From owner-chemistry@ccl.net Thu Apr 26 00:49:00 2018 From: "Susi Lehtola susi.lehtola++alumni.helsinki.fi" To: CCL Subject: CCL:G: Magnitude of static field used for calculation of polarizability Message-Id: <-53271-180425120649-1960-iCh23T2jCJZLPEKQbLPv/g.:.server.ccl.net> X-Original-From: Susi Lehtola Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Wed, 25 Apr 2018 19:06:39 +0300 MIME-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola^^alumni.helsinki.fi] On 04/25/2018 04:22 PM, Suresh Kumar Venkata Neelamraju nvs.kumar^^iiit.ac.in wrote: > > Sent to CCL by: "Suresh Kumar Venkata Neelamraju" > [nvs.kumar%x%iiit.ac.in] Dear members of CCL, > > Can anyone please inform the magnitude of static field used by > Gaussian09 for calculation of static polarizability. One does not need a field to calculate static polarizability. It can be solved at zero field as the second derivative of the molecular energy using a response formalism. This appears to be the approach used in Gaussian. If you do not have a program that supports this approach, you can always estimate the static polarizability by finite differences. (A static field is very easy to implement, as it only requires dipole integrals.) You can then run calculations at several values of the field (as well as all field directions), and estimate the polarizability using e.g. a three- or five-point stencil. -- ------------------------------------------------------------------ Mr. Susi Lehtola, PhD Junior Fellow, Adjunct Professor susi.lehtola-$-alumni.helsinki.fi University of Helsinki http://www.helsinki.fi/~jzlehtol Finland ------------------------------------------------------------------ Susi Lehtola, dosentti, FT tutkijatohtori susi.lehtola-$-alumni.helsinki.fi Helsingin yliopisto http://www.helsinki.fi/~jzlehtol ------------------------------------------------------------------ From owner-chemistry@ccl.net Thu Apr 26 11:14:00 2018 From: "Igors Mihailovs igorsm : cfi.lu.lv" To: CCL Subject: CCL:G: Magnitude of static field used for calculation of polarizability Message-Id: <-53272-180426084625-27861-UGDCcJVilowrepIFmAWPkQ..server.ccl.net> X-Original-From: Igors Mihailovs Content-Language: en-US Content-Type: multipart/alternative; boundary="------------40ECDE04BE8720C80D4D4A02" Date: Thu, 26 Apr 2018 15:46:04 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm^cfi.lu.lv] This is a multi-part message in MIME format. --------------40ECDE04BE8720C80D4D4A02 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Dear Suresh, By default, Gaussian uses CPHF for polarizabilities (quite different > from the response formalism, as far as I can judge – /can anyone comment on that?/), and finite-field (which utilizes field strengths) is needed only for post-SCF methods and the third differentiation in calculation of Gamma (the second hyperpolarizability). Numerical differentiation field step is by default 0.0003 a.u. (about 0.01542 V/Å). For double-numerical differentiation it is 0.001 a. u. (so 0.051 V/Å). For *BOTH* cases, this corresponds to keyword argument /Step=10/ (see this post > from my rusty blog). Best regards, Igors Mihailovs Lab. of Organic Materials ISSP Uni. of Latvia On 25/04/18 19:06, Susi Lehtola susi.lehtola++alumni.helsinki.fi wrote: > > Sent to CCL by: Susi Lehtola [susi.lehtola^^alumni.helsinki.fi] > On 04/25/2018 04:22 PM, Suresh Kumar Venkata Neelamraju > nvs.kumar^^iiit.ac.in wrote: >> >> Sent to CCL by: "Suresh Kumar Venkata Neelamraju" >> [nvs.kumar%x%iiit.ac.in] Dear members of CCL, >> >> Can anyone please inform the magnitude of static field used by >> Gaussian09 for calculation of static polarizability. > > One does not need a field to calculate static polarizability. It can > be solved at zero field as the second derivative of the molecular > energy using a response formalism. This appears to be the approach > used in Gaussian. > > If you do not have a program that supports this approach, you can > always estimate the static polarizability by finite differences. (A > static field is very easy to implement, as it only requires dipole > integrals.) You can then run calculations at several values of the > field (as well as all field directions), and estimate the > polarizability using e.g. a three- or five-point stencil. --------------40ECDE04BE8720C80D4D4A02 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit Dear Suresh,

By default, Gaussian uses CPHF for polarizabilities (quite different from the response formalism, as far as I can judge – can anyone comment on that?), and finite-field (which utilizes field strengths) is needed only for post-SCF methods and the third differentiation in calculation of Gamma (the second hyperpolarizability).
Numerical differentiation field step is by default 0.0003 a.u. (about 0.01542 V/Å). For double-numerical differentiation it is 0.001 a. u. (so 0.051 V/Å). For BOTH cases, this corresponds to keyword argument Step=10 (see this post from my rusty blog).

