From owner-chemistry@ccl.net Sat Sep 16 00:54:00 2017 From: "Elvis Martis elvis_bcp{=}elvismartis.in" To: CCL Subject: CCL:G: error: Missing atomic parameters Message-Id: <-53004-170916005214-2684-OfI86X4fXl1XSAxnwVfafg:-:server.ccl.net> X-Original-From: Elvis Martis Content-Type: multipart/alternative; boundary="94eb2c1ac1763d9a6d0559474551" Date: Sat, 16 Sep 2017 10:21:42 +0530 MIME-Version: 1.0 Sent to CCL by: Elvis Martis [elvis_bcp-*-elvismartis.in] --94eb2c1ac1763d9a6d0559474551 Content-Type: text/plain; charset="UTF-8" Hello, Amber force field is only meant for biomolecules (protein, DNA, and RNA). Therefore you see this failure. Amber has developed another force field named "general amber force field (gaff and gaff2 (in amber16 onwards)). To the best of my knowledge UFF will be good for your purpose. Hope this helps Best Regards [image: photo] Elvis Martis Ph.D. Student (Computational Chemistry) at Bombay College of Pharmacy A Kalina, Santacruz [E], Mumbai 400098, INDIA W www.elvismartis.in Skype. adrian_elvis12 On 16 September 2017 at 05:12, Noor Afifah noorafifah/./students.unnes.ac.id wrote: > > Sent to CCL by: "Noor Afifah" [noorafifah:+:students.unnes.ac.id] > Sent to CCL by: Noor Afifah [noorafifah ~ students.unnes.ac.id] > > I have a question concerning the use of AMBER in Gaussian 09W. I am > modeling a gallium nitride nanotube. Gaussian runs fine when optimizing the > use UFF and dreiding but runs fail with use AMBER. > > I believe it has something to do with missing parameters. Could anyone > enlighten me on this problem and maybe suggest how to solve it. > > I would greatly apreciate any help. > The output file for gallium nitride nanotube fails with amber and reads > as such : > > ----------------------------- > # opt amber geom=connectivity > ----------------------------- > 1/6=10,10=10,14=-1,18=4000020,19=15,38=1,56=2,57=2,64=3/1,3; > 2/9=110,12=2,17=6,18=5,40=1/2; > 3/5=30,11=9,16=1,25=1,30=1,41=10300000,43=2,71=1/1; > 4/20=11,22=1001,24=3/2; > 7/44=-1/16; > 1/6=10,10=10,14=-1,18=4000020,19=15,64=3/3(2); > 2/9=110/2; > 99//99; > 2/9=110/2; > 3/5=30,11=9,16=1,25=1,30=1,41=10300000,43=2,71=1/1; > 4/16=2,20=11,22=1001,24=3/2; > 7/44=-1/16; > 1/6=10,10=10,14=-1,18=4000020,19=15,64=3/3(-4); > 2/9=110/2; > 99//99; > ----------- > GaNNT_amber > ----------- > Symbolic Z-matrix: > Charge = 0 Multiplicity = 1 > N-N3 2.75806 3.79615 -3.31607 > Ga- 3.11609 4.28892 -1.51378 > N-N3 1.44687 4.45301 -0.62095 > Ga- 1.63956 5.04603 -4.20665 > N-N3 0. 4.69232 -3.31607 > Ga- 0. 