180277
H,0,6.5392093728,0.5835880818,-2.0890457506
C,0,-4.1496996702,-0.454183683,-4.4615665669
H,0,-4.9792477131,-0.7937051654,-3.8339609288
H,0,-3.8674250469,0.5507549007,-4.1408993314
H,0,-4.5095850712,-0.3906054619,-5.4923695469
N,0,1.0642579932,5.2211290172,1.4156117296
C,0,-0.0882196969,4.9329258915,2.2561902038
H,0,1.5011182153,6.1120795057,1.5894104032
H,0,-0.2446800384,3.8510123493,2.2722229338
H,0,0.1847047499,5.2114596532,3.2780842181
C,0,-1.3825491323,5.6520421655,1.8519542602
H,0,-1.6808639197,5.390904287,0.8344196131
H,0,-2.1991214534,5.3810045118,2.5278805837
H,0,-1.2527456754,6.737090794,1.8974865217
  WANTED AN INTEGER AS INPUT.
  FOUND A STRING AS INPUT.
R6G                                                                             
                                                                                 
                                                                                                                                          
?
Error termination via Lnk1e in C:\G09W\l101.exe at Sun Apr 03 10:55:58 2016.
Job cpu time:  0 days  0 hours  0 minutes  0.0 seconds.
File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=     77 Scr=      1
回复此楼

» 猜你喜欢

» 本主题相关商家推荐: (我也要在这里推广)
1楼 2016-04-03 11:07:17
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

不取俗名

木虫 (正式写手)

【答案】应助回帖

感谢参与，应助指数 +1
最好就别猜省那个时间了，直接单点算frep吧

发自小木虫Android客户端
赞一下 回复此楼
2楼2016-04-03 12:21:07
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

小范范1989

木虫 (著名写手)
你用guess=read geom=allcheck了。下面的坐标还有写吗？
%nosave
%chk=C:\Users\sjz\Documents\sjz\Gaussian\R6G\R6G\R6G.chk
# freq=raman ub3lyp/6-311g(d,p) guess=read geom=allcheck
试试这个。
不过你用你的电脑跑频率，是不是对电脑不太好。
赞一下 回复此楼
It doesn't matter how slow you are, as long as you're determined to get there, you'll get there.
3楼2016-04-04 07:59:51
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
相关版块跳转 我要订阅楼主 SJZ0508 的主题更新
31/1返回列表
普通表情 龙 兔 虎 猫
信息提示
关闭
请填处理意见
关闭