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各位大家好！在用Gaussian计算分子的极性时，没有看到报错信息，结果也没有出来。
请高手指点！
这个是OutPUT:
Entering Gaussian System, Link 0=g09
Input=Ba400.gjf
Output=Ba400.log
Initial command:
~/BA/Gau-10929.inp -scrdir=xxx/BA/
Entering Link 1 = xxx/g09/l1.exe PID= 10942.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010,
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 B.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: EM64L-G09RevB.01 12-Aug-2010
5-Feb-2020
******************************************
%mem=20GB
%nprocshared=12
Will use up to 12 processors via shared memory.
---------------------------------------------------
# rmp2/cc-pvdz guess=huckel geom=connectivity polar
---------------------------------------------------
1/38=1,57=2/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3;
4/11=4/1;
5/5=2,38=5,98=1/2;
8/6=4,8=1,10=1,19=10,30=-1/1;
9/15=5,16=-3/6;
10/6=2,13=10,21=1/2;
8/6=4,8=1,10=1,19=10,30=-1/11,4;
10/5=1,20=4/2;
11/12=2,14=10,16=1,17=2,28=-2,32=3,42=3/12;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 4.1722 -0.9796 -0.0053
C 3.4663 -2.3487 -0.0034
C 1.928 -2.4219 -0.0003
C 1.0957 -1.1264 0.0007
C 1.8016 0.242 0.0001
C 3.3394 0.3159 -0.003
C -0.4424 -1.1991 0.0015
C -1.1486 -2.5676 0.003
C -0.3163 -3.8634 0.004
C 1.222 -3.7906 0.0019
C -2.6869 -2.6402 0.0029
C -3.519 -1.3443 -0.0001
C -2.8128 0.0243 -0.0018
C -1.2745 0.0967 -0.0001
C 0.9698 1.5374 0.0019
C -0.5682 1.4652 0.0005
C -1.3997 2.7612 -0.0009
C -0.6927 4.1294 0.0017
C 0.8458 4.2014 0.0054
C 1.6771 2.905 0.005
C -3.6445 1.3203 -0.0051
C -2.938 2.6888 -0.0046
H 5.3109 -0.9253 -0.0081
H 4.0825 -3.3077 -0.0045
H 3.861 1.3297 -0.004
H -0.8391 -4.8765 0.0056
H 1.8381 -4.7498 0.0016
H -3.2097 -3.6533 0.0046
H -4.6577 -1.398 -0.001
H -1.3081 5.0889 0.0008
H 1.3691 5.2141 0.0084
H 2.8159 2.9571 0.007
H -4.7833 1.2667 -0.008
H -3.5537 3.6483 -0.0064
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 4.172200 -0.979600 -0.005300
3 6 0 1.928000 -2.421900 -0.000300
4 6 0 1.095700 -1.126400 0.000700
5 6 0 1.801600 0.242000 0.000100
6 6 0 3.339400 0.315900 -0.003000
7 6 0 -0.442400 -1.199100 0.001500
8 6 0 -1.148600 -2.567600 0.003000
9 6 0 -0.316300 -3.863400 0.004000
10 6 0 1.222000 -3.790600 0.001900
11 6 0 -2.686900 -2.640200 0.002900
12 6 0 -3.519000 -1.344300 -0.000100
13 6 0 -2.812800 0.024300 -0.001800
13 6 0 -2.812800 0.024300 -0.001800
15 6 0 0.969800 1.537400 0.001900
16 6 0 -0.568200 1.465200 0.000500
17 6 0 -1.399700 2.761200 -0.000900
18 6 0 -0.692700 4.129400 0.001700
19 6 0 0.845800 4.201400 0.005400
20 6 0 1.677100 2.905000 0.005000
21 6 0 -3.644500 1.320300 -0.005100
22 6 0 -2.938000 2.688800 -0.004600
23 1 0 5.310900 -0.925300 -0.008100
24 1 0 4.082500 -3.307700 -0.004500
25 1 0 3.861000 1.329700 -0.004000
26 1 0 -0.839100 -4.876500 0.005600
27 1 0 1.838100 -4.749800 0.001600
28 1 0 -3.209700 -3.653300 0.004600
29 1 0 -4.657700 -1.398000 -0.001000
30 1 0 -1.308100 5.088900 0.000800
31 1 0 1.369100 5.214100 0.008400
32 1 0 2.815900 2.957100 0.007000
33 1 0 -4.783300 1.266700 -0.008000
34 1 0 -3.553700 3.648300 -0.006400
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 2 3 4 5
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1897336887D+00 E2= -0.4100833227D+00
alpha-beta T2 = 0.9248893411D+00 E2= -0.2149852194D+01
beta-beta T2 = 0.1897336887D+00 E2= -0.4100833227D+00
ANorm= 0.1518010777D+01
E2 = -0.2970018839D+01 EUMP2 = -0.84277993915169D+03
Differentiating once with respect to electric field.
with respect to dipole field.
Electric field/nuclear overlap derivatives assumed to be zero.
There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0.
3 vectors produced by pass 0 Test12= 7.10D-13 3.33D-08 XBig12= 2.65D+02 1.08D+01.
AX will form 3 AO Fock derivatives at one time.
3 vectors produced by pass 1 Test12= 7.10D-13 3.33D-08 XBig12= 2.37D+01 8.79D-01.
3 vectors produced by pass 2 Test12= 7.10D-13 3.33D-08 XBig12= 4.02D+00 7.32D-01.
