From owner-chemistry@ccl.net Wed Sep 3 00:33:00 2014 From: "Joaquin Barroso Flores joaco_barroso_-_yahoo.com" To: CCL Subject: CCL:G: Error in Gaussian 09 optimization Message-Id: <-50469-140903003216-21209-7qYS4o1cQqV8XrgTJXNjBA _ server.ccl.net> X-Original-From: Joaquin Barroso Flores Content-Type: multipart/alternative; boundary="850476201-980350817-1409718728=:1857" Date: Tue, 2 Sep 2014 21:32:08 -0700 MIME-Version: 1.0 Sent to CCL by: Joaquin Barroso Flores [joaco_barroso/./yahoo.com] --850476201-980350817-1409718728=:1857 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hello Ahmad,=0A=0AThis usually gets fixed by either modifying your structur= e (around those torsion angles marked in your outpu) or by re-defining your= starting coordinates so Gaussian wont try to relate those atoms during the= optimization process (yielding unreasonable changes that ultimately end up= in the error you just got)=0A=0AI hope this helps.=0A=0AHave a nice day.= =0A=0APS Hope to be back on CCL for good this time=0A =0A=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0A= Joaquin Barroso-Flores, Ph. D.=0ACentro Conjunto de Investigacion en Quimic= a Sustentable=0AInstituto de Quimica=0AUNAM=0A=0A=0A-> http://joaquinbarros= o.wordpress.com=0A=0A=0Ajoaquin.barroso''a''gmail.com =0A=0A=0A"Blogastrono= m=EDa": http://joaquinbarroso.blogspot.com =0A=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0A=0A=0AEl = Jueves, 28 de agosto, 2014 4:39:26, Ahmad Ziaee ahmad.ziaee(~)ul.ie escribi=F3:=0A =0A=0A=0A=0ASent to CCL by: "Ahmad Ziaee= " [ahmad.ziaee*_*ul.ie]=0AHi all,=0AI want to do the below optimization pro= cess:=0A%nprocshared=3D24=0A# opt=3D(calcfc,tight,maxcycle=3D1024) ub97d/3-= 21g scf=3D(qc,tight,maxcycle=3D1024)=0Ageom=3Dconnectivity integral=3Dultra= finegrid=0A=0ATitle Card Required=0A=0A0 2=0AZn -0.20065400 = 0.19049100 2.22860600=0AF 1.34990800 0.67092900 = 1.24805800=0AF 1.67521800 2.64763000 -0.18304500=0A= N -1.44138700 1.16109900 0.85702200=0AC = -1.05320700 1.88469700 -0.23211400=0AH 0.01164500 = 2.01628700 -0.42555100=0ASi 2.41313000 1.09862700 = -0.15375400=0AZn 5.34478000 0.88303200 -1.42285000=0A= Zn -4.67082600 3.08025100 -1.95029800=0AZn = -1.26590900 -5.38007900 -1.49424200=0AF 3.43154500 = 1.46458500 -1.56276800=0AF -1.86112300 -0.44482400 = 3.02037200=0AF 3.01239700 -0.51807100 -0.12208700=0A= F 1.13976800 0.53798600 -1.18046400=0AF = 3.63262500 1.61772900 0.89209800=0AN -3.36905000 = 2.29240900 -0.81848000=0AN -0.34777200 -1.50530300 = 0.99222800=0AN -0.89450400 -3.81306700 -0.48466800=0A= N 0.82204500 -0.87752800 3.70169800=0AN = -0.08118200 1.82297900 3.48669800=0AC -2.02693300 = 2.44745200 -1.06396400=0AC -3.73045400 1.55416500 = 0.28744200=0AC -2.77088100 0.99278100 1.12042900=0A= C 0.49719000 -1.88319000 -0.01024000=0AC = 0.21257200 -3.04265600 -0.74290500=0AC -1.72729800 = -3.40658300 0.53459500=0AC -1.45300700 -2.25843300 = 1.26897300=0AH -4.79971700 1.42631500 0.48680500=0A= H -2.98838300 0.38794800 2.00847400=0AH = -1.73152700 3.03396900 -1.94035400=0AH 1.38022400 = -1.27770900 -0.21937800=0AH -2.61075000 -4.01951400 = 0.74582900=0AH -2.07652500 -1.87323000 2.08532200=0A= H 0.88149700 -3.36289100 -1.54933900=0A=0A1 2 1.0 20 1= .0=0A2 7 1.0=0A3 7 1.0=0A4 5 1.5 23 1.5=0A5 6 1.0 21 1.5=0A6=0A7 11 1.0 13 = 1.0 14 1.0 15 1.0=0A8=0A9 16 1.0=0A10 18 1.0=0A11=0A12=0A13=0A14=0A15=0A16 = 21 1.5 22 1.5=0A17 24 1.5 27 1.5=0A"ub97d-1.gjf" [dos] 77L, 2577C =0A= =0Aalthough the SCF is done and I have the final energy I get this error in= the =0Aoptimization process:=0A=0ABerny optimization.=0AUsing GEDIIS/GDIIS= optimizer.=0ABend failed for angle 3 - 6 - 5=0ATors failed for= dihedral 7 - 3 - 6 - 5=0ATors failed for dihedral 4 - = 5 - 6 - 3=0ATors failed for dihedral 21 - 5 - 6 - = 3=0AFormBX had a problem.=0AError termination via Lnk1e in /ichec/package= s/gaussian/09d01/l103.exe at =0AWed Aug 27 23:51:19 2014.=0AJob cpu time: = 5 days 21 hours 58 minutes 55.8 seconds.=0A=0ACan any body help me thr= ough this. the structure is a metal-organic molecule. =0A=0ABest regards,= =0AAhmad=0A=0A=0A=0A-=3D This is automatically added to each message by the= mailing script =3D-=0ATo recover the email address of the author of the me= ssage, please change=0Athe strange characters on the top line to the ~ sign= . You can also=0A=0A= =0A=0A http://www.ccl.= net/cgi-bin/ccl/send_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-R= EQUEST ~ ccl.net or use=0A http://www.ccl.net/cgi-bin/ccl/send_ccl_messa= ge=0A=0A=0A http://www.ccl.net/chemistry/sub_un= sub.shtml=0A=0A=0A=0A==0AConferences: http://server.ccl.net/chemistr= y/announcements/conferences/=0A=0ASearch Messages: http://www.ccl.net/chemi= stry/searchccl/index.shtml=0A=0AIf your mail bounces from CCL with 5.7.1 er= ror, check:=0A=0A=0ARTFI: http://www.c= cl.net/chemistry/aboutccl/instructions/ --850476201-980350817-1409718728=:1857 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hello Ahmad,

