[Jmol-commits] CVS: Jmol/samples/jaguar CH4_no_sym_ir.out,NONE,1.1 CH4_with_sym_ir.out,NONE,1.1

[Miguel <mic...@us...>]

Update of /cvsroot/jmol/Jmol/samples/jaguar
In directory sc8-pr-cvs1.sourceforge.net:/tmp/cvs-serv31809/samples/jaguar

Added Files:
	CH4_no_sym_ir.out CH4_with_sym_ir.out 
Log Message:
added jaguar files


--- NEW FILE: CH4_no_sym_ir.out ---
Job CH4_no_sym_ir started on huygens at Sun May 23 14:33:50 2004
  +--------------------------------------------------------------------+
  |  Jaguar version 4.0, release  20                                   |
  |                                                                    |
  |  Copyright 1991-2000 Schrodinger, Inc.                             |
  |  All Rights Reserved.                                              |
  |                                                                    |
  |  Use of this program should be acknowledged in publications as:    |
  |  Jaguar 4.0, Schrodinger, Inc., Portland, Oregon, 2000.            |
  +--------------------------------------------------------------------+
   
  start of program pre
  Job name: CH4_no_sym_ir
  Executables used: /usr/local/jaguar/v4.0/irix65-r10k
  Temporary files : /tmp/fielicke/CH4_no_sym_ir
  
  
  basis set:             6-31g**         
  net molecular charge:    0
[...4405 lines suppressed...]
    rotational symmetry number:    1
    zero point energy:     28.245 kcal/mol

     temp(K)   Cp (cal/mol K)   S (cal/mol K)   H (kcal/mol)   G (kcal/mol)
        0.00           7.9489          4.0399         0.0000         0.0000
      298.15           8.4357         49.4119         2.3914       -12.3408
  
  end of program freq
   
   
  start of program ch
  Moments from quantum mechanical wavefunction:
  Dipole Moments  (Debye)
     X=    -0.0001     Y=     0.0000     Z=     0.0001  Tot=     0.0001
  
  end of program ch
   
 Total cpu seconds     user:     619.600   user+sys:     748.081
  
Job CH4_no_sym_ir completed on huygens at Sun May 23 14:48:55 2004

--- NEW FILE: CH4_with_sym_ir.out ---
Job CH4_with_sym_ir started on huygens at Sun May 23 14:36:29 2004
  +--------------------------------------------------------------------+
  |  Jaguar version 4.0, release  20                                   |
  |                                                                    |
  |  Copyright 1991-2000 Schrodinger, Inc.                             |
  |  All Rights Reserved.                                              |
  |                                                                    |
  |  Use of this program should be acknowledged in publications as:    |
  |  Jaguar 4.0, Schrodinger, Inc., Portland, Oregon, 2000.            |
  +--------------------------------------------------------------------+
   
  start of program pre
  Job name: CH4_with_sym_ir
  Executables used: /usr/local/jaguar/v4.0/irix65-r10k
  Temporary files : /tmp/fielicke/CH4_with_sym_ir
  
  Input file comments:
    Geometry symmetrized to Td.
  
[...2171 lines suppressed...]
    rotational symmetry number:    4
    zero point energy:     28.228 kcal/mol

     temp(K)   Cp (cal/mol K)   S (cal/mol K)   H (kcal/mol)   G (kcal/mol)
        0.00           7.9489          1.2850         0.0000         0.0000
      298.15           8.4377         46.6575         2.3915       -11.5194
  
  end of program freq
   
   
  start of program ch
  Moments from quantum mechanical wavefunction:
  Dipole Moments  (Debye)
     X=     0.0000     Y=     0.0000     Z=     0.0000  Tot=     0.0000
  
  end of program ch
   
 Total cpu seconds     user:     254.860   user+sys:     311.854
  
Job CH4_with_sym_ir completed on huygens at Sun May 23 14:42:53 2004