Sent to CCL by: "Cina Foroutan-Nejad" [canyslopus{}yahoo.co.uk] Dear all: I am randomly getting an error while computing frequencies of an endohedral [70]fullerene at B97D3/def2svp level by Gaussian 09 rev.D01 installed on a machine with a Linux operating system. Sometimes everything is absolutely fine but sometimes instead of force constants, frequencies, and zero-point energies I get just "NaN" in the output file. Here is an example of a frequency: Frequencies -- NaN NaN NaN Red. masses -- NaN NaN NaN Frc consts -- NaN NaN NaN IR Inten -- NaN NaN NaN Atom AN X Y Z X Y Z X Y Z 1 6 NaN NaN NaN NaN NaN NaN NaN NaN NaN 2 6 NaN NaN NaN NaN NaN NaN NaN NaN NaN 3 6 NaN NaN NaN NaN NaN NaN NaN NaN NaN .. Have you ever had the same problem? If yes, could you solve it? It might be helpful to know that my system contains a heavy atom that I use an ECP basis set for it. Furthermore, currently I am using ultrafine integration grid. I am looking forward to hearing from you. Happy new year (in advance!) CinaE-mail to subscribers: CHEMISTRY|*|ccl.net or use: http://www.ccl.net/cgi-bin/ccl/send_ccl_message E-mail to administrators: CHEMISTRY-REQUEST|*|ccl.net or use http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtml Before posting, check wait time at: http://www.ccl.net Job: http://www.ccl.net/jobs Conferences: http://server.ccl.net/chemistry/announcements/conferences/ Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtmlhttp://www.ccl.net/spammers.txt RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/

Dear Cina,=C2=A0

I was going to tell us= e rev. E01 instead of D which I read Kris already used and still have probl= em. Herein, I am going to write my opinion about this error and I hope it m= ight be useful:

I would say NaN (Not a Number) error shou= ld not be generated randomly. This means that we have a meaningless (such a= s division by zero or getting=C2=A0square-root of x (while x < 0)) in th= e workflow which all can happen in force constant and frequency calculation= s. Unfortunately, it is almost impossible to find out the source of error w= ithout having access to source code then I should=C2=A0disagree with the an= swer of Gaussian Tech. team to Kris, i.e. there is no easy solution.=C2=A0<= /div>

However, this is my suggestion that hopefully migh= t solve the problem. You may use #P and run two simulations (with and witho= ut NaN problem) and compare the outputs. We need to look into the outputs f= or the data that will be used in frequency calculations. I hope you find th= e source of error that might be zero numbers which will be used further in = the=C2=A0denominator of a division or negative numbers which will be used i= n sqrt function.

Happy new year ;)

<= /div>

My best,

Pezhman

On Thu, Dec 29, 2016 at 3:40 PM, Cina Forout= an-Nejad canyslopus##yahoo.co.uk <owner-chemistry%a%ccl.net> wrote:

Sent to CCL by: "Cina=C2=A0 Foroutan-Nejad" [canyslopus{}yahoo.co.uk]
Dear all:

I am randomly getting an error while computing frequencies of an endohedral=
[70]fullerene at B97D3/def2svp level by Gaussian 09 rev.D01 installed on a<= br> machine with a Linux operating system.
Sometimes everything is absolutely fine but sometimes instead of force
constants, frequencies, and zero-point energies I get just "NaN" = in the
output file.
Here is an example of a frequency:
Frequencies --=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0NaN=C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 NaN=C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 NaN
=C2=A0Red. masses --=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0NaN=C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 NaN=C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 NaN
=C2=A0Frc consts=C2=A0 --=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0NaN=C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 NaN=C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 NaN
=C2=A0IR Inten=C2=A0 =C2=A0 --=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0NaN=C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 NaN=C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 NaN
=C2=A0 Atom=C2=A0 AN=C2=A0 =C2=A0 =C2=A0 X=C2=A0 =C2=A0 =C2=A0 Y=C2=A0 =C2= =A0 =C2=A0 Z=C2=A0 =C2=A0 =C2=A0 =C2=A0 X=C2=A0 =C2=A0 =C2=A0 Y=C2=A0 =C2= =A0 =C2=A0 Z=C2=A0 =C2=A0 =C2=A0 =C2=A0 X=C2=A0 =C2=A0 =C2=A0 Y=C2=A0 =C2= =A0 =C2=A0 Z
=C2=A0 =C2=A0 =C2=A01=C2=A0 =C2=A06=C2=A0 =C2=A0 =C2=A0 NaN=C2=A0 =C2=A0 Na= N=C2=A0 =C2=A0 NaN=C2=A0 =C2=A0 =C2=A0 NaN=C2=A0 =C2=A0 NaN=C2=A0 =C2=A0 Na= N=C2=A0 =C2=A0 =C2=A0 NaN=C2=A0 =C2=A0 NaN
NaN
=C2=A0 =C2=A0 =C2=A02=C2=A0 =C2=A06=C2=A0 =C2=A0 =C2=A0 NaN=C2=A0 =C2=A0 Na= N=C2=A0 =C2=A0 NaN=C2=A0 =C2=A0 =C2=A0 NaN=C2=A0 =C2=A0 NaN=C2=A0 =C2=A0 Na= N=C2=A0 =C2=A0 =C2=A0 NaN=C2=A0 =C2=A0 NaN
NaN
=C2=A0 =C2=A0 =C2=A03=C2=A0 =C2=A06=C2=A0 =C2=A0 =C2=A0 NaN=C2=A0 =C2=A0 Na= N=C2=A0 =C2=A0 NaN=C2=A0 =C2=A0 =C2=A0 NaN=C2=A0 =C2=A0 NaN=C2=A0 =C2=A0 Na= N=C2=A0 =C2=A0 =C2=A0 NaN=C2=A0 =C2=A0 NaN
NaN
..

Have you ever had the same problem? If yes, could you solve it?
It might be helpful to know that my system contains a heavy atom that I use=
an ECP basis set for it. Furthermore, currently I am using ultrafine
integration grid.
I am looking forward to hearing from you.

Happy new year (in advance!)
Cina

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Dr. Pezhman Zarabadi-Poor

DGAPA Postdoctoral Fellow

Institute of Chemistry

National Autonomous University of Mexico (UNAM)

Google Scholar Profile

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