From owner-chemistry@ccl.net Wed Jun 19 10:07:00 2013 From: "kamel kamel_mansouri*yahoo.fr" To: CCL Subject: CCL: PhD dissertation defense Message-Id: <-48837-130619063104-29593-YpTkGrkpK+OLp4Fhu0z+dw++server.ccl.net> X-Original-From: kamel Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 19 Jun 2013 12:30:54 +0200 MIME-Version: 1.0 Sent to CCL by: kamel [kamel_mansouri*o*yahoo.fr] Dear CCLers, I have the pleasure to invite you to my PhD dissertation defense entitled: "New molecular descriptors for estimating degradation and fate of organic pollutants by QSAR/QSPR models within REACH". Supervised by Prof. Roberto Todeschini, in the framework of the ECO-ITN project (http://www.eco-itn.eu/) The presentation and discussion will take place on the 27 of June at the University of Milano Bicocca (Milan, Italy), Department of environmental sciences (U1). Piazza della scienza, 1 Milano 20126 (Italy). The jury: Prof. Willie PEIJNENBURG, Institute of Environmental Sciences, University of Leiden Prof. Lutgarde BUYDENS, Faculty of Sciences, Radboud University Nijmegen Coordinator: Prof. Marco VIGHI, Department of Enivironmental Sciences and Earth, University of Milano-Bicocca Abstract: Organic pollutants that resist degradation in the environment can accumulate in body tissues and cause unavoidable intoxications to organisms in wild life as well as humans. The possible effects, usually increasing with the cumulative exposure to such chemicals, are not always addressed adequately in risk assessment procedures evaluating long and short-term contact hazard. Thus, chemicals accumulation, degradation and environmental fate are of prime concern for REACH when defining side effects due to chronic exposure. Characteristics and behavior of organic pollutants have been investigated experimentally during the last decades by use of various methods of trace analysis. However, the available data still contains several gaps. In this aim, REACH promotes the use of alternative methods to reduce the number of animal tests and suggests in-silico methods such as Quantitative Structure-Activity Relationships (QSARs) to fill the lack of knowledge. The goal of this thesis, in the framework of the ECO-ITN project, was to build QSAR models with high reliability based on good experimental data for optimal estimation of environmental endpoints of interest for REACH. New molecular descriptors and feature selection techniques have been tested paying particular attention to the validation steps and applicability domain definition. Looking forward to seeing you. Best regards -- Kamel Mansouri Milano Chemometrics and QSAR Research Group Department of Environmental Sciences University of Milano-Bicocca - Italy http://michem.disat.unimib.it/chm/ http://www.eco-itn.eu/ From owner-chemistry@ccl.net Wed Jun 19 12:38:00 2013 From: "Giuseppe Mallia g.mallia-#-imperial.ac.uk" To: CCL Subject: CCL: MSSC2013 - Ab initio Modelling in Solid State Chemistry - DEADLINE Message-Id: <-48838-130619105939-32698-Tt7RyEhquIZHex2DXXYSFw(!)server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Wed, 19 Jun 2013 10:59:33 -0400 Sent to CCL by: "Giuseppe Mallia" [g.mallia|*|imperial.ac.uk] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ WORKSHOP ANNOUNCEMENTS MSSC2013 - Ab initio Modelling in Solid State Chemistry ==> London Edition (New Users): Discovering quantum-mechanical simulations with CRYSTAL London (UK), September 16-20, 2013 www3.imperial.ac.uk/MSSC2013 ==> Turin Edition (Experienced Users): Featuring CRYSTAL13 and CRYSCOR13 Torino, Italy, September 1-5, 2013 http://www.crystal.unito.it/MSSC2013/ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ MSSC2013 - Ab initio Modelling in Solid State Chemistry London Edition (New Users): Discovering quantum-mechanical simulations with CRYSTAL London (UK), September 16-20, 2013 Directors: N.M. Harrison - G. Mallia www3.imperial.ac.uk/MSSC2013 The week long school is designed for CRYSTAL users, PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science, catalysis, magnetism and nano-science. It will provide both an introduction to the capabilities of quantum mechanical simulation and to the practical use of CRYSTAL and CRYSCOR. The programme is available. http://www3.imperial.ac.uk/mssc2013/programme Please note: Monday 24th June - Deadline for payment of standard fees ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ MSSC2013 - Ab initio Modelling in Solid State Chemistry Turin Edition (Experienced Users): Featuring CRYSTAL13 and CRYSCOR13 Torino, Italy, September 1-5, 2013 Director: R. Dovesi http://www.crystal.unito.it/MSSC2013/ Its aim is to illustrate the features of the CRYSTAL13 and CRYSCOR13 programs. The school is addressed to all CRYSTAL's users, senior researchers and scientists with a good background in solid state chemistry and physics, who can take advantage of the two codes