skeeterhuang

鐵蟲 (初入文壇)

應(yīng)助: 0 (幼兒園)
金幣: 0.5
帖子: 48
在線: 57.5小時(shí)
蟲號(hào): 1040317
注冊(cè): 2010-06-11
性別: MM
專業(yè): 環(huán)境微生物學(xué)

[求助] 求助：關(guān)于chem3d調(diào)用gaussian09

我在chem3d中調(diào)用gaussian →mininize (energy/geometry)，但是出現(xiàn)下面錯(cuò)誤提示，求大神幫助啊~

chem3d提示：
----------- Gaussian Interface ------------
Model: Untitled-1

1) Gaussian Job: # RHF/6-31G Opt Test
error: An error has occurred during the Gaussian calculation. Please see the Gaussian output file for more information: E:\min\paper\2013e\flavone qsar\mocule\gaussian\Untitled-1.out
--------------------------------------------

輸出文件如下：
Entering Link 1 = C:\G09W\l1.exe PID=    4668.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02,
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, 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, 2009.

******************************************
Gaussian 09:  IA32W-G09RevA.02 11-Jun-2009
            04-Jun-2013
******************************************
%Chk=Untitled-1.chk
--------------------
# RHF/6-31G Opt Test
--------------------
1/18=20,19=15,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;

回復(fù)此樓

» 本帖附件資源列表

歡迎監(jiān)督和反饋：小木蟲僅提供交流平臺(tái)，不對(duì)該內(nèi)容負(fù)責(zé)。
本內(nèi)容由用戶自主發(fā)布，如果其內(nèi)容涉及到知識(shí)產(chǎn)權(quán)問題，其責(zé)任在于用戶本人，如對(duì)版權(quán)有異議，請(qǐng)聯(lián)系郵箱：xiaomuchong@tal.com
附件 1 : Untitled-1.out

2013-06-04 22:41:32, 3.98 K

» 猜你喜歡

南大化學(xué)調(diào)劑已經(jīng)有11人回復(fù)
求助電催化劑制備，怎么在碳布表面生長(zhǎng)PdCo合金已經(jīng)有0人回復(fù)
物理化學(xué)論文潤(rùn)色/翻譯怎么收費(fèi)? 已經(jīng)有97人回復(fù)
求助電催化劑制備，怎么在碳布表面生長(zhǎng)PdCo合金已經(jīng)有0人回復(fù)
0703調(diào)劑已經(jīng)有2人回復(fù)
304求調(diào)劑已經(jīng)有3人回復(fù)
1 已經(jīng)有14人回復(fù)
0703 調(diào)劑已經(jīng)有4人回復(fù)
上海華東理工大學(xué)機(jī)械與動(dòng)力工程學(xué)院先進(jìn)材料與制造研究組招聘公告已經(jīng)有0人回復(fù)

» 本主題相關(guān)價(jià)值貼推薦，對(duì)您同樣有幫助:

Gaussian09 溶劑化發(fā)射光譜的例子第3步出錯(cuò) 已經(jīng)有10人回復(fù)
gaussian09 linux安裝問題已經(jīng)有5人回復(fù)
gaussian 09 做好輸入文件后總是關(guān)聯(lián)不上，總說(shuō)找不到文件，請(qǐng)高手指點(diǎn)！已經(jīng)有16人回復(fù)
Linux Gaussian09 無(wú)法安裝。。求高人指點(diǎn) 已經(jīng)有10人回復(fù)
【求助】求助Gaussian09使用手冊(cè)（中文）已經(jīng)有3人回復(fù)
【求助】gaussian09 錯(cuò)誤已經(jīng)有6人回復(fù)
【求助】Gaussian09使用幫助已經(jīng)有12人回復(fù)
【求助】Gaussian09作業(yè)中斷，可否接著斷點(diǎn)繼續(xù)計(jì)算？已經(jīng)有11人回復(fù)
【求助】求助一個(gè)關(guān)于chem 3D的問題已經(jīng)有9人回復(fù)
【求助】大熱天，linux-gaussian 09安裝失敗,解壓提示：error,data integrity, 已經(jīng)有4人回復(fù)
【求助】【求助】請(qǐng)問Chem3D怎么計(jì)算分子直徑及分子體積？已經(jīng)有12人回復(fù)
【求助】Linux下gaussian09安裝問題請(qǐng)教已經(jīng)有6人回復(fù)
【求助】Gaussview可以直接導(dǎo)入Chem3D保存的Gauss/Gif文件嗎？已經(jīng)有7人回復(fù)
【求助】Gaussian09 優(yōu)化激發(fā)態(tài)出錯(cuò) 已經(jīng)有8人回復(fù)

1樓 2013-06-04 22:44:13

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

stalart

木蟲 (正式寫手)

應(yīng)助: 284 (大學(xué)生)
金幣: 1541.4
紅花: 9
帖子: 488
在線: 129小時(shí)
蟲號(hào): 1986267
注冊(cè): 2012-09-09
專業(yè): 理論和計(jì)算化學(xué)

【答案】應(yīng)助回帖

★
感謝參與，應(yīng)助指數(shù) +1
gmy1990: 金幣+1 2013-06-05 03:38:28

不是你畫的分子有問題吧？從out文件看連分子結(jié)構(gòu)都沒有讀入就死掉了。

贊一下

回復(fù)此樓

2樓2013-06-04 23:37:03

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

skeeterhuang

鐵蟲 (初入文壇)

應(yīng)助: 0 (幼兒園)
金幣: 0.5
帖子: 48
在線: 57.5小時(shí)
蟲號(hào): 1040317
注冊(cè): 2010-06-11
性別: MM
專業(yè): 環(huán)境微生物學(xué)

引用回帖:

2樓: Originally posted by stalart at 2013-06-04 23:37:03
不是你畫的分子有問題吧？從out文件看連分子結(jié)構(gòu)都沒有讀入就死掉了。

應(yīng)該沒有問題，我就用H2O試的

贊一下

回復(fù)此樓

3樓2013-06-05 10:02:57

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

stalart

木蟲 (正式寫手)

應(yīng)助: 284 (大學(xué)生)
金幣: 1541.4
紅花: 9
帖子: 488
在線: 129小時(shí)
蟲號(hào): 1986267
注冊(cè): 2012-09-09
專業(yè): 理論和計(jì)算化學(xué)

【答案】應(yīng)助回帖

你試一下03行不行，先排除版本不兼容的問題。

贊一下

回復(fù)此樓

4樓2013-06-05 10:38:51

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

skeeterhuang

鐵蟲 (初入文壇)

應(yīng)助: 0 (幼兒園)
金幣: 0.5
帖子: 48
在線: 57.5小時(shí)
蟲號(hào): 1040317
注冊(cè): 2010-06-11
性別: MM
專業(yè): 環(huán)境微生物學(xué)

引用回帖:

4樓: Originally posted by stalart at 2013-06-05 10:38:51
你試一下03行不行，先排除版本不兼容的問題。

我用的是chem3d是12.0的，gaussian我沒有03的。。。

贊一下

回復(fù)此樓

5樓2013-06-05 10:56:11

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

最具人氣熱帖推薦 [查看全部]	作者	回/看	最后發(fā)表

[考研] 生物學(xué)071000 329分求調(diào)劑 +3	我愛生物生物愛?/a> 2026-03-17	3/150	2026-03-18 10:12 by macy2011
[考研] 環(huán)境工程調(diào)劑 +8	大可digkids 2026-03-16	8/400	2026-03-18 09:36 by zhukairuo
[考博] 環(huán)境領(lǐng)域全國(guó)重點(diǎn)實(shí)驗(yàn)室招收博士1-2名 +3	QGZDSYS 2026-03-13	3/150	2026-03-18 00:13 by PY-Hzb
[考研] 能源材料化學(xué)課題組招收碩士研究生8-10名 +3	脫穎而出 2026-03-16	6/300	2026-03-17 21:19 by z1z2z3879
[考研] 268求調(diào)劑 +7	好運(yùn)連綿不絕 2026-03-12	8/400	2026-03-17 20:28 by xilongliang
[考研] 085601求調(diào)劑 +4	Du.11 2026-03-16	4/200	2026-03-17 17:08 by ruiyingmiao
[考研] 274求調(diào)劑0856材料化工 +13	z2839474511 2026-03-11	14/700	2026-03-17 16:51 by share_joy
[考研] 211本，11408一志愿中科院277分，曾在中科院自動(dòng)化所實(shí)習(xí) +6	Losir 2026-03-12	7/350	2026-03-17 12:09 by danranxie
[考研] 11408 一志愿西電，277分求調(diào)劑 +3	zhouzhen654 2026-03-16	3/150	2026-03-17 07:03 by laoshidan
[考研] 333求調(diào)劑 +3	文思客 2026-03-16	7/350	2026-03-16 18:21 by 文思客
[考研] 304求調(diào)劑 +3	曼殊2266 2026-03-14	3/150	2026-03-16 16:39 by houyaoxu
[考研] 070305求調(diào)劑 +3	mlpqaz03 2026-03-14	4/200	2026-03-15 11:04 by peike
[考研] 294求調(diào)劑 +3	Zys010410@ 2026-03-13	4/200	2026-03-15 10:59 by zhq0425
[考研] 330求調(diào)劑 +3	?醬給調(diào)劑跪了 2026-03-13	3/150	2026-03-14 10:13 by JourneyLucky
[考研] 求調(diào)劑（材料與化工327） +4	愛吃香菜啦 2026-03-11	4/200	2026-03-13 22:11 by JourneyLucky
[考研] 0703化學(xué)一志愿211 總分320求調(diào)劑 +5	瑪卡巴卡啊哈 2026-03-11	5/250	2026-03-13 21:40 by JourneyLucky
[考研] 材料工程調(diào)劑 +4	咪咪空空 2026-03-11	4/200	2026-03-13 19:57 by JourneyLucky
[考研] 工科278分求調(diào)劑 +5	周慢熱啊 2026-03-12	7/350	2026-03-13 15:49 by JourneyLucky
[考研] 工科調(diào)劑 +4	Jiang191123！ 2026-03-11	4/200	2026-03-13 15:15 by Miko19
[考研] 270求調(diào)劑 085600材料與化工專碩 +3	YXCT 2026-03-11	3/150	2026-03-13 10:13 by houyaoxu