Best regards,
Igors Mihailovs
Lab. of Organic Materials
ISSP Uni. of Latvia

On 25/04/18 19:06, Susi Lehtola susi.lehtola++alumni.helsinki.fi wrote:

Sent to CCL by: Susi Lehtola [susi.lehtola^^alumni.helsinki.fi]
On 04/25/2018 04:22 PM, Suresh Kumar Venkata Neelamraju
nvs.kumar^^iiit.ac.in wrote:

Sent to CCL by: "Suresh Kumar Venkata Neelamraju"
[nvs.kumar%x%iiit.ac.in] Dear members of CCL,

Can anyone please inform the magnitude of static field used by
Gaussian09 for calculation of static polarizability.

One does not need a field to calculate static polarizability. It can be solved at zero field as the second derivative of the molecular energy using a response formalism. This appears to be the approach used in Gaussian.

If you do not have a program that supports this approach, you can always estimate the static polarizability by finite differences. (A static field is very easy to implement, as it only requires dipole integrals.) You can then run calculations at several values of the field (as well as all field directions), and estimate the polarizability using e.g. a three- or five-point stencil. 
--------------40ECDE04BE8720C80D4D4A02-- From owner-chemistry@ccl.net Thu Apr 26 11:49:00 2018 From: "gabriel fateicha neves santos gabrielfateicha27---gmail.com" To: CCL Subject: CCL:G: problems with input. Message-Id: <-53273-180426094235-32327-45XCMy4OaN4rhleLt0nyaQ!A!server.ccl.net> X-Original-From: "gabriel fateicha neves santos" Date: Thu, 26 Apr 2018 09:42:32 -0400 Sent to CCL by: "gabriel fateicha neves santos" [gabrielfateicha27*_*gmail.com] hi, I have problems related to obtaining Gaussian data. I make the input as follows: # freq=numer mpwb95/6-311g++(2d,2p) scrf=(pcm,solvent=water) 0 1 C -1.83319500 -0.00106700 -0.00054100 C -0.53634100 -0.76465400 0.00056400 C -0.53811000 0.76573900 0.00046500 H -2.41798300 -0.00204900 -0.91496300 H -2.41971400 -0.00157500 0.91280600 H -0.25009800 -1.27645700 -0.91369900 H -0.25080400 -1.27643400 0.91507100 H -0.25418700 1.27808900 0.91519700 H -0.25288900 1.27831100 -0.91367200 F 2.42352000 -0.00001600 0.00020100 H 1.47986900 0.00014900 -0.00547600 getting as answer, Symbolic Z matrix: End of file in GetChg. or Error termination in NtrErr: NtrErr Called from FileIO. I have already modified the memory, and I tried to calculate with geom = allcheck, not being solved again. From owner-chemistry@ccl.net Thu Apr 26 13:54:00 2018 From: "Alex A. Granovsky gran]-[classic.chem.msu.su" To: CCL Subject: CCL: Question on OMICtools Message-Id: <-53274-180426130932-31566-V66vVtIFFugP70yKsCAxwQ^^server.ccl.net> X-Original-From: "Alex A. Granovsky" Content-Type: multipart/alternative; boundary="----=_NextPart_000_103D_01D3DD9A.794937E0" Date: Thu, 26 Apr 2018 20:09:25 +0300 MIME-Version: 1.0 Sent to CCL by: "Alex A. Granovsky" [gran|a|classic.chem.msu.su] This is a multi-part message in MIME format. ------=_NextPart_000_103D_01D3DD9A.794937E0 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear CCLers, does anybody know anything on OMICtools? I got a couple of strange emails from contact . omictools.com last weeks.=20 E.g.:=20 ------------------- Hi Firefly Team, We have some good news for you! The tool Firefly you engineered is now available on OMICtools (the = AI-based platform designed to help biologists identify the right = combination of tools) in the Molecular modeling category. Feel free to visit the platform so you can discover what people are = saying about your tool. VISIT YOUR TOOL PAGE If you want to make your work more visible, sign up for free to upload = your source code and badge your skills so you can highlight your = expertise in tool development. Got a question? We=E2=80=99re here to help. All the best, The OMICteam -------------------- Their second email is even more suspicious.=20 I did not ever get them my permission to use Firefly nor we allow = Firefly on any public (either free or commercial) computational servers = or services. Searching the web I was not able to clarify the situation. I strongly = suspect cheating of phishing of some kind, or at least the illegal use = of our software.=20 I would be grateful to community for any comments. Kind regards, Alex Granovsky ------=_NextPart_000_103D_01D3DD9A.794937E0 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear CCLers,
 
