Gaussian 算不了，不知道是哪里错了！还有几个类似化合物却能算！
gif如下：
%chk=C:\G09W\20151202  9150\20151202 xb9150.chk
# opt freq hf/6-311g geom=connectivity

xb9150

0 1
Cl                -0.51960000    2.50800000    9.57840000
Cl                 0.42160000    5.56810000   12.20330000
S                  4.24920000    0.35500000    9.48040000
N                  2.58630000    2.49170000    9.59110000
H                  2.16060000    3.02810000   10.11080000
N                  3.42370000    1.69750000   11.57960000
H                  3.96090000    1.15090000   11.96930000
N                  2.00720000    3.54710000   11.95800000
N                  2.97600000    2.27990000   13.74940000
O                  3.04410000    2.14910000    7.36580000
O                  2.51790000    2.91630000   15.91400000
C                  0.01090000    3.66510000    8.42530000
C                 -0.90320000    4.61660000    7.98490000
H                 -1.76280000    4.62050000    8.34000000
C                 -0.56500000    5.54620000    7.03950000
H                 -1.19610000    6.16070000    6.74210000
C                  0.69380000    5.56640000    6.54150000
H                  0.93510000    6.21860000    5.92360000
C                  1.61650000    4.63460000    6.93810000
H                  2.47040000    4.64300000    6.56920000
C                  1.28420000    3.66960000    7.89500000
C                  2.37490000    2.68890000    8.21780000
C                  3.37740000    1.56150000   10.21920000
C                  2.75320000    2.57030000   12.45350000
C                  1.40700000    4.31160000   12.88240000
C                  1.52990000    4.17010000   14.21740000
H                  1.10810000    4.72950000   14.82850000
C                  2.35550000    3.09610000   14.59790000
C                  3.31650000    1.85590000   16.34110000
H                  3.00200000    1.03910000   15.94680000
H                  3.27150000    1.78620000   17.29800000
H                  4.22510000    2.01140000   16.07360000

1 12 1.0
2 25 1.0
3 23 1.0
4 5 1.0 22 1.0 23 1.0
5
6 7 1.0 23 1.0 24 1.0
7
8 24 1.0 25 1.0
9 24 1.0 28 1.0
10 22 2.0
11 28 1.0 29 1.0
12 13 1.0 21 1.0
13 14 1.0 15 1.0
14
15 16 1.0 17 1.0
16
17 18 1.0 19 1.0
18
19 20 1.0 21 1.0
20
21 22 1.0
22
23
24
25 26 1.0
26 27 1.0 28 1.0
27
28
29 30 1.0 31 1.0 32 1.0
30
31
32

out文件如下：
Entering Link 1 = C:\G03W\l1.exe PID=      5688.
  
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 D.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-G03RevD.01 13-Oct-2005
                14-Jan-2017
******************************************
%chk=C:\G09W\20151202 9150\20151202 xb9150.chk
fname=C:\G09W\20151202 9150\20151202 xb9150.chk fd = -1

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