From owner-chemistry@ccl.net Mon Apr 23 22:34:00 2012 From: "Hoa Thi My Pham hoahoa9h(!)gmail.com" 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" 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