Guassion计算分子轨道出错求帮助
刚给家里的电脑安装了高斯模拟，打算用家里的电脑算就不用占着自己的笔记本了。结果刚开始用一个苯做分子轨道计算测试，就出错了。麻烦各位大神路过能帮帮忙看看哪里出错了。
下面是计算后的输出文件内容：
Entering Link 1 = e:\sowftware\G03W\l1.exe PID= 6692.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 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 03, Revision E.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,
V. Bakken, 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., Wallingford CT, 2004.
******************************************
Gaussian 03: IA32W-G03RevE.01 11-Sep-2007
08-Aug-2017
******************************************
%nprocshared=3
Will use up to 3 processors via shared memory.
%mem=18MW
%chk=E:\sowftware\g09w\results\ben-test-13th.chk
-----------------------------------
# opt freq ub3lyp/6-31g maxdisk=6GB
-----------------------------------
1/14=-1,18=20,26=3,38=1/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4/7=2/1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20/3(3);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99//99;
2/9=110/2;
3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4/5=5,7=2,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------
ben-test-13th
-------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -1.27451 -1.04575 0.
C 0.12065 -1.04575 0.
C 0.81819 0.162 0.
C 0.12053 1.37051 -0.0012
C -1.27429 1.37043 -0.00168
C -1.97189 0.16222 -0.00068
H -1.82427 -1.99807 0.00045
H 0.67016 -1.99826 0.00132
H 1.91787 0.16208 0.00063
H 0.67073 2.32265 -0.00126
H -1.82441 2.32271 -0.00263
H -3.0715 0.16241 -0.00086
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3952 estimate D2E/DX2 !
! R2 R(1,6) 1.3948 estimate D2E/DX2 !
! R3 R(1,7) 1.0996 estimate D2E/DX2 !
! R4 R(2,3) 1.3947 estimate D2E/DX2 !
! R5 R(2,8) 1.0997 estimate D2E/DX2 !
! R6 R(3,4) 1.3954 estimate D2E/DX2 !
! R7 R(3,9) 1.0997 estimate D2E/DX2 !
! R8 R(4,5) 1.3948 estimate D2E/DX2 !
! R9 R(4,10) 1.0997 estimate D2E/DX2 !
! R10 R(5,6) 1.3951 estimate D2E/DX2 !
! R11 R(5,11) 1.0998 estimate D2E/DX2 !
! R12 R(6,12) 1.0996 estimate D2E/DX2 !
! A1 A(2,1,6) 119.9985 estimate D2E/DX2 !
! A2 A(2,1,7) 119.9972 estimate D2E/DX2 !
! A3 A(6,1,7) 120.0043 estimate D2E/DX2 !
! A4 A(1,2,3) 120.0086 estimate D2E/DX2 !
! A5 A(1,2,8) 119.9808 estimate D2E/DX2 !
! A6 A(3,2,8) 120.0106 estimate D2E/DX2 !
! A7 A(2,3,4) 119.9942 estimate D2E/DX2 !
! A8 A(2,3,9) 120.0128 estimate D2E/DX2 !
! A9 A(4,3,9) 119.993 estimate D2E/DX2 !
! A10 A(3,4,5) 119.994 estimate D2E/DX2 !
! A11 A(3,4,10) 119.9811 estimate D2E/DX2 !
! A12 A(5,4,10) 120.0249 estimate D2E/DX2 !
! A13 A(4,5,6) 120.0047 estimate D2E/DX2 !
! A14 A(4,5,11) 120.0113 estimate D2E/DX2 !
! A15 A(6,5,11) 119.984 estimate D2E/DX2 !
! A16 A(1,6,5) 120.0 estimate D2E/DX2 !
! A17 A(1,6,12) 120.008 estimate D2E/DX2 !
! A18 A(5,6,12) 119.992 estimate D2E/DX2 !
! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 !
! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 !
! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 !
! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 !
! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 !
! D6 D(2,1,6,12) 179.9892 estimate D2E/DX2 !
! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 !
! D8 D(7,1,6,12) -0.0056 estimate D2E/DX2 !
! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 !
! D10 D(1,2,3,9) 179.9619 estimate D2E/DX2 !
! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 !
! D12 D(8,2,3,9) 0.041 estimate D2E/DX2 !
! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 !
! D14 D(2,3,4,10) -179.9964 estimate D2E/DX2 !