3 vectors produced by pass 3 Test12= 7.10D-13 3.33D-08 XBig12= 1.01D+00 3.85D-01.
3 vectors produced by pass 4 Test12= 7.10D-13 3.33D-08 XBig12= 2.39D-01 2.00D-01.
3 vectors produced by pass 5 Test12= 7.10D-13 3.33D-08 XBig12= 2.19D-02 4.14D-02.
3 vectors produced by pass 6 Test12= 7.10D-13 3.33D-08 XBig12= 5.83D-03 1.71D-02.
3 vectors produced by pass 7 Test12= 7.10D-13 3.33D-08 XBig12= 7.83D-04 5.69D-03.
3 vectors produced by pass 8 Test12= 7.10D-13 3.33D-08 XBig12= 1.46D-04 2.23D-03.
3 vectors produced by pass 9 Test12= 7.10D-13 3.33D-08 XBig12= 2.08D-05 1.09D-03.
3 vectors produced by pass 10 Test12= 7.10D-13 3.33D-08 XBig12= 2.48D-06 3.12D-04.
3 vectors produced by pass 11 Test12= 7.10D-13 3.33D-08 XBig12= 5.89D-07 1.42D-04.
3 vectors produced by pass 12 Test12= 7.10D-13 3.33D-08 XBig12= 5.17D-08 4.47D-05.
3 vectors produced by pass 13 Test12= 7.10D-13 3.33D-08 XBig12= 4.94D-09 2.08D-05.
2 vectors produced by pass 14 Test12= 7.10D-13 3.33D-08 XBig12= 6.78D-10 8.54D-06.
2 vectors produced by pass 15 Test12= 7.10D-13 3.33D-08 XBig12= 7.78D-11 2.02D-06.
2 vectors produced by pass 16 Test12= 7.10D-13 3.33D-08 XBig12= 9.57D-12 3.14D-07.
2 vectors produced by pass 17 Test12= 7.10D-13 3.33D-08 XBig12= 8.07D-13 1.46D-07.
1 vectors produced by pass 18 Test12= 7.10D-13 3.33D-08 XBig12= 8.08D-14 4.80D-08.
Inverted reduced A of dimension 51 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
MDV= 2684354560.
Form MO integral derivatives with frozen-active canonical formalism.
Discarding MO integrals.
Reordered first order wavefunction length = 908402688
In DefCFB: NBatch= 1 ICI= 72 ICA=296 LFMax= 99
Large arrays: LIAPS= 3058698240 LIARS= 124675200 words.
到这里就没有东西了！自己也不晓得是哪里出问题！
下面是INPUT文件：
%mem=20GB
%nprocshared=12
# rmp2/cc-pvdz guess=huckel geom=connectivity polar
Title Card Required
0 1
C 4.17220000 -0.97960000 -0.00530000
C 3.46630000 -2.34870000 -0.00340000
C 1.92800000 -2.42190000 -0.00030000
C 1.09570000 -1.12640000 0.00070000
C 1.80160000 0.24200000 0.00010000
C 3.33940000 0.31590000 -0.00300000
C -0.44240000 -1.19910000 0.00150000
C -1.14860000 -2.56760000 0.00300000
C -0.31630000 -3.86340000 0.00400000
C 1.22200000 -3.79060000 0.00190000
C -2.68690000 -2.64020000 0.00290000
C -3.51900000 -1.34430000 -0.00010000
C -2.81280000 0.02430000 -0.00180000
C -1.27450000 0.09670000 -0.00010000
C 0.96980000 1.53740000 0.00190000
C -0.56820000 1.46520000 0.00050000
C -1.39970000 2.76120000 -0.00090000
C -0.69270000 4.12940000 0.00170000
C 0.84580000 4.20140000 0.00540000
C 1.67710000 2.90500000 0.00500000
C -3.64450000 1.32030000 -0.00510000
C -2.93800000 2.68880000 -0.00460000
H 5.31090000 -0.92530000 -0.00810000
H 4.08250000 -3.30770000 -0.00450000
H 3.86100000 1.32970000 -0.00400000
H -0.83910000 -4.87650000 0.00560000
H 1.83810000 -4.74980000 0.00160000
H -3.20970000 -3.65330000 0.00460000
H -4.65770000 -1.39800000 -0.00100000
H -1.30810000 5.08890000 0.00080000
H 1.36910000 5.21410000 0.00840000
H 2.81590000 2.95710000 0.00700000
H -4.78330000 1.26670000 -0.00800000
H -3.55370000 3.64830000 -0.00640000
1 2 1.0 6 2.0 23 1.0
2 3 2.0 24 1.0
3 4 1.0 10 1.0
4 5 1.0 7 2.0
5 6 1.0 15 2.0
6 25 1.0
7 8 1.0 14 1.0
8 9 1.0 11 2.0
9 10 2.0 26 1.0
10 27 1.0
11 12 1.0 28 1.0
12 13 2.0 29 1.0
13 14 1.0 21 1.0
14 16 2.0
15 16 1.0 20 1.0
16 17 1.0
17 18 2.0 22 1.0
18 19 1.0 30 1.0
19 20 2.0 31 1.0
20 32 1.0
21 22 2.0 33 1.0
22 34 1.0
23
24
25
26
27
28
29
30
31
32
33
34
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发表于 Post on 2020-2-6 10:27:39
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发表于 Post on 2020-2-6 19:08:55