does anybody know anything on OMICtools?
 
I got a couple of strange emails from contact . omictools.com last = weeks.
 
E.g.:
 
-------------------
Hi Firefly Team,
 
We have some good news for you!
 
The tool Firefly you engineered is now available on OMICtools (the = AI-based=20 platform designed to help biologists identify the right combination of = tools) in=20 the Molecular modeling category.
Feel free to visit the platform so you can discover what people are = saying=20 about your tool.

VISIT YOUR TOOL PAGE

If you want to make your work more visible, sign up for free to = upload=20 your source code and badge your skills so you can highlight your = expertise in=20 tool development.
Got a question? We=E2=80=99re here to help.
 
All the best,
The OMICteam

--------------------
 
Their second email is even more suspicious.
 
I did not ever get them my permission to use Firefly nor we allow = Firefly=20 on any public (either free or commercial) computational servers or=20 services.
Searching the web I was not able to clarify the situation. = I=20 strongly suspect cheating of phishing of some kind, or at least the = illegal use=20 of our software.
I would be grateful to community for any comments.
 
Kind regards,
Alex Granovsky
------=_NextPart_000_103D_01D3DD9A.794937E0-- From owner-chemistry@ccl.net Thu Apr 26 14:29:01 2018 From: "Susi Lehtola susi.lehtola- -alumni.helsinki.fi" To: CCL Subject: CCL:G: Magnitude of static field used for calculation of polarizability Message-Id: <-53275-180426135435-9980-qq4Rs4kjzMf+Uy8MtHgamg*|*server.ccl.net> X-Original-From: Susi Lehtola Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Thu, 26 Apr 2018 20:54:25 +0300 MIME-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola^alumni.helsinki.fi] On 04/26/2018 03:46 PM, Igors Mihailovs igorsm : cfi.lu.lv wrote: > Dear Suresh, > > By default, Gaussian uses CPHF for polarizabilities (quite different > from the response formalism, as far as I can judge – /can anyone comment > on that?/) CPHF *is* linear response. -- ------------------------------------------------------------------ Mr. Susi Lehtola, PhD Junior Fellow, Adjunct Professor susi.lehtola!=!alumni.helsinki.fi University of Helsinki http://www.helsinki.fi/~jzlehtol Finland ------------------------------------------------------------------ Susi Lehtola, dosentti, FT tutkijatohtori susi.lehtola!=!alumni.helsinki.fi Helsingin yliopisto http://www.helsinki.fi/~jzlehtol ------------------------------------------------------------------ From owner-chemistry@ccl.net Thu Apr 26 16:10:00 2018 From: "Michel Petitjean petitjean.chiral=gmail.com" To: CCL Subject: CCL: Question on OMICtools Message-Id: <-53276-180426160644-6923-cMh5Dnl/mxA5sWclSAnSxQ|,|server.ccl.net> X-Original-From: Michel Petitjean Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="UTF-8" Date: Thu, 26 Apr 2018 22:06:37 +0200 MIME-Version: 1.0 Sent to CCL by: Michel Petitjean [petitjean.chiral^_^gmail.com] Dear Alex, OMICtools is a web database of bioinformatics resources maintained by OMICX company at Rouen (France): https://omictools.com/ See: Database 2014 (Oxford), bau069 https://doi.org/10.1093/database/bau069 They indexed several of my freewares without any counterpoart from me. They provided links to my own repository and indicated my name (as the author) and my email address (hotline), together with the full citation of the papers supporting the methods. They never requested my sources. So there no illegal use there and in my opinion it is a fair use of public data. Please check if the email you received was indeed sent from the OMICtools team (the header of the original email in source form is informative). Please do not confuse OMICtools with the OMICS Indian company (omicsgroup, omicsonline, etc.) which manages numerous journals and a huge of conferences (very diverse topics) under various names, while the name of the OMICS company is often hard to retrieve. ALL THESE JOURNALS AND CONFERENCES WERE MANY TIMES FLAGGED AS PREDATORY, SCAM, FAKE. You were probably spammed by "invitations" to submit papers or attend to