From owner-chemistry@ccl.net Wed Mar 21 22:53:00 2007 From: "neeraj misra misraneeraj]^[gmail.com" To: CCL Subject: CCL: vibrational spectra Message-Id: <-33870-070321225141-15103-sv9uuLmQtSBes8RvkxI0MA]|[server.ccl.net> X-Original-From: "neeraj misra" Date: Wed, 21 Mar 2007 22:51:38 -0400 Sent to CCL by: "neeraj misra" [misraneeraj%x%gmail.com] I have been trying to calculate the vibrational spectra of a 90 atom molecule by semi empirical PM3 but no success so far .The structure gets optimized but fails to run for the frequency calculations.Please can anyone help me in this.I am attaching the input file of the molecule. 90 Sb 1.05300 7.25300 1.82800 O 0.35200 5.48400 0.83900 O -0.53400 6.88100 -0.65400 O -1.16600 4.93500 -2.33900 O 1.62800 8.87000 3.04200 O 0.86700 10.24900 1.46600 O 1.98300 12.35200 2.77000 C 2.35700 7.63000 0.22500 C 2.01900 8.43400 -0.85500 C 2.87200 8.48700 -1.94300 C 4.05000 7.76000 -1.94500 C 4.38200 6.98100 -0.85900 C 3.53400 6.90200 0.22100 C -0.96200 7.60000 2.34700 C -1.83900 8.33600 1.56800 C -3.17800 8.34700 1.91000 C -3.63500 7.65500 3.01700 C -2.74900 6.96600 3.81800 C -1.41200 6.93300 3.48700 C 2.10200 5.99100 3.15400 C 2.23800 4.63600 2.85400 C 3.05600 3.83600 3.63500 C 3.73600 4.35700 4.70400 C 3.60200 5.69600 5.00500 C 2.78800 6.51600 4.24200 C -0.32200 5.74500 -0.24100 C -0.88900 4.52700 -0.99200 C 0.20300 3.45600 -1.06300 C 0.16300 2.32000 -0.27100 C 1.21800 1.40200 -0.32800 C 2.28700 1.61900 -1.14700 C 2.33700 2.75900 -1.91700 C 1.29500 3.66700 -1.87600 C -2.18600 4.06900 -0.33400 C -2.94000 3.09700 -0.99400 C -4.18800 2.73100 -0.51900 C -4.69600 3.32800 0.61900 C -3.95100 4.25300 1.29800 C -2.71100 4.62900 0.81900 C 1.33400 10.05700 2.57400 C 1.57600 11.23200 3.55200 C 2.71200 10.91700 4.51300 C 3.95100 10.54700 3.98200 C 5.00400 10.22200 4.81400 C 4.84000 10.25700 6.18800 C 3.63000 10.63500 6.72600 C 2.57000 10.97100 5.89000 C 0.25800 11.49900 4.28600 C -0.47700 10.45400 4.82400 C -1.62300 10.70100 5.56000 C -2.05600 11.99200 5.75400 C -1.33700 13.03800 5.22400 C -0.18200 12.79700 4.49300 H -1.70400 5.55500 -2.33300 H 1.38800 12.54600 2.24000 H 1.23200 8.93000 -0.84700 H 2.65400 9.01300 -2.67900 H 4.61800 7.79900 -2.68000 H 5.18300 6.50700 -0.85600 H 3.75100 6.36100 0.94500 H -1.53400 8.81300 0.83000 H -3.78000 8.82800 1.38800 H -4.54300 7.65400 3.22100 H -3.05300 6.52600 4.57800 H -0.81000 6.46700 4.02200 H 1.78000 4.26900 2.13200 H 3.14400 2.93200 3.43100 H 4.28500 3.81400 5.22200 H 4.06300 6.05200 5.72900 H 2.70100 7.41600 4.45800 H -0.56100 2.16900 0.29500 H 1.19000 0.63700 0.19800 H 2.98000 1.00000 -1.18500 H 3.07000 2.91800 -2.46700 H 1.33100 4.43200 -2.40400 H -2.60000 2.69200 -1.75900 H -4.68300 2.08300 -0.96700 H -5.54500 3.10000 0.92300 H -4.28000 4.62800 2.08300 H -2.21900 5.27100 1.28000 H 4.06700 10.51900 3.05900 H 5.82400 9.97900 4.45000 H 5.54700 10.02500 6.74600 H 3.52200 10.66600 7.65000 H 1.75900 11.23600 6.25800 H -0.19800 9.57900 4.68900 H -2.10100 9.99300 5.92300 H -2.83100 12.15600 6.24000 H -1.62700 13.91300 5.35700 H 0.29900 13.51100 4.14100