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methane1

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 3.5
帖子: 1
在线: 14分钟
虫号: 2220121
注册: 2013-01-03
专业: 物理有机化学

[求助] qst3过渡态计算错误

Gaussian 09:  IA32W-G09RevA.02 11-Jun-2009
            15-Jun-2013
******************************************
%mem=64MW
%rwf=1,2000mb,2,2000mb,3,2000mb,4,2000mb,5,2000mb,6,2000mb
%nosave
%chk=F:\program\E2 TS rb3lyp.chk
--------------------------------------------------------------------
# rb3lyp/6-311++g(d,p) opt(qst3,maxcycles=50,calcfc) freq scf(tight)
--------------------------------------------------------------------
1/5=1,6=50,10=4,14=-1,18=20,26=3,27=203,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3;
4//1;
5/5=2,32=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;
6/7=2,8=2,9=2,10=2,28=1/1;
7/10=1,18=20,25=1/1,2,3,16;
1/5=1,6=50,10=4,14=-1,18=20,27=203/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3;
4/5=5,16=3/1;
5/5=2,32=2,38=5/2;
7//1,2,3,16;
1/5=1,6=50,14=-1,18=20,27=203/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
--------
reaction
--------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
C                   1.82153  -1.29625 0.27837
C                   0.34097  -1.52509  -0.0713
C                   -0.4943 -0.32244 0.35395
C                   -0.0021 0.98485  -0.26939
C                   1.47234 1.20314 0.08191
C                   2.34217 0.01049  -0.33436
H                   0.23251  -1.67183  -1.15146
H                   -0.03948  -2.42713 0.41366
H                   1.9389 -1.2612 1.36845
H                   2.4119 -2.14836  -0.07131
H                   -0.10629 0.9017 -1.36142
H                   1.80538 2.12552  -0.401
H                   1.54602 1.36814 1.16314
H                   2.34727  -0.07772  -1.42793
H                   3.37894 0.18518  -0.03251
H                   -0.52043  -0.21728 1.43982
O                   -0.72334 2.11369 0.20445
H                   -1.65946 1.97261 0.01816
Cl                -2.26072  -0.5875 -0.10754

----
enol
----
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
C                   -2.63188 0.65693 0.73225
C                   -1.8714 1.51664  -0.28737
C                   -0.57223 0.88078  -0.71378
C                   -0.28112  -0.39303  -0.45902
C                   -1.20027  -1.36332 0.22806
C                   -2.63448  -0.81807 0.31513
H                   -2.50074 1.69437  -1.17065
H                   -1.67099 2.50706 0.13586
H                   -2.15314 0.75182 1.71406
H                   -3.6569 1.02249 0.84306
H                   2.52991  -0.14709  -0.1123
H                   -1.19705  -2.31825  -0.31636
H                   -0.80951  -1.58172 1.23123
H                   -3.11748  -0.91684  -0.66368
H                   -3.21589  -1.42072 1.01842
H                   0.15823 1.48951  -1.23724
O                   0.9764 -0.88605  -0.80381
H                   0.96312  -1.84941  -0.8025
Cl                   3.6475 0.2928 0.40582

Symbolic Z-matrix:
Charge and multiplicity card seems defective:
Charge is bogus.
  WANTED AN INTEGER AS INPUT.
  FOUND A STRING AS INPUT.
cl












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Error termination via Lnk1e in f:\g09w\l101.exe at Sat Jun 15 11:34:11 2013.
Job cpu time:  0 days  0 hours  0 minutes  0.0 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1
原子顺序神马的应该都是一样的不知道哪里错了

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