for their applications. The programme is available. http://www.crystal.unito.it/MSSC2013/programme.html *** Workshop in memory of Cesare Pisani *** Torino, Italy, September 6-7, 2013 http://www.theochem.unito.it/WSSQC-13 On September 6-7th, 2013, a two-day workshop in memory of Cesare Pisani will follow the MSSC2013 School. The workshop celebrates the life and accomplishments of Cesare Pisani, during his more than fourty-year academic career, and provides an occasion to remember his contributions to computational solid state chemistry and physics. The program features talks by several eminent scientists on the recent development of theoretical and computational chemistry of crystalline systems. The programme is available. http://www.theochem.unito.it/WSSQC-13/Programme.html ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From owner-chemistry@ccl.net Wed Jun 19 13:13:00 2013 From: "Teri Robinson mihrtaches%%gmail.com" To: CCL Subject: CCL: PhD dissertation defense Message-Id: <-48839-130619123045-26070-wqbBvo1KvyyKDN6vxFYqyQ,,server.ccl.net> X-Original-From: Teri Robinson Content-Type: multipart/alternative; boundary=089e011619929495b104df845980 Date: Wed, 19 Jun 2013 11:30:18 -0500 MIME-Version: 1.0 Sent to CCL by: Teri Robinson [mihrtaches . gmail.com] --089e011619929495b104df845980 Content-Type: text/plain; charset=ISO-8859-1 Good luck to you Kamel Mansouri! On Wed, Jun 19, 2013 at 5:30 AM, kamel kamel_mansouri*yahoo.fr < owner-chemistry a ccl.net> wrote: > > Sent to CCL by: kamel [kamel_mansouri*o*yahoo.fr] > Dear CCLers, > > I have the pleasure to invite you to my PhD dissertation defense entitled: > "New molecular descriptors for estimating degradation and fate of organic > pollutants by QSAR/QSPR models within REACH". Supervised by Prof. Roberto > Todeschini, in the framework of the ECO-ITN project ( > http://www.eco-itn.eu/) > The presentation and discussion will take place on the 27 of June at the > University of Milano Bicocca (Milan, Italy), Department of environmental > sciences (U1). Piazza della scienza, 1 Milano 20126 (Italy). > > The jury: > Prof. Willie PEIJNENBURG, Institute of Environmental Sciences, University > of Leiden > Prof. Lutgarde BUYDENS, Faculty of Sciences, Radboud University Nijmegen > Coordinator: Prof. Marco VIGHI, Department of Enivironmental Sciences and > Earth, University of Milano-Bicocca > > Abstract: > Organic pollutants that resist degradation in the environment can > accumulate in body tissues and cause unavoidable intoxications to organisms > in wild life as well as humans. The possible effects, usually increasing > with the cumulative exposure to such chemicals, are not always addressed > adequately in risk assessment procedures evaluating long and short-term > contact hazard. Thus, chemicals accumulation, degradation and environmental > fate are of prime concern for REACH when defining side effects due to > chronic exposure. > Characteristics and behavior of organic pollutants have been investigated > experimentally during the last decades by use of various methods of trace > analysis. However, the available data still contains several gaps. In this > aim, REACH promotes the use of alternative methods to reduce the number of > animal tests and suggests in-silico methods such as Quantitative > Structure-Activity Relationships (QSARs) to fill the lack of knowledge. > The goal of this thesis, in the framework of the ECO-ITN project, was to > build QSAR models with high reliability based on good experimental data for > optimal estimation of environmental endpoints of interest for REACH. New > molecular descriptors and feature selection techniques have been tested > paying particular attention to the validation steps and applicability > domain definition. > > Looking forward to seeing you. > > Best regards > > -- > Kamel Mansouri > Milano Chemometrics and QSAR Research Group > Department of Environmental Sciences > University of Milano-Bicocca - Italy > http://michem.disat.unimib.it/**chm/ > http://www.eco-itn.eu/> http://www.ccl.net/cgi-bin/**ccl/send_ccl_message http://www.ccl.net/cgi-bin/**ccl/send_ccl_message chemistry/announcements/**conferences/ > > Search Messages: http://www.ccl.net/chemistry/**searchccl/index.shtml http://www.ccl.net/spammers.**txt > > RTFI: http://www.ccl.net/chemistry/**aboutccl/instructions/ > > > -- Teri Lynn Robinson, PhD "That you may retain your self-respect, it is better to displease the people by doing what you know is right, than to temporarily please them by doing what you know is wrong." -- William J. H. Boetcker "I prefer to be true to myself, even at the hazard of incurring the ridicule of others, rather than to be false, and to incur my own abhorrence."---Frederick Douglass, an abolitionist --089e011619929495b104df845980 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Good luck to you Kamel Mansouri!


On Wed, Jun 19, 2013 at 5:30 AM, = kamel kamel_mansouri*yahoo.fr <owner= -chemistry a ccl.net> wrote:

Sent to CCL by: kamel [kamel_mansouri*o*yahoo.fr]
Dear CCLers,

I have the pleasure to invite you to my PhD dissertation defense entitled: = "New molecular descriptors for estimating degradation and fate of orga= nic pollutants by QSAR/QSPR models within REACH". Supervised by Prof. = Roberto Todeschini, in the framework of the ECO-ITN project (http://www.eco-itn.eu/)
The presentation and discussion will take place on the 27 of June at the Un= iversity of Milano Bicocca (Milan, Italy), Department of environmental scie= nces (U1). Piazza della scienza, 1 Milano 20126 (Italy).

The jury:
Prof. Willie PEIJNENBURG, Institute of Environmental Sciences, University o= f Leiden
Prof. Lutgarde BUYDENS, Faculty of Sciences, Radboud University Nijmegen Coordinator: Prof. Marco VIGHI, Department of Enivironmental Sciences and E= arth, University of Milano-Bicocca

Abstract:
Organic pollutants that resist degradation in the environment can accumulat= e in body tissues and cause unavoidable intoxications to organisms in wild = life as well as humans. The possible effects, usually increasing with the c= umulative exposure to such chemicals, are not always addressed adequately i= n risk assessment procedures evaluating long and short-term contact hazard.= Thus, chemicals accumulation, degradation and environmental fate are of pr= ime concern for REACH when defining side effects due to chronic exposure. Characteristics and behavior of organic pollutants have been investigated e= xperimentally during the last decades by use of various methods of trace an= alysis. However, the available data still contains several gaps. In this ai= m, REACH promotes the use of alternative methods to reduce the number of an= imal tests and suggests in-silico methods such as Quantitative Structure-Ac= tivity Relationships (QSARs) to fill the lack of knowledge.
The goal of this thesis, in the framework of the ECO-ITN project, was to bu= ild QSAR models with high reliability based on good experimental data for o= ptimal estimation of environmental endpoints of interest for REACH. New mol= ecular descriptors and feature selection techniques have been tested paying= particular attention to the validation steps and applicability domain defi= nition.

Looking forward to seeing you.