conferences in various countries, and among them probably many of these "invitations" originated from OMICS, even if their name is hidden. Please be careful. Best regards, Michel Petitjean MTi, INSERM UMR-S 973, University Paris 7, 35 rue Helene Brion, 75205 Paris Cedex 13, France. Phone: +331 5727 8434; Fax: +331 5727 8372 E-mail: petitjean.chiral|a|gmail.com (preferred), michel.petitjean|a|univ-paris-diderot.fr http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html 2018-04-26 19:09 GMT+02:00 Alex A. Granovsky gran]-[classic.chem.msu.su : > Dear CCLers, > > does anybody know anything on OMICtools? > > I got a couple of strange emails from contact{}omictools.com last weeks. > > E.g.: > > ------------------- > Hi Firefly Team, > > We have some good news for you! > > The tool Firefly you engineered is now available on OMICtools (the AI-based platform designed to help biologists identify the right combination of tools) in the Molecular modeling category. > Feel free to visit the platform so you can discover what people are saying about your tool. > > VISIT YOUR TOOL PAGE > > If you want to make your work more visible, sign up for free to upload your source code and badge your skills so you can highlight your expertise in tool development. > Got a question? We’re here to help. > > All the best, > The OMICteam > > -------------------- > > Their second email is even more suspicious. > > I did not ever get them my permission to use Firefly nor we allow Firefly on any public (either free or commercial) computational servers or services. > Searching the web I was not able to clarify the situation. I strongly suspect cheating of phishing of some kind, or at least the illegal use of our software. > I would be grateful to community for any comments. > > Kind regards, > Alex Granovsky From owner-chemistry@ccl.net Thu Apr 26 16:45:00 2018 From: "Jens Spanget-Larsen spanget- -ruc.dk" To: CCL Subject: CCL:G: SV: CCL:G: problems with input. Message-Id: <-53277-180426164146-22154-7+/FsjijJ+2kxAHZs6YdbA=server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Language: da-DK Content-Type: multipart/alternative; boundary="_000_A94E15A372E6194CA8719D62642F6744EDB26DBEMBX2adrucdk_" Date: Thu, 26 Apr 2018 20:41:37 +0000 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget!A!ruc.dk] --_000_A94E15A372E6194CA8719D62642F6744EDB26DBEMBX2adrucdk_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Gabriel, you need a blank line after the atomic coordinates. Yours, Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget+/-ruc.dk DK-4000 Roskilde, Denmark Web: thiele.ruc.dk/~spanget ------------------------------------------------------ ________________________________________ Fra: owner-chemistry+spanget=3D=3Druc.dk+/-ccl.net [owner-chemistry+spanget= =3D=3Druc.dk+/-ccl.net] på vegne af gabriel fateicha neves santos gabrie= lfateicha27---gmail.com [owner-chemistry+/-ccl.net] Sendt: 26. april 2018 15:42 Til: Jens Spanget-Larsen Emne: CCL:G: problems with input. Sent to CCL by: "gabriel fateicha neves santos" [gabrielfateicha27*_*gmail.= com] hi, I have problems related to obtaining Gaussian data. I make the input as follows: # freq=3Dnumer mpwb95/6-311g++(2d,2p) scrf=3D(pcm,solvent=3Dwater) 0 1 C -1.83319500 -0.00106700 -0.00054100 C -0.53634100 -0.76465400 0.00056400 C -0.53811000 0.76573900 0.00046500 H -2.41798300 -0.00204900 -0.91496300 H -2.41971400 -0.00157500 0.91280600 H -0.25009800 -1.27645700 -0.91369900 H -0.25080400 -1.27643400 0.91507100 H -0.25418700 1.27808900 0.91519700 H -0.25288900 1.27831100 -0.91367200 F 2.42352000 -0.00001600 0.00020100 H 1.47986900 0.00014900 -0.00547600 getting as answer, Symbolic Z matrix: End of file in GetChg. or Error termination in NtrErr: NtrErr Called from FileIO. I have already modified the memory, and I tried to calculate with geom =3D allcheck, not being solved again. -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_A94E15A372E6194CA8719D62642F6744EDB26DBEMBX2adrucdk_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

 

Dear Gabriel,

 

you need a blank line after the at= omic coordinates.

 

Yours, Jens >--<

 

  ---------------------------= ---------------------------
  JENS SPANGET-LARSEN        Office= :       +45 4674 2710
  Dept. of Science        &nbs= p;  Fax:          +45= 4674 3011
  Roskilde University        Mobile= :       +45 2320 6246
  P.O.Box 260         &nb= sp;      E-Mail:      spanget+/-ruc.dk
  DK-4000 Roskilde, Denmark  Web: thiele.ruc.dk/~spanget
  ------------------------------------------------------

________________________________________
Fra: owner-chemistry+spanget=3D=3Druc.dk+/-ccl.net [owner-chemistry+s= panget=3D=3Druc.dk+/-ccl.net] p&#229; vegne af gabriel fateicha neves san= tos gabrielfateicha27---gmail.com [owner-chemistry+/-ccl.net]
Sendt: 26. april 2018 15:42
Til: Jens Spanget-Larsen
Emne: CCL:G: problems with input.

Sent to CCL by: "gabriel fateicha neves santos" [gabrielfateicha2= 7*_*gmail.com]
hi,
I have problems related to obtaining Gaussian data.
I make the input as follows:
# freq=3Dnumer mpwb95/6-311g++(2d,2p) scrf=3D(pcm,solvent=3Dwater)<= br>
0 1
C            &n= bsp;    -1.83319500   -0.00106700   -0.0= 0054100
C            &n= bsp;    -0.53634100   -0.76465400   = ; 0.00056400
C            &n= bsp;    -0.53811000    0.76573900  =   0.00046500
H            &n= bsp;    -2.41798300   -0.00204900   -0.9= 1496300
H            &n= bsp;    -2.41971400   -0.00157500   = ; 0.91280600
H            &n= bsp;    -0.25009800   -1.27645700   -0.9= 1369900
H            &n= bsp;    -0.25080400   -1.27643400   = ; 0.91507100
H            &n= bsp;    -0.25418700    1.27808900  =   0.91519700
H            &n= bsp;    -0.25288900    1.27831100  = -0.91367200
F            &n= bsp;     2.42352000   -0.00001600  =   0.00020100
H            &n= bsp;     1.47986900    0.00014900 &= nbsp; -0.00547600
getting as answer,
Symbolic Z matrix:
 End of file in GetChg.
or Error termination in NtrErr:
NtrErr Called from FileIO.
I have already modified the memory, and I tried to calculate with geom =3D<= br> allcheck, not being solved again.



