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wofjg2008

新虫 (正式写手)

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在线: 265.3小时
虫号: 876114
注册: 2009-10-18
性别: GG
专业: 无机非金属基复合材料

[求助] 用QST2法找过渡态，总是出错，请高手指点一下，已贴出输入，输出文件。

输入文件：
%Nprocshared=6
%mem=800MW
%chk=QTS2.chk
#p opt=(calcfc,qst2) freq b3lyp/6-311++g(d,p)

Title Card Required

1 1
C                0.44159950 -0.98947211 -0.06318265
C                1.54011046 -0.12125175 0.21576456
C                1.19087824 1.19894374 0.18152350
C                -0.71930531 -0.31078194 -0.30345097
H                0.51452305 -2.06880987 -0.08348528
H                2.54284887 -0.46569891 0.43156277
H                1.81395653 2.06319907 0.35239093
H                -1.69413037 -0.70944059 -0.53828026
S                -0.48892097 1.40331237 -0.19262460
C                2.23784339 2.41159303 -0.89840166
O                3.21458330 1.93934201 -0.64518438
C                0.98815875 3.01581207 -1.22237916
H                0.88516231 3.93875571 -0.63589982
H                0.97867128 3.24132999 -2.29729490
H                0.18473102 2.31019125 -0.97139047

Title Card Required

1 1
C                1.82663100 1.16627700 -0.42885600
C                0.58857400 1.41971000 0.09353100
C                -0.13094400 0.23898700 0.58849400
C                2.15277900 -0.20309900 -0.37550400
H                2.48779900 1.91068700 -0.85168900
H                0.11697900 2.39492000 0.13208200
H                -0.31271100 0.29958400 1.67106300
H                3.07249500 -0.64631800 -0.74159900
S                0.97970300 -1.18880800 0.31613800
C                -1.65318800 0.17201900 0.00316500
O                -2.27080000 1.18173200 0.10440100
C                -2.13725700 -1.13122100 -0.55258300
H                -3.18765000 -1.03514700 -0.82312400
H                -1.54936800 -1.40223500 -1.43526900
H                -2.01595700 -1.93045800 0.18562800

输出文件：
Gaussian 09:  EM64L-G09RevB.01 12-Aug-2010

               1-Jul-2013
******************************************
%Nprocshared=6
Will use up to 6 processors via shared memory.
%mem=800MW
%chk=QTS2.chk
---------------------------------------------
#p opt=(calcfc,qst2) freq b3lyp/6-311++g(d,p)
---------------------------------------------
1/5=1,10=4,14=-1,18=20,26=3,27=202,38=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=-5/1,2,3;
4//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;
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=1,10=4,14=-1,18=20,27=202/3(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=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/5=1,14=-1,18=20,27=202/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
Leave Link 1 at Mon Jul  1 17:15:53 2013, MaxMem=  838860800 cpu:    0.5
(Enter /home/apps/g09/l101.exe)
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  1 Multiplicity = 1
C                   0.4416 -0.98947  -0.06318
C                   1.54011  -0.12125 0.21576
C                   1.19088 1.19894 0.18152
C                   -0.71931  -0.31078  -0.30345
H                   0.51452  -2.06881  -0.08349
H                   2.54285  -0.4657 0.43156
H                   1.81396 2.0632 0.35239
H                   -1.69413  -0.70944  -0.53828
S                   -0.48892 1.40331  -0.19262
C                   2.23784 2.41159  -0.8984
O                   3.21458 1.93934  -0.64518
C                   0.98816 3.01581  -1.22238
H                   0.88516 3.93876  -0.6359
H                   0.97867 3.24133  -2.29729
H                   0.18473 2.31019  -0.97139

NAtoms=    15 NQM=    15 NQMF=    0 NMic=    0 NMicF=    0 NTot=    15.
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  1 Multiplicity = 1
C                   1.82663 1.16628  -0.42886
C                   0.58857 1.41971 0.09353
C                   -0.13094 0.23899 0.58849
C                   2.15278  -0.2031 -0.3755
H                   2.4878 1.91069  -0.85169
H                   0.11698 2.39492 0.13208
H                   -0.31271 0.29958 1.67106
H                   3.07249  -0.64632  -0.7416
S                   0.9797 -1.18881 0.31614
C                   -1.65319 0.17202 0.00317
O                   -2.2708 1.18173 0.1044
C                   -2.13726  -1.13122  -0.55258
H                   -3.18765  -1.03515  -0.82312
H                   -1.54937  -1.40224  -1.43527
H                   -2.01596  -1.93046 0.18563

NAtoms=    15 NQM=    15 NQMF=    0 NMic=    0 NMicF=    0 NTot=    15.
Linear angle in Bend.
Error termination via Lnk1e in /home/apps/g09/l101.exe at Mon Jul  1 17:15:54 2013.
Job cpu time:  0 days  0 hours  0 minutes  1.1 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1