From owner-chemistry@ccl.net Thu Nov 25 04:48:00 2010 From: "turker akcay turkerakcay---hotmail.com" To: CCL Subject: CCL:G: ONIOM error Message-Id: <-43224-101125044628-1179-UZ1TQc86t5Y7AiMc9n8K8w]-[server.ccl.net> X-Original-From: "turker akcay" Date: Thu, 25 Nov 2010 04:46:25 -0500 Sent to CCL by: "turker akcay" [turkerakcay++hotmail.com] Dear CCLlers I have tried to optimize a structure containing copper metal in core center and I used the ONIOM method. But I met an error message. Could you help me, please ****************************************** %rwf=CuPc-OptIr-DFT631G-PM3MM-ultrafine.rwf %nosave %chk=C:\Users\TURKR\Desktop\PC yeni\ONIOM\CuPc-OptIr-DFT631G-PM3MM- ultrafine.chk %mem=100MW %nprocshared=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB ---------------------------------------------------------------------- #p opt=(tight,maxcycle=512,gdiis) freq=noraman oniom(b3lyp/6-31g:pm3mm ) geom=connectivity int=ultrafine scf=maxcycle=512 ---------------------------------------------------------------------- 1/6=512,7=10,14=-1,18=20,19=11,26=3,38=1,52=2,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 1/6=512,14=-1,18=20,19=11,38=1,52=2,53=3172/20; .......... .......... ONIOM: Cut between C /H 10 and O 9 factor= 0.686809 0.686809 ONIOM: Cut between C /H 92 and O 91 factor= 0.686809 0.686809 ONIOM: Cut between C /H 131 and O 130 factor= 0.686809 0.686809 ONIOM: Cut between C /H 171 and O 170 factor= 0.686809 0.686809 ONIOM: saving gridpoint 17 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu Nov 25 11:42:56 2010, MaxMem= 104857600 cpu: 0.0 (Enter C:\G03W\l301.exe) Standard basis: VSTO-3G (5D, 7F) There are 620 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 620 basis functions, 1860 primitive gaussians, 620 cartesian basis functions 326 alpha electrons 325 beta electrons nuclear repulsion energy 11121.7860281271 Hartrees. Warning! Cu atom 209 has 11 valence electrons but only 4 basis functions. This is less than a minimal basis set! IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 209 NActive= 209 NUniq= 209 SFac= 1.00D+00 NAtFMM= 60 Big=T Leave Link 301 at Thu Nov 25 11:42:58 2010, MaxMem= 104857600 cpu: 0.0 (Enter C:\G03W\l401.exe) Simple Huckel Guess. NBasis= 620 NMin= 625 so simple Huckel guess is impossible. Error termination via Lnk1e in C:\G03W\l401.exe at Thu Nov 25 11:43:02 2010. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 1 Scr= 1