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小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » 量化图形可视化软件 » 【求助】GV打开高斯out文件的小问题
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liuxianlv

金虫 (正式写手)

[交流] 【求助】GV打开高斯out文件的小问题已有5人参与

输入文件如下：
%nprocshared=4
%rwf=LOC1,2000MB,LOC2,2000MB,LOC3,2000MB,LOC4,2000MB,LOC5,2000MB,LOC6,2000MB,LOC7,  2000MB,LOC8, 2000MB
%mem=200MW
#p opt freq b3lyp/6-31g(d) geom=connectivity

Title Card Required

1 1
C                  2.13832500    0.12047400   -0.00001400
N                  4.05796600   -0.83950900   -0.00000600
N                  4.31886500    0.43367100    0.00004800
N                  2.72269200   -1.07205700   -0.00006100
N                  3.12072500    1.05059300   -0.00003600
H                  3.04633000    2.05862400    0.00036900
N                  0.80879400    0.48452100    0.00006400
C                 -0.06787800   -0.46262000   -0.00002800
H                  0.23996800   -1.51439600   -0.00016000
C                 -1.50267100   -0.19962900   -0.00001800
C                 -2.01543000    1.11122300   -0.00004300
C                 -2.39277200   -1.28692100    0.00003400
C                 -3.38863400    1.32224100   -0.00003500
H                 -1.31927300    1.94350400   -0.00008600
C                 -3.76930100   -1.07175200    0.00004400
H                 -1.99818100   -2.30025900    0.00004300
C                 -4.26809500    0.23228600    0.00001500
H                 -3.78101500    2.33533800   -0.00008000
H                 -4.45103200   -1.91734500    0.00007700
H                 -5.34135100    0.40219200    0.00002400
H                  0.53399946    1.44602396    0.00018720

1 4 1.5 5 1.5 7 1.5
2 3 1.5 4 1.0
3 5 1.0
4
5 6 1.0
6
7 8 2.0 21 1.0
8 9 1.0 10 1.0
9
10 11 1.5 12 1.5
11 13 1.5 14 1.0
12 15 1.5 16 1.0
13 17 1.5 18 1.0
14
15 17 1.5 19 1.0
16
17 20 1.0
18
19
20
21
结果正常结束并且优化4个YES，频率全为正。但是用GV打开时会出现以下警告，OK后能打开，哪位知道是啥问题不？谢谢！同时计算的其他分子没这问题，只有这一个有这样，重算了一下仍然如此。我算的是质子化的分子所以电荷为1。在XP平台下高斯03W.


[ Last edited by yjcmwgk on 2010-8-3 at 12:54 ]
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1楼2010-07-22 14:53:39
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zhjie717

金虫 (小有名气)
这是因为你的结构是类似直线型的很对称的结构，偶极矩为0，所以会出现这种情况
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我要加油
6楼2010-08-03 09:32:56
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gyli

木虫 (小有名气)

~~~~
把输出文件最后几行贴出来吧
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Gravitation cannot be held responsible for people falling in love.
2楼2010-07-27 13:42:27
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liuxianlv

金虫 (正式写手)
谢谢，正常结束看不出问题呢。

Leave Link  103 at Thu Jul 22 14:33:26 2010, MaxMem=  209715200 cpu:       0.0
(Enter C:\G03W\l9999.exe)
1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C8H8N5(1+)|PCUSER|22-Jul-2010|0||#P
GEOM=ALLCHECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/6-31G(D) FREQ||Title
  Card Required||1,1|C,2.1953296085,0.1646230141,0.0000300708|N,3.99061
64799,-0.9714206602,0.0000320793|N,4.3710565759,0.2614847561,0.0000001
432|N,2.63422076,-1.0708310795,0.0000415|N,3.2401435695,1.0138649245,0
.0000131788|H,3.3112567402,2.0250368826,0.0000495673|N,0.8393662845,0.
5202808999,0.0000163825|C,-0.1265974296,-0.3875789609,-0.0000081184|H,
0.2377296457,-1.4128400307,-0.000022665|C,-1.5211090466,-0.135823485,-
0.0000155712|C,-2.0979422684,1.1630693731,-0.0000003114|C,-2.367437931
4,-1.2766481763,-0.0000380628|C,-3.4724929942,1.3040273307,-0.00000664
31|H,-1.4780278366,2.056173034,0.0000142541|C,-3.745729263,-1.12270388
13,-0.0000440226|H,-1.9268991987,-2.2696711185,-0.0000501743|C,-4.2960
166436,0.1633442338,-0.000027899|H,-3.9181211164,2.2932063128,0.000004
6838|H,-4.3914016463,-1.9944171775,-0.0000610523|H,-5.3750991932,0.285
9538469,-0.0000321082|H,0.6047127278,1.5090496754,0.0000378545||Versio
n=x86-Win32-G03RevB.01|State=1-A|HF=-583.1099794|RMSD=3.116e-009|RMSF=
......................................................................................................................................................................................................................................
000018,-0.00000061,0.00285351,-0.00000016,-0.00000013,0.00862801,0.000
00002,0.00000010,-0.00440346,-0.00000001,-0.00000004,-0.00102113,0.000
00002,0.,-0.00041819,0.,0.00000003,-0.00011244,-0.00000002,0.00000004,
0.00134148,0.,0.00000001,0.00010043,0.,0.,0.00016579,0.,0.,-0.00002455
,0.,0.,0.00012182,0.,0.,0.00006269,0.,0.,0.00008459,-0.00000102,0.0000
0895,0.01542981||-0.00029377,0.00015697,-0.00000059,0.00000318,-0.0002
3638,0.00000325,-0.00006081,0.00034115,-0.00000434,0.00019185,0.000045
19,-0.00000034,0.00019158,-0.00034852,0.00000130,0.00002649,-0.0000117
3,0.00000139,0.00002763,0.00029647,-0.00000088,-0.00007866,-0.00025203
,-0.00000002,0.00002992,-0.00000223,0.,0.00007662,0.00010311,-0.000000
05,-0.00011962,0.00001696,0.00000007,-0.00016528,-0.00001950,0.0000000
5,0.00005788,-0.00000849,-0.00000001,0.00001217,-0.00002143,-0.0000000
7,0.00006167,-0.00000878,-0.00000001,0.00003448,0.00000627,0.,0.000002
46,0.00000489,0.,-0.00000803,0.00000401,0.,0.00000081,-0.00000371,-0.0
0000001,0.00000388,0.00001273,0.00000002,0.00000556,-0.00007497,0.0000
0025|||@


IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER.
     -- J.H.POINCARE (1854-1912)
Job cpu time:  0 days  0 hours 46 minutes 18.0 seconds.
File lengths (MBytes):  RWF=    669 Int=      0 D2E=      0 Chk=      7 Scr=      1
Normal termination of Gaussian 03 at Thu Jul 22 14:33:28 2010.
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3楼2010-07-27 16:17:01
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冬天里的骄阳

铁杆木虫 (正式写手)
★ ★
小红豆(金币+2):奖励 2010-07-27 19:46:55
你把gv重启再打开看看
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4楼2010-07-27 18:18:19
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