CCL:G: Macro or something for Gaussian 03

 Sent to CCL by: "Vasile Chis" [vasile.chis[*]phys.ubbcluj.ro]
 Dear Serdar,
 You can find such a program at:  www.phys.ubbcluj.ro/~vasile.chis/group
 It is written in Python and runs under Linux or Windows. In the last case
 you need to have Python installed on your computer.
 The program will extract the symmetry, wavenumbers, IR intensities and Raman
 activities, as well as the redundant internal coordinates contributing to
 each normal mode. In order to have the contribution to normal modes you need
 to include Freq(intmodes) in the route section of your job.
 When running the program you will be prompted for a scaling factor, the
 exciting laser wavenumber and a threshold for the contribution of internal
 coordinates to normal modes. This threshold will be subsequently reduced
 until at least one redundant coordinate is printed. Thus, the output file
 you will contain both the unscaled and scaled wavenumbers, Raman activities
 and intensities.
 Raman intensities are obtained according to:
 [1] P.L. Polavaru, J. Phys. Chem. 94 (1990) 8106.
 [2] V. Krishnakumar, G. Keresztury, T. Sundius, R. Ramasamy, J. Mol. Struct.
 702 (2004) 9.
 [3] S.D. Williams, T.J. Johnson, T.P. Gibbons, C.L. Kitchens, Theor. Chem.
 Acc. 117 (2007) 283.
 A non-uniform scaling is performed according to Scott and Radom:
 A.P. Scott, L. Radom, J. Phys. Chem. 100 (1996) 16502.
 Run the program using the following commands:
 Windows: python vibrational_modes.py gaussian_log_file
 Linux : vibrational_modes.py  gaussian_log_file
 The output will be written in a text file that, subsequently, can be
 imported in a spreadsheet.
 An example of output is given bellow:
 #  Nr 	  Sym    	       Freq[cm-1]        Freq_scaled[cm-1]
 IR_int   	         Raman_Act       Raman_Int   internal coordinates
 description (>   80 %)
   95 	     A 	           1604.6052  	     1546.8394
 942.8991 	             15.4054  	        1.3349 	 (C6-C13)[5.9%]
 (C8-C15)[5.9%]
   96 	     A 	           1648.8879  	     1589.5279
 59.3426 	             97.4519  	        8.1193 	 (C20-O31)[7.3%]
 (C23-O32)[7.3%]
   97 	     A 	           1651.8142  	     1592.3489
 401.4215 	            191.6471         15.9263 	 (C20-O31)[9.1%]
 (C23-O32)[9.1%]
   99 	     A 	           1789.4568  	     1725.0364
 380.4338 	             95.9056  	        7.0859 	 (C17-O28)[20.8%]
  100 	     A 	           3212.3860  	     3096.7401
 0.5753 	              0.1183  	        0.0032 	 (C8-H35)[38.4%]
 (C6-H34)[37.7%]
  101 	     A 	           3212.8063  	     3097.1453
 5.3733 	             63.3501  	        1.7295 	 (C6-H34)[38.3%]
 (C8-H35)[37.6%]
  102 	     A 	           3757.3178  	     3622.0544
 96.2644 	             86.7792  	        1.7111 	 (O29-H36)[83.0%]
 Please do not hesitate to contact me for any question you may have.
 Hope it helps!
 Yours,
 Vasile
 ===========================
 Prof.dr. Vasile Chis
 Babes-Bolyai University
 Faculty of Physics
 Kogalniceanu 1
 400084 Cluj-Napoca
 Romania
 Tel: +40264405300 ext. 5153
 Fax: +40264591906
 Email: vasile.chis[a]phys.ubbcluj.ro
 ===========================
 -----Original Message-----
 > From: owner-chemistry+vchis==phys.ubbcluj.ro[a]ccl.net
 [mailto:owner-chemistry+vchis==phys.ubbcluj.ro[a]ccl.net] On Behalf Of
 Serdar
 Badoglu sbadoglu##gazi.edu.tr
 Sent: Wednesday, October 19, 2011 9:56 PM
 To: Chis, Vasile
 Subject: CCL:G: Macro or something for Gaussian 03
 Sent to CCL by: "Serdar  Badoglu" [sbadoglu-$-gazi.edu.tr] Hi CCL'ers,
 Do any of you have / know an excel macro / a little program to extract
 calculated frequencies, infrared intensities, and Raman activities from
 Gaussian log file? I don't need the complete spectrum generated, I only need
 the mentioned data of vibrational modes. I'm really tired of switching
 between windows and reading and typing the data into spreadsheets.
 Regards.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt