24小时热门版块排行榜

>论坛更新日志 (3704)
>导师招生 (304)
>休闲灌水 (163)
>招聘信息布告栏 (135)
>论文道贺祈福 (110)
>硕博家园 (87)
>文献求助 (62)
>虫友互识 (55)
>找工作 (43)
>考研 (41)
>生物科学 (29)
>博后之家 (28)
>考博 (23)
>基金申请 (20)
>医学 (18)
>教师之家 (14)

返回列表

当前主题已经存档。

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

xiaochun8790

应助: (幼儿园)
在线:
虫号: 559811

[交流] 【求助】关于gaussian量化计算的问题？有效日期至2009年1月30日

这个gaussian计算可真把我愁坏了！！
我输入的是：

%Chk=04W.chk
# RB3LYP/6-31+G(d) MASSAGE SCRF=DIPOLE

04W

0 1
            8          0       1.542307 -0.104146 -0.000008
            1          0       0.548260 -0.143505 -0.000134
            1          0       1.731472 0.846034 -0.000009
            7          0    -1.343386 0.002059 -0.000029
            1          0    -1.695701 0.507877 -0.813609
            1          0    -1.823698 -0.897926 -0.000770
            1          0    -1.695088 0.506275 0.814785

1 Nuc 0.0
2 Nuc 0.0
3 Nuc 0.0

3.15 78.39

可是老算不过去，不知怎么回事，希望高手帮忙！！

它的out输出文件是：
Entering Link 1 = C:\G03W\l1.exe PID=    2068.

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

This is the Gaussian(R) 03 program.  It is based on the
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 DFARS:

                  RESTRICTED RIGHTS LEGEND

Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

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 subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA


---------------------------------------------------------------
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 03, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2003.

*********************************************
Gaussian 03:  x86-Win32-G03RevB.01 3-Mar-2003
               03-Dec-2008
*********************************************
%Chk=04W.chk
Default route:  MaxDisk=2000MB
--------------------------------------
# RB3LYP/6-31+G(d) MASSAGE SCRF=DIPOLE
--------------------------------------

Warning!  SCF SP cutoffs with diffuse functions may be unreliable.
Consider SCF=Tight

1/38=1,46=1/1;
2/15=1,17=6,18=5,40=1/2;
3/5=1,6=6,7=11,10=10,11=2,16=1,25=1,30=1,70=4101,72=1,74=-5/1,2,3;
4/7=1/1;
5/5=2,32=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
---
04W
---
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
8                   0    1.54231  -0.10415  -0.00001
1                   0    0.54826  -0.14351  -0.00013
1                   0    1.73147 0.84603  -0.00001
7                   0 -1.34339 0.00206  -0.00003
1                   0 -1.6957 0.50788  -0.81361
1                   0 -1.8237 -0.89793  -0.00077
1                   0 -1.69509 0.50628 0.81479

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       8          0       1.542307 -0.104146 -0.000008
2       1          0       0.548260 -0.143505 -0.000134
3       1          0       1.731472 0.846034 -0.000009
4       7          0    -1.343386 0.002059 -0.000029
5       1          0    -1.695701 0.507877 -0.813609
6       1          0    -1.823698 -0.897926 -0.000770
7       1          0    -1.695088 0.506275 0.814785
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  O 0.000000
   2  H 0.994826 0.000000
   3  H 0.968827 1.542458 0.000000
   4  N 2.887647 1.897238 3.188580 0.000000
   5  H 3.394291 2.474147 3.538617 1.020730 0.000000
   6  H 3.458334 2.489043 3.959878 1.020134 1.628918
   7  H 3.393704 2.473645 3.538451 1.020711 1.628395
                  6       7
   6  H 0.000000
   7  H 1.628942 0.000000
Symmetry turned off by external request.
Stoichiometry H5NO
Framework group  C1[X(H5NO)]
Deg. of freedom 15
Full point group                C1    NOp 1
Rotational constants (GHZ): 142.6240925    6.5714593    6.4978656
Standard basis: 6-31+G(d) (6D, 7F)
The nuclear charge for atom 1 has been changed to Z=  0 0.000000
The nuclear charge for atom 2 has been changed to Z=  0 0.000000
The nuclear charge for atom 3 has been changed to Z=  0 0.000000
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
48 basis functions, 84 primitive gaussians, 48 cartesian basis functions
   5 alpha electrons       5 beta electrons
   nuclear repulsion energy       11.8639148317 Hartrees.
NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 48 RedAO= T  NBF= 48
NBsUse= 48 1.00D-06 NBFU= 48
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 6.39D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn=       4 AccDes= 0.00D+00
HarFok:  IExCor= 402 AccDes= 0.00D+00 IRadAn=       4 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Warning:  off-atom basis functions, so minimal bfn integration tests in XC quadrature.
Spurious integrated density or basis function:
NE= 10 NElCor= 0 El error=1.84D-06 rel=1.84D-07 Tolerance=1.00D-03
Shell    8    absolute error=4.00D-01             Tolerance=no limit
Shell    5    signed error=2.73D-01             Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in C:\G03W\l401.exe at Wed Dec 03 08:42:32 2008.
Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds.
File lengths (MBytes):  RWF=    11 Int=    0 D2E=    0 Chk=    18 Scr=    1

希望大家帮我找出错误，帮忙解决它！！

回复此楼