This usually gets fixed by either modifying your str= ucture (around those torsion angles marked in your outpu) or by re-defining= your starting coordinates so Gaussian wont try to relate those atoms durin= g the optimization process (yielding unreasonable changes that ultimately e= nd up in the error you just got)

I hope this helps.

Have a nice day.

PS Hope to be back on CCL for good this time
 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Joaquin Barros= o-Flores, Ph. D.
Centro Conjunto de Investigacion en Quimica Sustentable=
Instituto de Quimica
UNAM


-> http:/= /joaquinbarroso.wordpress.com


joaqu= in.barroso''a''gmail.com


"Blogastronom=EDa": = http://joaquinbarroso.blogspot.com
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D


El Jueves, 28 de agosto, 2014 4:39:26, Ahmad= Ziaee ahmad.ziaee(~)ul.ie <owner-chemistry ~ ccl.net> escribi=F3:
=



Sent to CCL by:= "Ahmad  Ziaee" [ahmad.ziaee*_*ul.ie]
Hi all,
I want to do the b= elow optimization process:
%nprocshared=3D24
# opt=3D(calcfc,tight,ma= xcycle=3D1024) ub97d/3-21g scf=3D(qc,tight,maxcycle=3D1024)
geom=3Dconne= ctivity integral=3Dultrafinegrid

Title Card Required

0 2
= Zn                -0.20065400 =   0.19049100    2.22860600
F       =           1.34990800    0.67092900    1.24805800 F                  1.675218= 00    2.64763000  -0.18304500
N      &nb= sp;         -1.44138700    1.16109900  =   0.85702200
C              &nb= sp; -1.05320700    1.88469700  -0.23211400
H  &nb= sp;               0.01164500   = ; 2.01628700  -0.42555100
Si          &n= bsp;     2.41313000    1.09862700  -0.15375400 Zn                5.34478000&nb= sp;   0.88303200  -1.42285000
Zn        =         -4.67082600    3.08025100  -1.9= 5029800
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        &nb= sp;         1.13976800    0.53798600  -= 1.18046400
F                &nb= sp; 3.63262500    1.61772900    0.89209800
N  =               -3.36905000    = 2.29240900  -0.81848000
N           = ;     -0.34777200  -1.50530300    0.99222800
= N               =20 -0.89450400  -3.81306700  -0.48466800
N     = ;             0.82204500  -0.87752800&n= bsp;   3.70169800
N             = ;   -0.08118200    1.82297900    3.48669800
C=                 -2.02693300  =   2.44745200  -1.06396400
C         = ;       -3.73045400    1.55416500    0.= 28744200
C                -2.7= 7088100    0.99278100    1.12042900
C    =               0.49719000  -1.88319= 000  -0.01024000
C             = ;     0.21257200  -3.04265600  -0.74290500
C = ;              =20 -1.72729800  -3.40658300    0.53459500
C    =             -1.45300700  -2.25843300&n= bsp;   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              &nb= sp; -2.07652500  -1.87323000    2.08532200
H  &nb= sp;               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 an= d I have the final energy I get this error in the
optimization process:=

Berny optimization.
Using GEDIIS/GDIIS optimizer.
Bend fai= led for angle    3 -    6 -    5
Tors = failed for dihedral    7 -    3 -    6 -&n= bsp;   5
Tors failed for dihedral    4 -    = 5 -    6 -    3
Tors failed for dihedral  &= nbsp; 21 -    5 -    6 -    3
FormBX h= ad 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 secon= ds.

Can any body help me through this. the structure is a metal-orga= nic molecule.

Best regards,
Ahmad



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