Best regards

--
Kamel Mansouri
Milano Chemometrics and QSAR Research Group
Department of Environmental Sciences
University of Milano-Bicocca - Italy
http://mic= hem.disat.unimib.it/chm/
http://www.eco-itn.eu/=



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--
Teri Lynn Robinson, PhD=

"That you may retain your self-respect, it is better to disple= ase the people by doing what you know is right, than to temporarily please = them by doing what you know is wrong." -- William J. H. Boetcker

"I prefer to be true to myself, even at the hazard of incurring th= e ridicule of others, rather than to be false, and to incur my own abhorren= ce."---Frederick Douglass, an abolitionist

--089e011619929495b104df845980-- From owner-chemistry@ccl.net Wed Jun 19 20:47:00 2013 From: "Rosana Marques Amorim amorimrm,superig.com.br" To: CCL Subject: CCL: Problem with EDA in gamess Message-Id: <-48840-130619181938-15319-VgvqL1QJO2061lfbZOk+Sg(a)server.ccl.net> X-Original-From: Rosana Marques Amorim Content-Type: multipart/alternative; boundary=047d7bd74b105b09b304df89390b Date: Wed, 19 Jun 2013 19:19:32 -0300 MIME-Version: 1.0 Sent to CCL by: Rosana Marques Amorim [amorimrm*_*superig.com.br] --047d7bd74b105b09b304df89390b Content-Type: text/plain; charset=ISO-8859-1 Thomas, This usually is a kind of problem relating to insufficient memory. This happens a lot with me. I solved this issue, in my case, increasing the number of available mem in MWORDS and in MEMDDI ($SYSTEM MWORDS=3000 TIMLIM=6000.0 MEMDDI=5000 $END) and writting the integrals in the disk, if you have space in your disk ($SCF DIRSCF=.False. DAMP=.True. DMPCUT=1.0 DIIS=.TRUE. $END). God luck, Rosana Amorim 2013/6/17 Thomas Vent-Schmidt thomas.vent-schmidt+/-ac.uni-freiburg.de < owner-chemistry[a]ccl.net> > > Sent to CCL by: "Thomas Vent-Schmidt" [thomas.vent-schmidt[] > ac.uni-freiburg.de] > Hello > > I have some problems with an EDA analysis using the Gamess-US program. The > job is killed without any special error message in the first orbital > localisation part (see output below). I also included the input. I use the > aug-cc-pVTZ basis sets for fluorine and hydrogen and the Stuttgart RSc 1997 > ECP basis for uranium but I also tried a all-electron basis set which > results in the same error. > > Input: > > $CONTRL SCFTYP=UHF DFTTYP=B3LYP MULT=5 PP=Read RunTYP=EDA Coord=ZMT $END > $CONTRL MAXIT=200 QMTTOL=3.0E-07 $END > $CONTRL LOCAL=BOYS $END > $INTGRL NINTMX=2000 $END > $TRANS MPTRAN=2 CUTTRF=1E-07 $END > $SCF Shift=.t. DIIS=.t. $End > ! $DFT Method=Grid SWOFF=1.0E03 SWITCH=1.00E01 $END > $system MWords=1000 $end > $guess guess=hcore $end > $basis EXTFIL=.true. GBASIS=avtzbasi $End > $lmoeda supbas=.f. matom(1)=2,1 mcharg(1)=0,0 mmult(1)=4,2 $end > $data > HUF > C1 > U > H 1 uh > F 1 uf 2 huf > > uh= 2.0557 > uf= 2.0637 > huf= 101.4622 > $end > $ecp > U-ECP GEN 60 4 > 1 ----- g-ul potential ----- > -60.129989580 2 12.804088440 > 2 ----- s-ul potential ----- > 536.516627780 2 16.414038690 > 60.129989580 2 12.804088440 > 2 ----- p-ul potential ----- > 169.544924650 2 9.060556060 > 60.129989580 2 12.804088440 > 2 ----- d-ul potential ----- > 142.615598370 2 8.831831980 > 60.129989580 2 12.804088440 > 2 ----- f-ul potential ----- > 60.393076020 2 7.018516290 > 60.129989580 2 12.804088440 > H:none > F:none > $END > > > > Output:(Error part) > > ...... END OF UHF CALCULATION ...... > STEP CPU TIME = 99.92 TOTAL CPU TIME = 110.4 ( 1.8 MIN) > TOTAL WALL CLOCK TIME= 116.2 SECONDS, CPU UTILIZATION IS 95.00% > > --------------------------------------- > EDMISTON-RUEDENBERG ENERGY LOCALIZATION > --------------------------------------- > C.EDMISTON AND K.RUEDENBERG, REV.MOD.PHYS. 35, 457-465 (1963) > > ***** ALPHA ORBITAL LOCALIZATION ***** > > -------------------------------------------- > PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION > -------------------------------------------- > > NUMBER OF CORE MOLECULAR ORBITALS = 0 > NUMBER OF OCCUPIED MOLECULAR ORBITALS = 18 > TOTAL NUMBER OF MOLECULAR ORBITALS = 18 > TOTAL NUMBER OF ATOMIC ORBITALS = 130 > THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-07 > AO INTEGRALS WILL BE READ IN FROM DISK... > # OF WORDS AVAILABLE = 995113683 > # OF WORDS NEEDED = 20017862 FOR IN MEMORY TRANSFORMATION > FOR THE SEGMENTED TRANSFORMATION: > MINIMUM= 1199712 WORDS FOR 1 MOLECULAR ORBITAL PER PASS > MAXIMUM= 20017862 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS > ( 1106950 EXTRA WORDS WOULD INCLUDE AN EXTRA ORBITAL/PASS) > SEGMENTED PARTIAL TRANSFORMATION WILL USE 20017862 WORDS, > DISTRIBUTING 1 PASSES EACH CONTAINING 18 ORBITALS OVER 1 PROCESSORS. > > CHOOSING OUT-OF-MEMORY BIN-SORT TRANSFORMATION... > # PASSES = 1 > # WORDS USED = 20020049 > OPENING FILE DASORT WITH 2187 LOGICAL RECORDS OF 8515 WORDS > WITH A MAXIMUM OF 10935 PHYSICAL RECORDS OF 2048 WORDS > ddikick.x: application process 0 quit unexpectedly. > ddikick.x: Sending kill signal to DDI processes. > ddikick.x: Execution terminated due to error(s). > ----- accounting info ----- > Files used on the master node seb12 were: > -rw------- 1 tgaisser users 1,2K 3. Nov 00:19 /var/tmp/gamess/huf.F05 > -rw------- 1 tgaisser users 141M 3. Nov 00:19 /var/tmp/gamess/huf.F08 > -rw------- 1 tgaisser users 1,4K 3. Nov 00:21 /var/tmp/gamess/huf.F09 > -rw------- 1 tgaisser users 7,4M 3. Nov 00:21 /var/tmp/gamess/huf.F10 > -rw------- 1 tgaisser users 14M 3. Nov 00:21 /var/tmp/gamess/huf.F20 > Di 3. Nov 00:21:33 CET 2009 > 0.118u 0.092s 2:05.03 0.1% 0+0k 1000+104io 6pf+0w > > Has anyone an idea what`s wrong? > Thanks a lot > > M.Sc. Thomas Vent-Schmidt > AK Riedel > Universitt Freiburg > Institut fr Anorganische und Analytische Chemie > Albertstr. 21 > D-79104 Freiburg > Tel. ++49(0)761/203-6125> > > --047d7bd74b105b09b304df89390b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Thomas,
=A0
This usually is a kin= d of problem relating to insufficient memory. This happens a lot with= me. I solved this issue, in m= y case, increasing the number of available mem in MWORDS and i= n MEMDDI ($SYSTEM MWORDS=3D3000 TIMLIM=3D6000.0 MEMDDI=3D5000 $END) and wri= tting the integrals in the disk, if you have space in your disk ($SCF DIRSC= F=3D.False. DAMP=3D.True. DMPCUT=3D1.0 DIIS=3D.TRUE. $END).
=A0
God luck,
Rosana Amorim


