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应助: 0 (幼儿园)
金币: 94.3
红花: 1
帖子: 43
在线: 76.5小时
虫号: 2532806
注册: 2013-07-04
性别: GG
专业: 分离过程

[求助] 求助

%chk=C:\Users\wuweihua\Desktop\Gaussian\1217irc.chk
----------------------------------------------------------------------
# irc=(maxpoints=50,recorrect=never,calcfc) rb3lyp/6-31g scrf=check gu
ess=tcheck geom=connectivity
----------------------------------------------------------------------
1/10=4,14=-1,18=20,26=3,38=1,40=1,42=50,44=3,57=2,131=1/1,23;
2/9=110,12=2,17=6,18=5,29=1,40=1/2;
3/5=1,6=6,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3;
4/5=101/1;
5/5=2/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1,7=6,13=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/10=1,18=20,25=1/1,2,3,16;
1/10=4,14=-1,18=20,42=50,44=3,131=1/23(3);
2/9=110,29=1/2;
7/9=1,25=1,44=-1/16;
99//99;
2/9=110,29=1/2;
3/5=1,6=6,11=2,16=1,25=1,30=1,70=5,71=2,74=-5,116=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1,7=6,13=1/2;
7/10=1,18=20,25=1/1,2,3,16;
1/14=-1,18=20,42=50,44=3,131=1/23(-8);
2/9=110,29=1/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
7/9=1,25=1,44=-1/16;
99/9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
C                   2.45119  -0.88442 0.49126
C                   0.78058 2.04046  -0.35298
C                   -0.25576 1.45968 0.28198
C                   -1.09241 0.40732  -0.28413
H                   2.7162 -0.21001 1.32179
H                   1.06408 1.75596  -1.36326
H                   -0.50925 1.78223 1.29261
H                   -0.85656 0.09157  -1.3013
O                   3.28105  -1.2585 -0.34027
C                   -2.99509  -1.25873  -0.19612
H                   -4.0475 -0.94331  -0.22327
H                   -2.95762  -2.16665 0.42194
H                   -2.69744  -1.53026  -1.21449
C                   -2.11812  -0.1783 0.36676
H                   -2.34877 0.14793 1.38258
H                   1.39726  -1.20092 0.45462
H                   1.36893 2.8254 0.11035

IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
------------------------------------------------------------------------
INPUT DATA FOR L123
------------------------------------------------------------------------
GENERAL PARAMETERS:
Follow reaction path in both directions.
Maximum points per path    =  50
Step size                   = 0.100 bohr
Integration scheme          = HPC
Redo corrector integration= Never
Max correction cycles    =  20
Initial Hessian             = CalcFC
Hessian eveluation          = All updating
Hessian updating method = Bofill
------------------------------------------------------------------------
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       6          0       2.451185 -0.884424 0.491257
   2       6          0       0.780582 2.040456 -0.352982
   3       6          0    -0.255762 1.459676 0.281984
   4       6          0    -1.092406 0.407324 -0.284127
   5       1          0       2.716202 -0.210005 1.321795
   6       1          0       1.064081 1.755963 -1.363259
   7       1          0    -0.509247 1.782226 1.292611
   8       1          0    -0.856564 0.091574 -1.301296
   9       8          0       3.281045 -1.258501 -0.340270
   10       6          0    -2.995092 -1.258726 -0.196125
   11       1          0    -4.047503 -0.943305 -0.223267
   12       1          0    -2.957617 -2.166650 0.421941
   13       1          0    -2.697437 -1.530260 -1.214493
   14       6          0    -2.118124 -0.178297 0.366756
   15       1          0    -2.348771 0.147933 1.382576
   16       1          0       1.397265 -1.200922 0.454615
   17       1          0       1.368930 2.825402 0.110351
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  C 0.000000
   2  C 3.472546 0.000000
   3  C 3.586943 1.347032 0.000000
   4  C 3.850568 2.485949 1.458732 0.000000
   5  H 1.102210 3.408237 3.563932 4.179184 0.000000
   6  H 3.512112 1.087184 2.129929 2.762932 3.715380
   7  H 4.064155 2.106731 1.090715 2.171758 3.791222
   8  H 3.886775 2.716189 2.177025 1.090849 4.442545
   9  O 1.232898 4.139516 4.503853 4.680299 2.044713
10  C 5.502230 5.016464 3.888730 2.530549 6.001898
11  H 6.538116 5.677153 4.517400 3.249693 6.976579
12  H 5.559141 5.681054 4.524361 3.256207 6.068807
13  H 5.462142 5.058540 4.140162 2.682524 6.122362
14  C 4.625225 3.720670 2.481640 1.348591 4.927861
15  H 4.989969 4.048043 2.704192 2.103244 5.077968
16  H 1.101028 3.396916 3.137049 3.054612 1.863736
17  H 3.883191 1.084883 2.129387 3.472879 3.535030
                  6       7       8       9       10
   6  H 0.000000
   7  H 3.087021 0.000000
   8  H 2.542224 3.115651 0.000000
   9  O 3.879230 5.126270 4.457138 0.000000
10  C 5.189165 4.200374 2.760075 6.277792 0.000000
11  H 5.891853 4.716531 3.523524 7.336257 1.098998
12  H 5.894734 4.727177 3.533206 6.350323 1.098971
13  H 4.997040 4.695350 2.454933 6.048171 1.095173
14  C 4.106184 2.699879 2.108735 5.551374 1.501077
15  H 4.666147 2.462286 3.071323 6.053188 2.211044
16  H 3.486953 3.638159 3.135843 2.045430 4.440676
17  H 1.846120 2.452245 3.797286 4.531832 5.984873
               11       12       13       14       15
11  H 0.000000
12  H 1.760886 0.000000
13  H 1.774746 1.774994 0.000000
14  C 2.157746 2.159014 2.159573 0.000000
15  H 2.579773 2.578916 3.111699 1.091565 0.000000
16  H 5.492849 4.460795 4.434069 3.662163 4.088191
17  H 6.606981 6.613371 6.104289 4.609501 4.754860
               16       17
16  H 0.000000
17  H 4.041114 0.000000
Symmetry turned off by external request.
Stoichiometry C6H10O
Framework group  C1[X(C6H10O)]
Deg. of freedom 45
Full point group                C1    NOp 1
Rotational constants (GHZ):    2.8750017    1.0081185    0.7960017
Standard basis: 6-31G (6D, 7F)
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
83 basis functions, 194 primitive gaussians, 83 cartesian basis functions
27 alpha electrons    27 beta electrons
   nuclear repulsion energy    255.0949396787 Hartrees.
NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 83 RedAO= T  NBF= 83
NBsUse= 83 1.00D-06 NBFU= 83
No guess information found on chk file.
Error termination via Lnk1e in C:\G09W\l401.exe at Wed Dec 17 10:48:05 2014.
Job cpu time:  0 days  0 hours  0 minutes  3.0 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1
这个出错是什么原因，我没有信息输入的原意？

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