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--_000_A94E15A372E6194CA8719D62642F6744EDB26DBEMBX2adrucdk_-- From owner-chemistry@ccl.net Thu Apr 26 17:19:00 2018 From: "Patrizia Calaminici pcalamin=-=cinvestav.mx" To: CCL Subject: CCL: Release of deMon2k Message-Id: <-53278-180426162332-14498-yaS/2tjI1lIOl7hYGCP5Qg[#]server.ccl.net> X-Original-From: "Patrizia Calaminici" Date: Thu, 26 Apr 2018 16:23:30 -0400 Sent to CCL by: "Patrizia Calaminici" [pcalamin%cinvestav.mx] The deMon developer community (DDC) is pleased to announce the release of version 5 of the deMon2k code. This is a software package for density functional theory (DFT) calculations. For further information please visit the deMon2k webpage: http://www.demon-software.com/public_html/index.html Regards, Patrizia Calaminici, on behalf of the DDC From owner-chemistry@ccl.net Thu Apr 26 20:30:00 2018 From: "Cenk Selcuki cselcuki:yahoo.com" To: CCL Subject: CCL:G: problems with input. Message-Id: <-53279-180426134451-8162-6/7qxkI3ot/4ewUMsPdGnw^-^server.ccl.net> X-Original-From: Cenk Selcuki Content-Type: multipart/alternative; boundary="----=_Part_1238799_1368821341.1524764683257" Date: Thu, 26 Apr 2018 17:44:43 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: Cenk Selcuki [cselcuki%x%yahoo.com] ------=_Part_1238799_1368821341.1524764683257 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi,Use the first rows like (please notice the basis set notation) # freq=3Dnumer mpwb95/6-311++g(2d,2p) scrf=3D(pcm,solvent=3Dwater)=C2=A0 write something 0 1 C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -1.83319500=C2=A0 = -0.00106700=C2=A0 -0.00054100=C2=A0... Best Regards,Cenk On Thursday, April 26, 2018, 7:54:53 PM GMT+3, gabriel fateicha neves s= antos gabrielfateicha27---gmail.com wrote: =20 =20 =20 Sent to CCL by: "gabriel fateicha neves santos" [gabrielfateicha27*_*gmail.= com] hi, I have problems related to obtaining Gaussian data. I make the input as follows: # freq=3Dnumer mpwb95/6-311g++(2d,2p) scrf=3D(pcm,solvent=3Dwater)=20 0 1 C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -1.83319500=C2=A0 = -0.00106700=C2=A0 -0.00054100=20 C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.53634100=C2=A0 = -0.76465400=C2=A0 =C2=A0 0.00056400=20 C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.53811000=C2=A0 = =C2=A0 0.76573900=C2=A0 =C2=A0 0.00046500=20 H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -2.41798300=C2=A0 = -0.00204900=C2=A0 -0.91496300=20 H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -2.41971400=C2=A0 = -0.00157500=C2=A0 =C2=A0 0.91280600=20 H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.25009800=C2=A0 = -1.27645700=C2=A0 -0.91369900=20 H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.25080400=C2=A0 = -1.27643400=C2=A0 =C2=A0 0.91507100=20 H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.25418700=C2=A0 = =C2=A0 1.27808900=C2=A0 =C2=A0 0.91519700=20 H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.25288900=C2=A0 = =C2=A0 1.27831100=C2=A0 -0.91367200=20 F=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 2.42352000= =C2=A0 -0.00001600=C2=A0 =C2=A0 0.00020100=20 H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 1.47986900= =C2=A0 =C2=A0 0.00014900=C2=A0 -0.00547600 getting as answer, Symbolic Z matrix: End of file in GetChg. or Error termination in NtrErr: NtrErr Called from FileIO. I have already modified the memory, and I tried to calculate with geom =3D= =20 allcheck, not being solved again. -=3D This is automatically added to each message by the mailing script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20 =C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs=20=C2=A0 =C2=A0 =C2=A0=20 ------=_Part_1238799_1368821341.1524764683257 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi,
Use the first rows like (please notice the b= asis set notation)

# freq=3Dnume= r mpwb95/6-311++g(2d,2p) scrf=3D(pcm,solvent=3Dwater) 

write something

0 1
=
C              &n= bsp; -1.83319500  -0.00106700  -0.00054100 
...<= /span>

Best Regards,
Cenk


=20
=20
On Thursday, April 26, 2018, 7:54:53 PM GMT+3, gabr= iel fateicha neves santos gabrielfateicha27---gmail.com <owner-chemistry= .^-^.ccl.net> wrote:



Sent t= o CCL by: "gabriel fateicha neves santos" [gabrielfateicha27*_*gmail.com]
hi,
I have problems rela= ted to obtaining Gaussian data.
I make the input = as follows:
# freq=3Dnumer mpwb95/6-311g++(2d,2p)= scrf=3D(pcm,solvent=3Dwater)

0 1
C          =       -1.83319500  -0.00106700  -0.00054100
C              &= nbsp; -0.53634100  -0.76465400    0.00056400
C                -0.= 53811000    0.76573900    0.00046500
H                -2.41798= 300  -0.00204900  -0.91496300
H = ;               -2.41971400  -0.0= 0157500    0.91280600
H    &= nbsp;           -0.25009800  -1.27645700&nb= sp; -0.91369900
H        &n= bsp;       -0.25080400  -1.27643400    0.91= 507100
H           = ;     -0.25418700    1.27808900    0.9151970= 0
H            &nb= sp;   -0.25288900    1.27831100  -0.91367200
F               =   2.42352000  -0.00001600    0.00020100
H                &nbs= p; 1.47986900    0.00014900  -0.00547600
getting as answer,
Symbolic Z matrix:
End of file in GetChg.
o= r Error termination in NtrErr:
NtrErr Called from= FileIO.
I have already modified the memory, and = I tried to calculate with geom =3D
allcheck, not= being solved again.

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