2013/6/17 Thomas Vent= -Schmidt thomas.vent-schmidt+/-ac.uni= -freiburg.de <owner-chemistry[a]ccl.net>

Sent to CCL by: "Thomas =A0Vent-Schmidt" [thomas.vent-schmidt[]ac.uni-freiburg.de]
Hello

I have some problems with an EDA analysis using the Gamess-US program. The = job is killed without any special error message in the first orbital locali= sation part (see output below). I also included the input. I use the aug-cc= -pVTZ basis sets for fluorine and hydrogen and the Stuttgart RSc 1997 ECP b= asis for uranium but I also tried a all-electron basis set which results in= the same error.

Input:

=A0$CONTRL SCFTYP=3DUHF DFTTYP=3DB3LYP MULT=3D5 PP=3DRead RunTYP=3DEDA Coor= d=3DZMT $END
=A0$CONTRL MAXIT=3D200 QMTTOL=3D3.0E-07 $END
=A0$CONTRL LOCAL=3DBOYS $END
=A0$INTGRL NINTMX=3D2000 $END
=A0$TRANS MPTRAN=3D2 CUTTRF=3D1E-07 $END
=A0$SCF Shift=3D.t. DIIS=3D.t. $End
! $DFT Method=3DGrid SWOFF=3D1.0E03 SWITCH=3D1.00E01 $END
=A0$system MWords=3D1000 $end
=A0$guess guess=3Dhcore $end
=A0$basis EXTFIL=3D.true. GBASIS=3Davtzbasi $End
=A0$lmoeda supbas=3D.f. matom(1)=3D2,1 mcharg(1)=3D0,0 mmult(1)=3D4,2 $end<= br> =A0$data
HUF
C1
U
H 1 uh
F 1 uf 2 huf

uh=3D 2.0557
uf=3D 2.0637
huf=3D 101.4622
=A0$end
=A0$ecp
=A0 =A0U-ECP GEN =A0 =A0 60 =A0 =A04
=A0 1 =A0 =A0 =A0----- g-ul potential =A0 =A0 -----
=A0 =A0 -60.129989580 =A0 =A0 =A02 =A0 =A0 12.804088440
=A0 2 =A0 =A0 =A0----- s-ul potential =A0 =A0 -----
=A0 =A0 536.516627780 =A0 =A0 =A02 =A0 =A0 16.414038690
=A0 =A0 =A060.129989580 =A0 =A0 =A02 =A0 =A0 12.804088440
=A0 2 =A0 =A0 =A0----- p-ul potential =A0 =A0 -----
=A0 =A0 169.544924650 =A0 =A0 =A02 =A0 =A0 =A09.060556060
=A0 =A0 =A060.129989580 =A0 =A0 =A02 =A0 =A0 12.804088440
=A0 2 =A0 =A0 =A0----- d-ul potential =A0 =A0 -----
=A0 =A0 =A0142.615598370 =A0 =A0 =A02 =A0 =A0 =A08.831831980
=A0 =A0 =A0 60.129989580 =A0 =A0 =A02 =A0 =A0 12.804088440
=A0 2 =A0 =A0 =A0----- f-ul potential =A0 =A0 -----
=A0 =A0 =A060.393076020 =A0 =A0 =A02 =A0 =A0 =A07.018516290
=A0 =A0 =A060.129989580 =A0 =A0 =A02 =A0 =A0 12.804088440
=A0H:none
=A0F:none
=A0 $END



Output:(Error part)

=A0...... END OF UHF CALCULATION ......
=A0STEP CPU TIME =3D =A0 =A099.92 TOTAL CPU TIME =3D =A0 =A0 =A0110.4 ( =A0= =A01.8 MIN)
=A0TOTAL WALL CLOCK TIME=3D =A0 =A0 =A0116.2 SECONDS, CPU UTILIZATION IS = =A095.00%

=A0 =A0 =A0 =A0 =A0 ---------------------------------------
=A0 =A0 =A0 =A0 =A0 EDMISTON-RUEDENBERG ENERGY LOCALIZATION
=A0 =A0 =A0 =A0 =A0 ---------------------------------------
=A0 =A0 =A0 =A0 =A0 C.EDMISTON AND K.RUEDENBERG, REV.MOD.PHYS. 35, 457-465 = (1963)

=A0***** ALPHA ORBITAL LOCALIZATION *****

=A0 =A0 =A0--------------------------------------------
=A0 =A0 =A0PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
=A0 =A0 =A0--------------------------------------------

