From owner-chemistry*- at -*ccl.net Fri Sep 15 22:11:00 2017 From: "Noor Afifah noorafifah/./students.unnes.ac.id" To: CCL Subject: CCL:G: error: Missing atomic parameters Message-Id: <-53003-170915194225-26402-U1QNPVXEjeDITiM2wRvXCg[A]server.ccl.net> X-Original-From: "Noor Afifah" Date: Fri, 15 Sep 2017 19:42:18 -0400 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