From owner-chemistry@ccl.net Mon Apr 23 22:34:00 2012
From: "Hoa Thi My Pham hoahoa9h(!)gmail.com" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL:G: Find the TS of SN1 reaction
Message-Id: <-46776-120423222226-6203-HPX2Rwt9q5nYQeRkWcA16Q##server.ccl.net>
X-Original-From: "Hoa Thi My Pham" <hoahoa9h-#-gmail.com>
Date: Mon, 23 Apr 2012 22:22:24 -0400


Sent to CCL by: "Hoa Thi My Pham" [hoahoa9h(_)gmail.com]
Dear sir, I'm Hoa Vietnam. I calculate the TS berny of the first step of SN1 
reaction with the input file

%chk=QST2.chk
%mem=20MW
%nproc=2
# opt=(calcfc,ts) b3lyp/3-21+g* scrf=(solvent=water) nosymm
geom=connectivity scf=tight

products

0 1
 C
 C                  1              B1
 H                  2              B2    1              A1
 H                  2              B3    1              A2    3              
D1
 H                  2              B4    1              A3    3              
D2
 C                  1              B5    2              A4    4              
D3
 H                  6              B6    1              A5    2              
D4
 H                  6              B7    1              A6    2              
D5
 H                  6              B8    1              A7    2              
D6
 C                  1              B9    2              A8    6              
D7
 H                 10             B10    1              A9    2              
D8
 H                 10             B11    1             A10    2              
D9
 H                 10             B12    1             A11    2             
D10
 Cl                10             B13    1             A12    2             
D11

   B1             1.46623896
   B2             1.10047117
   B3             1.09146452
   B4             1.11194865
   B5             1.46653896
   B6             1.11136264
   B7             1.09065854
   B8             1.10162669
   B9             1.46556055
   B10            1.11345303
   B11            1.09192814
   B12            1.09950011
   B13            4.45070089
   A1           111.01703990
   A2           113.89401353
   A3           106.44848477
   A4           119.79618326
   A5           106.70753530
   A6           114.13497825
   A7           110.76672326
   A8           119.89172728
   A9           106.91273529
   A10          113.67602938
   A11          110.99906560
   A12          109.86927454
   D1           127.57448951
   D2          -112.84746242
   D3           -11.23284242
   D4            69.38542419
   D5          -170.09739800
   D6           -42.99559059
   D7           178.66179578
   D8          -107.85114836
   D9            11.22182606
   D10          138.52452321
   D11          -87.32787440

 1 2 1.0 6 1.0 10 1.0
 2 3 1.0 4 1.0 5 1.0
 3
 4
 5
 6 7 1.0 8 1.0 9 1.0
 7
 8
 9
 10 11 1.0 12 1.0 13 1.0
 11
 12
 13
 14
And i have an error 


 BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH,
 AND DELIVER ME FROM THOSE WHO HAVE FOUND IT.
 Error termination request processed by link 9999.
 Error termination via Lnk1e in C:\G03W\l9999.exe at Tue Apr 24 09:14:17 
2012.
 Job cpu time:  0 days  0 hours 17 minutes 43.0 seconds.
 File lengths (MBytes):  RWF=     88 Int=      0 D2E=      0 Chk=     17 Scr=      
1
 I don't know why. Please help me. Thanks so much