! D15 D(9,3,4,5) -179.9846 estimate D2E/DX2 !
! D16 D(9,3,4,10) -0.0151 estimate D2E/DX2 !
! D17 D(3,4,5,6) 0.0131 estimate D2E/DX2 !
! D18 D(3,4,5,11) -179.9995 estimate D2E/DX2 !
! D19 D(10,4,5,6) -179.9563 estimate D2E/DX2 !
! D20 D(10,4,5,11) 0.0311 estimate D2E/DX2 !
! D21 D(4,5,6,1) -0.0376 estimate D2E/DX2 !
! D22 D(4,5,6,12) 179.9881 estimate D2E/DX2 !
! D23 D(11,5,6,1) 179.975 estimate D2E/DX2 !
! D24 D(11,5,6,12) 0.0007 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 64 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.274510 -1.045752 0.000000
2 6 0 0.120650 -1.045752 0.000000
3 6 0 0.818188 0.161999 0.000000
4 6 0 0.120534 1.370508 -0.001199
5 6 0 -1.274291 1.370430 -0.001678
6 6 0 -1.971892 0.162224 -0.000682
7 1 0 -1.824269 -1.998069 0.000450
8 1 0 0.670158 -1.998265 0.001315
9 1 0 1.917868 0.162079 0.000634
10 1 0 0.670734 2.322651 -0.001258
11 1 0 -1.824413 2.322711 -0.002631
12 1 0 -3.071496 0.162407 -0.000862
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.395160 0.000000
3 C 2.416205 1.394712 0.000000
4 C 2.790065 2.416260 1.395427 0.000000
5 C 2.416183 2.789946 2.416356 1.394825 0.000000
6 C 1.394829 2.416183 2.790080 2.416236 1.395138
7 H 1.099610 2.165553 3.412986 3.889675 3.413102
8 H 2.165414 1.099655 2.165330 3.413316 3.889601
9 H 3.413229 2.165375 1.099680 2.165806 3.413209
10 H 3.889745 3.413024 2.165678 1.099680 2.165606
11 H 3.413055 3.889707 3.413506 2.165528 1.099761
12 H 2.165365 3.413128 3.889684 3.412999 2.165471
6 7 8 9 10
6 C 0.000000
7 H 2.165331 0.000000
8 H 3.412938 2.494427 0.000000
9 H 3.889760 4.320860 2.494768 0.000000
10 H 3.413344 4.989355 4.320917 2.494678 0.000000
11 H 2.165516 4.320781 4.989362 4.321228 2.495147
12 H 1.099604 2.494641 4.320704 4.989364 4.320988
11 12
11 H 0.000000
12 H 2.494420 0.000000
Stoichiometry C6H6
Framework group C1[X(C6H6)]
Deg. of freedom 30
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.176717 -1.383752 0.000564
2 6 0 1.110106 -0.844719 0.000564
3 6 0 1.286853 0.538749 0.000564
4 6 0 0.176454 1.383870 -0.000635
5 6 0 -1.110030 0.844894 -0.001114
6 6 0 -1.286660 -0.539018 -0.000118
7 1 0 -0.315850 -2.474525 0.001014
8 1 0 1.984956 -1.510960 0.001879
9 1 0 2.301110 0.963695 0.001198
10 1 0 0.316060 2.474652 -0.000694
11 1 0 -1.985357 1.510684 -0.002067
12 1 0 -2.300948 -0.963691 -0.000298
---------------------------------------------------------------------
Rotational constants (GHZ): 5.6865650 5.6862639 2.8432074
Standard basis: 6-31G (6D, 7F)
There are 66 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
66 basis functions, 156 primitive gaussians, 66 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 203.0307480985 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
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大神路过帮帮忙，我搞了好几天了，还是出错。。。
（1）请把软件名称Gaussian打对，不要显得门都还没入；
（2）请尽量换成G09及以上版本，G03古董了；
（3）log文件上传了，内容就不用再贴出来了，节省版面和空间；
（4）log文件只有前几十行，没给出最后的报错提示，不知道你出的啥错；
（5）算苯分子用ub3lyp固然是可以，但是用u优化的话要加guess=(mix,always)，否则一般是瞎搞，如果你不清楚这两个词的含义，请阅读高斯说明书。
还有，你这体系加maxdisk关键词没啥用
谢谢
，