From owner-chemistry@ccl.net Thu Aug 28 05:07:01 2014 From: "Ahmad Ziaee ahmad.ziaee(~)ul.ie" To: CCL Subject: CCL:G: Error in Gaussian 09 optimization Message-Id: <-50451-140828050606-9309-GHv0bik0f6ecIrij27x/Sg]~[server.ccl.net> X-Original-From: "Ahmad Ziaee" Date: Thu, 28 Aug 2014 05:06:05 -0400 Sent to CCL by: "Ahmad Ziaee" [ahmad.ziaee*_*ul.ie] Hi all, I want to do the below optimization process: %nprocshared=24 # opt=(calcfc,tight,maxcycle=1024) ub97d/3-21g scf=(qc,tight,maxcycle=1024) geom=connectivity integral=ultrafinegrid Title Card Required 0 2 Zn -0.20065400 0.19049100 2.22860600 F 1.34990800 0.67092900 1.24805800 F 1.67521800 2.64763000 -0.18304500 N -1.44138700 1.16109900 0.85702200 C -1.05320700 1.88469700 -0.23211400 H 0.01164500 2.01628700 -0.42555100 Si 2.41313000 1.09862700 -0.15375400 Zn 5.34478000 0.88303200 -1.42285000 Zn -4.67082600 3.08025100 -1.95029800 Zn -1.26590900 -5.38007900 -1.49424200 F 3.43154500 1.46458500 -1.56276800 F -1.86112300 -0.44482400 3.02037200 F 3.01239700 -0.51807100 -0.12208700 F 1.13976800 0.53798600 -1.18046400 F 3.63262500 1.61772900 0.89209800 N -3.36905000 2.29240900 -0.81848000 N -0.34777200 -1.50530300 0.99222800 N -0.89450400 -3.81306700 -0.48466800 N 0.82204500 -0.87752800 3.70169800 N -0.08118200 1.82297900 3.48669800 C -2.02693300 2.44745200 -1.06396400 C -3.73045400 1.55416500 0.28744200 C -2.77088100 0.99278100 1.12042900 C 0.49719000 -1.88319000 -0.01024000 C 0.21257200 -3.04265600 -0.74290500 C -1.72729800 -3.40658300 0.53459500 C -1.45300700 -2.25843300 1.26897300 H -4.79971700 1.42631500 0.48680500 H -2.98838300 0.38794800 2.00847400 H -1.73152700 3.03396900 -1.94035400 H 1.38022400 -1.27770900 -0.21937800 H -2.61075000 -4.01951400 0.74582900 H -2.07652500 -1.87323000 2.08532200 H 0.88149700 -3.36289100 -1.54933900 1 2 1.0 20 1.0 2 7 1.0 3 7 1.0 4 5 1.5 23 1.5 5 6 1.0 21 1.5 6 7 11 1.0 13 1.0 14 1.0 15 1.0 8 9 16 1.0 10 18 1.0 11 12 13 14 15 16 21 1.5 22 1.5 17 24 1.5 27 1.5 "ub97d-1.gjf" [dos] 77L, 2577C although the SCF is done and I have the final energy I get this error in the optimization process: Berny optimization. Using GEDIIS/GDIIS optimizer. Bend failed for angle 3 - 6 - 5 Tors failed for dihedral 7 - 3 - 6 - 5 Tors failed for dihedral 4 - 5 - 6 - 3 Tors failed for dihedral 21 - 5 - 6 - 3 FormBX had a problem. Error termination via Lnk1e in /ichec/packages/gaussian/09d01/l103.exe at Wed Aug 27 23:51:19 2014. Job cpu time: 5 days 21 hours 58 minutes 55.8 seconds. Can any body help me through this. the structure is a metal-organic molecule. Best regards, Ahmad From owner-chemistry@ccl.net Thu Aug 28 16:31:01 2014 From: "Giuseppe Mallia g.mallia]^[imperial.ac.uk" To: CCL Subject: CCL:G: MSSC2014 - Ab initio Modelling in Solid State Chemistry - LAST CHANCE Message-Id: <-50452-140828132723-17199-YkknMEewDyZPW6jpnkk+Ag~!~server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Thu, 28 Aug 2014 13:27:22 -0400 Sent to CCL by: "Giuseppe Mallia" [g.mallia*|*imperial.ac.uk] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ WORKSHOP ANNOUNCEMENT MSSC2014 - Ab initio Modelling in Solid State Chemistry ==> London Edition (New Users): Discovering quantum-mechanical simulations with CRYSTAL http://www3.imperial.ac.uk/mssc2014 London (UK), September 15-19, 2014 Directors: L. Bernasconi - N.M. Harrison - G. 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For an easier installation on Linux, RPM and DEB packages are now available. For further information: CRYSTAL web site: www.crystal.unito.it Crystal Solutions web site: www.crystalsolutions.eu Contacts: info!^!crystalsolutions.eu ; crystal!^!unito.it ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~