From owner-chemistry@ccl.net Sun Feb 5 14:30:00 2012 From: "=?iso-8859-1?Q?J=FCrgen_Gr=E4fenstein?= jurgen+*+chem.gu.se" To: CCL Subject: CCL:G: D2PCM-2 allocation failure Message-Id: <-46243-120205142151-14273-pn+ZGqAgxEFDqIVJSDK/rA++server.ccl.net> X-Original-From: =?iso-8859-1?Q?J=FCrgen_Gr=E4fenstein?= Content-ID: <25E6350389D4E94B9255D93EF13C6F7B++chalmers.se> Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Sun, 5 Feb 2012 19:21:38 +0000 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?Q?J=FCrgen_Gr=E4fenstein?= [jurgen,,chem.gu.se] Dear Tan, The memory you allocate is not sufficient to perform all steps of the calculation (more specifically, the program crashes at the calculation of the second derivatives of the two-electron integrals, which is rather memory-demanding). Depending on what your hardware allows, I suggrst that you increase the memory allocation to at least %Mem=20MW Best regards, Jürgen Gräfenstein On 5 Feb, 2012, at 10:31 , phamphat tan phamptan864()yahoo.com.vn wrote: > > 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 0> >