=A0NUMBER OF CORE MOLECULAR ORBITALS =A0 =A0 =3D =A0 =A00
=A0NUMBER OF OCCUPIED MOLECULAR ORBITALS =3D =A0 18
=A0TOTAL NUMBER OF MOLECULAR ORBITALS =A0 =A0=3D =A0 18
=A0TOTAL NUMBER OF ATOMIC ORBITALS =A0 =A0 =A0 =3D =A0130
=A0THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS =3D 1.000E-07
=A0AO INTEGRALS WILL BE READ IN FROM DISK...
=A0# OF WORDS AVAILABLE =3D =A0 =A0 995113683
=A0# OF WORDS NEEDED =A0 =A0=3D =A0 =A0 =A020017862 FOR IN MEMORY TRANSFORM= ATION
=A0FOR THE SEGMENTED TRANSFORMATION:
=A0MINIMUM=3D =A0 =A0 =A01199712 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
=A0MAXIMUM=3D =A0 =A0 20017862 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS =A0 =A0 =A0 =A0 ( =A0 =A0 =A01106950 EXTRA WORDS WOULD INCLUDE AN EXTRA ORB= ITAL/PASS)
=A0SEGMENTED PARTIAL TRANSFORMATION WILL USE =A0 =A0 20017862 WORDS,
=A0DISTRIBUTING =A0 1 PASSES EACH CONTAINING =A018 ORBITALS OVER =A0 1 PROC= ESSORS.

=A0CHOOSING OUT-OF-MEMORY BIN-SORT TRANSFORMATION...
=A0# PASSES =A0 =A0 =3D =A0 =A01
=A0# WORDS USED =3D =A0 =A0 20020049
=A0OPENING FILE DASORT WITH =A0 =A02187 LOGICAL RECORDS OF =A0 =A08515 WORD= S
=A0WITH A MAXIMUM OF =A0 =A0 =A0 10935 PHYSICAL RECORDS OF =A0 =A02048 WORD= S
=A0ddikick.x: application process 0 quit unexpectedly.
=A0ddikick.x: Sending kill signal to DDI processes.
=A0ddikick.x: Execution terminated due to error(s).
----- accounting info -----
Files used on the master node seb12 were:
-rw------- 1 tgaisser users 1,2K =A03. Nov 00:19 /var/tmp/gamess/huf.F05 -rw------- 1 tgaisser users 141M =A03. Nov 00:19 /var/tmp/gamess/huf.F08 -rw------- 1 tgaisser users 1,4K =A03. Nov 00:21 /var/tmp/gamess/huf.F09 -rw------- 1 tgaisser users 7,4M =A03. Nov 00:21 /var/tmp/gamess/huf.F10 -rw------- 1 tgaisser users =A014M =A03. Nov 00:21 /var/tmp/gamess/huf.F20<= br> Di 3. Nov 00:21:33 CET 2009
0.118u 0.092s 2:05.03 0.1% =A0 =A0 =A00+0k 1000+104io 6pf+0w

Has anyone an idea what`s wrong?
Thanks a lot

M.Sc. Thomas Vent-Schmidt
AK Riedel
Universitt Freiburg
Institut fr Anorganische und Analytische Chemie
Albertstr. 21
D-79104 Freiburg
Tel. ++49(0)761/203-6125



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--047d7bd74b105b09b304df89390b-- From owner-chemistry@ccl.net Wed Jun 19 21:22:00 2013 From: "Joseph Takayama sjtakayama*|*gmail.com" To: CCL Subject: CCL:G: Pre-optimization Message-Id: <-48841-130619205451-3141-VxV0YL/sSDo0RGSNXfnwGg]_[server.ccl.net> X-Original-From: "Joseph Takayama" Date: Wed, 19 Jun 2013 20:54:50 -0400 Sent to CCL by: "Joseph Takayama" [sjtakayama-*-gmail.com] Hi Everyone, I'm trying to optimize some transition state structure with B3LYP/6-31G*. I'd like to do pre-optimization in order to shorten the calculation time and see if my initial structure works. I might need to do some try & error, so I'd like to shorten the calculation time as much as possible for pre-optimization. Among the following options, which do you think is acceptable? 1. Change method to HF, AM1 or PM3. 2. Change basis function to 3-21G* or to STO-3G. 3. Add SCF=(conver=4) 4. Add opt=loose. 5. Is there any other way to reduce calculation time?? I'm using Gaussian 09 and my main targets are organic molecule just contains H,C,N,O atoms and inorganic complex contains one transition metal.