5.30142 -1.51378 > N-N3 -1.44687 4.45301 -0.62095 > Ga- -1.63956 5.04603 -4.20665 > N-N3 -2.75806 3.79615 -3.31607 > Ga- -3.11609 4.28892 -1.51378 > N-N3 -3.78794 2.7521 -0.62095 > Ga- -4.29241 3.11862 -4.20665 > N-N3 -4.46266 1.45 -3.31607 > Ga- -5.04195 1.63823 -1.51377 > N-N3 -4.68218 0. -0.62094 > Ga- -5.30573 0. -4.20665 > N-N3 -4.46266 -1.45 -3.31607 > Ga- -5.04195 -1.63823 -1.51377 > N-N3 -3.78794 -2.7521 -0.62095 > Ga- -4.29241 -3.11862 -4.20665 > N-N3 -2.75806 -3.79615 -3.31607 > Ga- -3.11609 -4.28892 -1.51378 > N-N3 -1.44687 -4.45301 -0.62095 > Ga- -1.63956 -5.04603 -4.20665 > N-N3 0. -4.69232 -3.31607 > Ga- 0. -5.30142 -1.51378 > N-N3 1.44687 -4.45301 -0.62095 > Ga- 1.63956 -5.04603 -4.20665 > N-N3 2.75806 -3.79615 -3.31607 > Ga- 3.11609 -4.28892 -1.51378 > N-N3 3.78794 -2.7521 -0.62095 > Ga- 4.29241 -3.11862 -4.20665 > N-N3 4.46266 -1.45 -3.31607 > Ga- 5.04195 -1.63823 -1.51377 > N-N3 4.68218 0. -0.62094 > Ga- 5.30573 0. -4.20665 > N-N3 4.46266 1.45 -3.31607 > Ga- 5.04195 1.63823 -1.51377 > N-N3 3.78794 2.7521 -0.62095 > Ga- 4.29241 3.11862 -4.20665 > N-N3 2.71183 3.73253 2.08534 > Ga- 3.11466 4.28697 3.85789 > N- 1.50907 4.64445 4.83424 > Ga- 1.62638 5.00548 1.18906 > N-N3 0. 4.61368 2.08534 > Ga- 0. 5.29901 3.85788 > N- -1.50907 4.64445 4.83424 > Ga- -1.62638 5.00548 1.18906 > N-N3 -2.71183 3.73253 2.08534 > Ga- -3.11466 4.28697 3.85789 > N- -3.95075 2.87039 4.83423 > Ga- -4.2579 3.09355 1.18906 > N-N3 -4.38785 1.4257 2.08534 > Ga- -5.03963 1.63748 3.85789 > N- -4.88347 0. 4.83424 > Ga- -5.26308 0. 1.18907 > N-N3 -4.38785 -1.4257 2.08534 > Ga- -5.03963 -1.63748 3.85789 > N- -3.95075 -2.87039 4.83423 > Ga- -4.2579 -3.09355 1.18906 > N-N3 -2.71183 -3.73253 2.08534 > Ga- -3.11466 -4.28697 3.85789 > N- -1.50907 -4.64445 4.83424 > Ga- -1.62638 -5.00548 1.18906 > N-N3 0. -4.61368 2.08534 > Ga- 0. -5.29901 3.85788 > N- 1.50907 -4.64445 4.83424 > Ga- 1.62638 -5.00548 1.18906 > N-N3 2.71183 -3.73253 2.08534 > Ga- 3.11466 -4.28697 3.85789 > N- 3.95075 -2.87039 4.83423 > Ga- 4.2579 -3.09355 1.18906 > N-N3 4.38785 -1.4257 2.08534 > Ga- 5.03963 -1.63748 3.85789 > N- 4.88347 0. 4.83424 > Ga- 5.26308 0. 1.18907 > N-N3 4.38785 1.4257 2.08534 > Ga- 5.03963 1.63748 3.85789 > N- 3.95075 2.87039 4.83423 > Ga- 4.2579 3.09355 1.18906 > > Missing atomic parameters for atom 2 IAtTyp= 20000000 > Missing atomic parameters. > Error termination via Lnk1e in C:\G09W\l101.exe at Sat Sep 16 06:23:34 > 2017. > Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. > File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 > Scr= 1 > Noor Afifah> > > --94eb2c1ac1763d9a6d0559474551 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hello,
Amber force field is only meant for biomolecules (prot= ein, DNA, and RNA).
Therefore you see this failure.
Amber has developed a= nother force field named "general amber force field (gaff and gaff2 (i= n amber16 onwards)).
To the best of my knowledge UFF will be good for your= purpose.
Hope this helps

=C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Best Regards3D"photo"

Elvis Martis=
Ph.D.= Student (Computational Chemistry)
=C2=A0at=C2=A0Bombay College of Pharmacy
<= tbody style=3D"font-size:11.0011px">
=C2=A0Kalina, Santacruz [E],= Mumbai 400098, INDIA
W=C2=A0www.elvismartis.in
Skype.=C2=A0adrian_elvis12

<= /div>

On 16 September 2017 at 05:12, Noor Afifah n= oorafifah/./students.unnes.ac.id <owner-chemistry%x%ccl.net> wrote:

Sent to CCL by: "Noor=C2=A0 Afifah" [noorafifah:+:students.unne= s.ac.id]
Sent to CCL by: Noor Afifah [noorafifah ~ students.unnes.ac.id]

I have a question concerning the use of AMBER in Gaussian 09W. I am modelin= g a gallium nitride nanotube. Gaussian runs fine when optimizing the use UF= F and dreiding but runs fail with use AMBER.

I believe it has something to do with missing parameters. Could anyone enli= ghten me on this problem and maybe suggest how to solve it.

=C2=A0I would greatly apreciate any help.
=C2=A0The output file for gallium nitride nanotube fails with amber and rea= ds as such :

=C2=A0-----------------------------
=C2=A0# opt amber geom=3Dconnectivity
=C2=A0-----------------------------
=C2=A01/6=3D10,10=3D10,14=3D-1,18=3D4000020,19=3D15,38=3D1,56=3D2,57= =3D2,64=3D3/1,3;
=C2=A02/9=3D110,12=3D2,17=3D6,18=3D5,40=3D1/2;
=C2=A03/5=3D30,11=3D9,16=3D1,25=3D1,30=3D1,41=3D10300000,43=3D2,71=3D1= /1;
=C2=A04/20=3D11,22=3D1001,24=3D3/2;
=C2=A07/44=3D-1/16;
=C2=A01/6=3D10,10=3D10,14=3D-1,18=3D4000020,19=3D15,64=3D3/3(2);
=C2=A02/9=3D110/2;
=C2=A099//99;
=C2=A02/9=3D110/2;
=C2=A03/5=3D30,11=3D9,16=3D1,25=3D1,30=3D1,41=3D10300000,43=3D2,71=3D1= /1;
=C2=A04/16=3D2,20=3D11,22=3D1001,24=3D3/2;
=C2=A07/44=3D-1/16;
=C2=A01/6=3D10,10=3D10,14=3D-1,18=3D4000020,19=3D15,64=3D3/3(-4);
=C2=A02/9=3D110/2;
=C2=A099//99;
=C2=A0-----------
=C2=A0GaNNT_amber
=C2=A0-----------
=C2=A0Symbolic Z-matrix:
=C2=A0Charge =3D=C2=A0 0 Multiplicity =3D 1
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 2.= 75806=C2=A0 =C2=A03.79615=C2=A0 -3.31607
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A03.11609=C2=A0 =C2=A04.28892=C2=A0 -1.51378
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 1.= 44687=C2=A0 =C2=A04.45301=C2=A0 -0.62095
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A01.63956=C2=A0 =C2=A05.04603=C2=A0 -4.20665
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.= =C2=A0 =C2=A0 =C2=A0 =C2=A0 4.69232=C2=A0 -3.31607
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A00.=C2=A0 =C2=A0 =C2=A0 =C2=A0 5.30142=C2=A0 -1.51378
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-1.= 44687=C2=A0 =C2=A04.45301=C2=A0 -0.62095
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -1.= 63956=C2=A0 =C2=A05.04603=C2=A0 -4.20665
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.= 75806=C2=A0 =C2=A03.79615=C2=A0 -3.31607
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -3.= 11609=C2=A0 =C2=A04.28892=C2=A0 -1.51378
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-3.= 78794=C2=A0 =C2=A02.7521=C2=A0 =C2=A0-0.62095
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -4.= 29241=C2=A0 =C2=A03.11862=C2=A0 -4.20665
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-4.= 46266=C2=A0 =C2=A01.45=C2=A0 =C2=A0 =C2=A0-3.31607
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -5.= 04195=C2=A0 =C2=A01.63823=C2=A0 -1.51377
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-4.= 68218=C2=A0 =C2=A00.=C2=A0 =C2=A0 =C2=A0 =C2=A0-0.62094
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -5.= 30573=C2=A0 =C2=A00.=C2=A0 =C2=A0 =C2=A0 =C2=A0-4.20665
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-4.= 46266=C2=A0 -1.45=C2=A0 =C2=A0 =C2=A0-3.31607
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -5.= 04195=C2=A0 -1.63823=C2=A0 -1.51377
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-3.= 78794=C2=A0 -2.7521=C2=A0 =C2=A0-0.62095
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -4.= 29241=C2=A0 -3.11862=C2=A0 -4.20665
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.= 75806=C2=A0 -3.79615=C2=A0 -3.31607
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -3.= 11609=C2=A0 -4.28892=C2=A0 -1.51378
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-1.= 44687=C2=A0 -4.45301=C2=A0 -0.62095
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -1.= 63956=C2=A0 -5.04603=C2=A0 -4.20665
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.= =C2=A0 =C2=A0 =C2=A0 =C2=A0-4.69232=C2=A0 -3.31607
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A00.=C2=A0 =C2=A0 =C2=A0 =C2=A0-5.30142=C2=A0 -1.51378
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 1.= 44687=C2=A0 -4.45301=C2=A0 -0.62095
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A01.63956=C2=A0 -5.04603=C2=A0 -4.20665
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 2.= 75806=C2=A0 -3.79615=C2=A0 -3.31607
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A03.11609=C2=A0 -4.28892=C2=A0 -1.51378
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 3.= 78794=C2=A0 -2.7521=C2=A0 =C2=A0-0.62095
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A04.29241=C2=A0 -3.11862=C2=A0 -4.20665
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 4.= 46266=C2=A0 -1.45=C2=A0 =C2=A0 =C2=A0-3.31607
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A05.04195=C2=A0 -1.63823=C2=A0 -1.51377
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 4.= 68218=C2=A0 =C2=A00.=C2=A0 =C2=A0 =C2=A0 =C2=A0-0.62094
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A05.30573=C2=A0 =C2=A00.=C2=A0 =C2=A0 =C2=A0 =C2=A0-4.20665
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 4.= 46266=C2=A0 =C2=A01.45=C2=A0 =C2=A0 =C2=A0-3.31607
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A05.04195=C2=A0 =C2=A01.63823=C2=A0 -1.51377
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 3.= 78794=C2=A0 =C2=A02.7521=C2=A0 =C2=A0-0.62095
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A04.29241=C2=A0 =C2=A03.11862=C2=A0 -4.20665
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 2.= 71183=C2=A0 =C2=A03.73253=C2=A0 =C2=A02.08534
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A03.11466=C2=A0 =C2=A04.28697=C2=A0 =C2=A03.85789
=C2=A0N-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 1.50907=C2=A0 =C2=A04.64445=C2=A0 =C2=A04.83424
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A01.62638=C2=A0 =C2=A05.00548=C2=A0 =C2=A01.18906
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.= =C2=A0 =C2=A0 =C2=A0 =C2=A0 4.61368=C2=A0 =C2=A02.08534
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A00.=C2=A0 =C2=A0 =C2=A0 =C2=A0 5.29901=C2=A0 =C2=A03.85788
=C2=A0N-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0-1.50907=C2=A0 =C2=A04.64445=C2=A0 =C2=A04.83424
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -1.= 62638=C2=A0 =C2=A05.00548=C2=A0 =C2=A01.18906
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.= 71183=C2=A0 =C2=A03.73253=C2=A0 =C2=A02.08534
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -3.= 11466=C2=A0 =C2=A04.28697=C2=A0 =C2=A03.85789
=C2=A0N-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0-3.95075=C2=A0 =C2=A02.87039=C2=A0 =C2=A04.83423
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -4.= 2579=C2=A0 =C2=A0 3.09355=C2=A0 =C2=A01.18906
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-4.= 38785=C2=A0 =C2=A01.4257=C2=A0 =C2=A0 2.08534
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -5.= 03963=C2=A0 =C2=A01.63748=C2=A0 =C2=A03.85789
=C2=A0N-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0-4.88347=C2=A0 =C2=A00.=C2=A0 =C2=A0 =C2=A0 =C2=A0 4.83424
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -5.= 26308=C2=A0 =C2=A00.=C2=A0 =C2=A0 =C2=A0 =C2=A0 1.18907
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-4.= 38785=C2=A0 -1.4257=C2=A0 =C2=A0 2.08534
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -5.= 03963=C2=A0 -1.63748=C2=A0 =C2=A03.85789
=C2=A0N-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0-3.95075=C2=A0 -2.87039=C2=A0 =C2=A04.83423
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -4.= 2579=C2=A0 =C2=A0-3.09355=C2=A0 =C2=A01.18906
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.= 71183=C2=A0 -3.73253=C2=A0 =C2=A02.08534
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -3.= 11466=C2=A0 -4.28697=C2=A0 =C2=A03.85789
=C2=A0N-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0-1.50907=C2=A0 -4.64445=C2=A0 =C2=A04.83424
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -1.= 62638=C2=A0 -5.00548=C2=A0 =C2=A01.18906
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.= =C2=A0 =C2=A0 =C2=A0 =C2=A0-4.61368=C2=A0 =C2=A02.08534
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A00.=C2=A0 =C2=A0 =C2=A0 =C2=A0-5.29901=C2=A0 =C2=A03.85788
=C2=A0N-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 1.50907=C2=A0 -4.64445=C2=A0 =C2=A04.83424
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A01.62638=C2=A0 -5.00548=C2=A0 =C2=A01.18906
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 2.= 71183=C2=A0 -3.73253=C2=A0 =C2=A02.08534
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A03.11466=C2=A0 -4.28697=C2=A0 =C2=A03.85789
=C2=A0N-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 3.95075=C2=A0 -2.87039=C2=A0 =C2=A04.83423
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A04.2579=C2=A0 =C2=A0-3.09355=C2=A0 =C2=A01.18906
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 4.= 38785=C2=A0 -1.4257=C2=A0 =C2=A0 2.08534
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A05.03963=C2=A0 -1.63748=C2=A0 =C2=A03.85789
=C2=A0N-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 4.88347=C2=A0 =C2=A00.=C2=A0 =C2=A0 =C2=A0 =C2=A0 4.83424
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A05.26308=C2=A0 =C2=A00.=C2=A0 =C2=A0 =C2=A0 =C2=A0 1.18907
=C2=A0N-N3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 4.= 38785=C2=A0 =C2=A01.4257=C2=A0 =C2=A0 2.08534
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A05.03963=C2=A0 =C2=A01.63748=C2=A0 =C2=A03.85789
=C2=A0N-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 3.95075=C2=A0 =C2=A02.87039=C2=A0 =C2=A04.83423
=C2=A0Ga-=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A04.2579=C2=A0 =C2=A0 3.09355=C2=A0 =C2=A01.18906

=C2=A0Missing atomic parameters for atom=C2=A0 =C2=A0 =C2=A02 IAtTyp=3D=C2= =A0 =C2=A0 20000000
=C2=A0Missing atomic parameters.
=C2=A0Error termination via Lnk1e in C:\G09W\l101.exe at Sat Sep 16 06:23:3= 4 2017.
=C2=A0Job cpu time:=C2=A0 0 days=C2=A0 0 hours=C2=A0 0 minutes=C2=A0 1.0 se= conds.
=C2=A0File lengths (MBytes):=C2=A0 RWF=3D=C2=A0 =C2=A0 =C2=A0 5 Int=3D=C2= =A0 =C2=A0 =C2=A0 0 D2E=3D=C2=A0 =C2=A0 =C2=A0 0 Chk=3D=C2=A0 =C2=A0 =C2=A0= 1 Scr=3D=C2=A0 =C2=A0 =C2=A0 1
Noor Afifah



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