From owner-chemistry@ccl.net Sun Feb 5 15:28:00 2012 From: "eurisco1=-=pochta.ru" To: CCL Subject: CCL:G: D2PCM-2 allocation failure Message-Id: <-46244-120205150233-29281-7b8yjITgBp86y41Sn+EZEw*|*server.ccl.net> X-Original-From: Content-Transfer-Encoding: 8bit Content-Type: text/plain; format=flowed; charset="koi8-r"; reply-type=original Date: Mon, 6 Feb 2012 00:01:41 +0400 MIME-Version: 1.0 Sent to CCL by: [eurisco1++pochta.ru] Dear Tan, You have specified too low amount of RAM. You need to increase it. For instance, %mem=1000Mb Sincerely, Ol Ga -----Исходное сообщение----- > From: phamphat tan phamptan864()yahoo.com.vn Sent: Sunday, February 05, 2012 1:31 PM To: Ga, Ol Subject: CCL:G: D2PCM-2 allocation failure Sent to CCL by: phamphat tan [phamptan864^yahoo.com.vn] Dear sir, I am Tan, Viet Nam, I use Gaussian03 program to study SN2 reaction MeBr+anion MeO in MeOH. I encountered 1 mistake when calculating TS by QST2, then Berny, then IR (the result following): Thanks very much about help me. Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 02-Feb-2012 ********************************************* %chk=ts-a.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB ---------------------------------------------------------------------- # opt=(calcfc,ts) rb3lyp/6-31+g(d) scrf=(solvent=methanol) nosymm geom =connectivity scf=tight ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2201,71=2,72=3,74=-5/1,2,3; 4/7=1/1; 5/5=2,32=2,38=5,53=3/2; 8/6=4,10=90,11=11,27=262144000/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,7=6,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1,30=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(1); 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2205,71=1,72=3,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,32=2,38=5,53=3/2; 7/30=1/1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Br 1 B4 4 A3 3 D2 0 O 1 B5 4 A4 3 D3 0 C 6 B6 1 A5 4 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 .. Approx polarizability: 68.998 -33.312 358.499 1.533 -18.429 70.340 D1PCM: PCM CHGder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=0. D2PCM: PCM 2nd derivatives, FixD2E=F I1PDM=0. D2PCM-2 allocation failure: iend,mxcore= 10200134 6262585 Error termination via Lnk1e in C:\G03W\l701.exe at Thu Feb 02 12:47:48 2012. Job cpu time: 0 days 0 hours 13 minutes 44.0 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 8 Scr= 1 Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 02-Feb-2012 ********************************************* %chk=ts-a.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB ---------------------------------------------------------------------- # opt=qst2 rb3lyp/6-31+g(d) scrf=(solvent=methanol) nosymm geom=connec tivity scf=tight ---------------------------------------------------------------------- 1/5=1,14=-1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2201,71=1,72=3,74=-5/1,2,3; 4/7=1/1; 5/5=2,32=2,38=5,53=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/5=1,14=-1,18=20,27=202/3(1); 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2205,71=1,72=3,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,32=2,38=5,53=3/2; 7/30=1/1,2,3,16; 1/5=1,14=-1,18=20,27=202/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Br 1 B4 4 A3 3 D2 0 O 1 B5 4 A4 3 D3 0 C 6 B6 1 A5 4 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt