Subject: A Problem Ablout Transition State Optimization

From: "王昕" <lith _(a)_ ynu.edu.cn>
Date: Mon, 13 Jun 2005 16:17:56 +0800

Dear CCL Subscribers:
>   I optimized a transition state at the b3lyp/DZVP level(Gaussian98) followed
 by the frequency calculation.The computation was normally terminated.But when I
checked the frequency, I found that there was no imaginary frequency,all the
frequencies arepositive.I have never met this kind of problem. Tow dummy atoms
were used in the input internal coordination.I do not know what caused this
problem.
> Here is my input file:
>
> %mem=900mb
> %chk=OH_ts01_ti.chk
> p b3lyp/gen opt=(ts,internal,noeigentest,maxcyc=100)
> scf(maxcyc=600,qc)
>
> Title Card Required
>
> 1  2
> Ti
> O     1              B1
> H     2              B2    1              A1
> C     2              B3    3              A2    1              D1
> C     4              B4    2              A3    3              D2
> X     5              1.0   4              90.0  2             180.0
> C     5              B5    6              A4    4              D3
> X     7              1.0   5              90.0  6              0.0
> H     7              B6    8              A5    5              D4
> H     4              B7    2              A6    3              D5
> H     4              B8    2              A7    3              D6
>
>   B1             1.930000
>   B2             1.720000
>   B3             1.440000
>   B4             1.460000
>   B5             1.210000
>   B6             1.070000
>   B7             1.090000
>   B8             1.090000
>   A1            62.048782
>   A2            97.037077
>   A3           109.090000
>   A4            90.000000
>   A5            90.000000
>   A6           108.160000
>   A7           108.160000
>   D1          -177.996405
>   D2          -179.390699
>   D3           179.900000
>   D4           179.900000
>   D5            61.879301
>   D6           -60.460699
>
> TI  0
> S   6  1.00
>       44446.8960        -0.172760000E-02
>       6664.41460        -0.132329000E-01
>       1511.98650        -0.660837000E-01
>       424.550780        -0.227469100
>       136.800230        -0.470875500
>       46.5145350        -0.364490100
> S   3  1.00
>       90.6049420        -0.101812600
>       10.1468580         0.604299200
>       4.02771640         0.469445000
> S   3  1.00
>       7.12703760        -0.212714600
>       1.10314030         0.710411800
>      0.432449500         0.415330700
> S   2  1.00
>      0.615575200        -0.152657400
>      0.858581000E-01     0.661035000
> S   1  1.00
>      0.331033000E-01      1.00000000
> P   5  1.00
>       537.669030         0.920800000E-02
>       126.364140         0.681868000E-01
>       39.5713790         0.259132400
>       13.9217500         0.504639000
>       4.99168060         0.348778700
> P   3  1.00
>       2.54789080         0.315219700
>      0.959793500         0.553401000
>      0.350206300         0.257754300
> P   1  1.00
>      0.855000000E-01      1.00000000
> D   4  1.00
>       13.5200160        -0.624137000E-01
>       3.50745230        -0.264801600
>       1.02209480        -0.479770000
>      0.262786100        -0.524055800
> D   1  1.00
>      0.510000000E-01      1.00000000
> ****
> C   0
> S   6  1.00
>       2808.06450         0.201780000E-02
>       421.138280         0.154332000E-01
>       95.5866160         0.755815000E-01
>       26.7390040         0.247828200
>       8.43282680         0.479372500
>       2.76058210         0.333834400
> S   2  1.00
>       5.44700450        -0.778408000E-01
>      0.479242200         0.568956000
> S   1  1.00
>      0.146156500          1.00000000
> P   4  1.00
>       18.1308520         0.158547000E-01
>       4.09988320         0.956828000E-01
>       1.18583700         0.304911900
>      0.368597400         0.493501600
> P   1  1.00
>      0.109720000          1.00000000
> D   1  1.00
>      0.600000000          1.00000000
> ****
> O   0
> S   6  1.00
>       5222.90220        -0.193640000E-02
>       782.539940        -0.148507000E-01
>       177.267430        -0.733187000E-01
>       49.5166880        -0.245116200
>       15.6664400        -0.480284700
>       5.17935990        -0.335942700
> S   2  1.00
>       10.6014410         0.788058000E-01
>      0.942317000        -0.567695200
> S   1  1.00
>      0.277474600          1.00000000
> P   4  1.00
>       33.4241260         0.175603000E-01
>       7.62217140         0.107630000
>       2.23820930         0.323525600
>      0.686730000         0.483222900
> P   1  1.00
>      0.193813500          1.00000000
> D   1  1.00
>      0.800000000          1.00000000
> ****
>   H   0
> S   4  1.00
>       50.9991780         0.966050000E-02
>       7.48321810         0.737289000E-01
>       1.77746760         0.295858100
>      0.519329500         0.715905300
> S   1  1.00
>      0.154110000          1.00000000
> ****
>
> --Link1--
> %mem=900mb
> %chk=OH_ts01_ti.chk
> p b3lyp/CHKBASIS stable=opt geom=check guess=read
>
> Title Card Required
>
> 1  2
>
>
> --Link1--
> %mem=900mb
> %chk=OH_ts01_ti.chk
> p b3lyp/CHKBASIS opt=(ts,internal,calcall) SCF(MaxCyc=600) geom=check
>  guess=read pop=(no,nbo) optcyc=100
>
> Title Card Required
>
> 1  2

---

From: "Shobe, David" <dshobe <> sud-chemieinc.com>
Date: Mon, 13 Jun 2005 14:36:28 -0400

To troubleshoot this problem, look at the final geometry in your favorite viewer.  Does it look like the TS, or does it look like reactants or products?  Or maybe the reaction has more than one step and you found an intermediate?  

--David Shobe, Ph.D., M.L.S.
S|d-Chemie, Inc.
phone (502) 634-7409
fax (502) 634-7724

Don't bother flaming me: I'm behind a firewall.

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request <> ccl.net] On Behalf Of lith <> ynu.edu.cn
Sent: Monday, June 13, 2005 4:18 AM
To: chemistry <> ccl.net
Subject: CCL:A Problem Ablout Transition State Optimization

>   I optimized a transition state at the b3lyp/DZVP level(Gaussian98) 
 by the frequency calculation.The computation was normally terminated.But when I checked the frequency, I found that there was no imaginary frequency,all the frequencies arepositive.I have never met this kind of problem. Tow dummy atoms were used in the input internal coordination.I do not know what caused this problem.
>       1511.98650        -0.660837000E-01

-= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to:  CHEMISTRY <> ccl.net

Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST <> ccl.net 
HOME Page: http://www.ccl.net   | Jobs Page: http://www.ccl.net/jobs 

If your is mail bouncing from ccl.net domain due to spam filters, please use the Web based form from CCL Home Page 
-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+