Subject: A PROGRAM TO ANIMATE GAUSSIAN FREQS: ANSWER

From: "E. Lewars" <[email-masked]>
Date: Sun, 16 Nov 1997 18:17:36 -0500 (EST)

1997 Nov 16

Hello,  This is in response to a question about a program that will animate
Gaussian freq output.

   The Windows program MolWin will accept Cartesians, Gaussian freq jobs or PDB
and give attractive ball-and-stick pictures. The molecule can be rotated with a
mouse and the atom and bond sizes can be adjusted. The pictures can be sent to
WordPerfect and edited with bond lengths and angles, then printed for
publication-quality illustrations.  Unfortunately you can't _query_ Molwin for
geometry.

   FREQS:
   MolWin will also accept Gaussian 92 freq output, show the molecule, and let
you animate the vibrational frequencies. For G94, use the keyword requesting
the long form of freq output:  freq=(HPMode)

  MolWin was written by Dr Pavel Ganelin of the Catholic University of America,
[email-masked]       It should be obtainable from
  oak.oakland.edu/simtel/win3/chem/molwin23.zip
  If it isn't there, look in the CCL archives or post a query to CCL.
====
NOTE: the inconveniently big Gaussian output can be made much smaller with
an editor and still be read by MolWin; the essential parts are the Cartesian
coordinates and the "long form" of the freqs, as shown in the example below.
This speeds up MolWin's reading of the file (which also eats up maybe 20
times less space on your hard drive).

     E. Lewars
-----

     O=C=N-C=O radical, freqs, MP2/6-31G*     G92 1997  Oct 29

               Copyright (c) 1992, Gaussian, Inc.
                      All Rights Reserved.
  
 ----------------------------------------------
 # freq MP2/6-31G* scf=direct maxdisk=100000000
 ----------------------------------------------

 -------------------------------------------------
 Radical (mult = 2) O=C-N-C=O; input: MP2 geom, Cs
 -------------------------------------------------

 STOICHIOMETRY    C2NO2(2)
 FRAMEWORK GROUP  C1[X(C2NO2)]
 DEG. OF FREEDOM    9
 FULL POINT GROUP                 C1      NOP  1
 LARGEST ABELIAN SUBGROUP         C1      NOP  1
 LARGEST CONCISE ABELIAN SUBGROUP C1      NOP  1
                   Standard orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          6          -1.174440    -.367072     .000001
    2          7           -.015605     .421966     .000000
    3          6           1.164572     .050862     .000002
    4          8          -2.304558     .011849    -.000001
    5          8           2.325613    -.143912    -.000002
 ----------------------------------------------------------
 Rotational constants (GHZ):    112.9395192      2.4738711      2.4208440

 Full mass-weighted force constant matrix:
 Low frequencies ---  -13.6556    -.1619    -.0003     .0015     .0029    4.7354
 Low frequencies ---  120.4172  170.4701  535.5204
0Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
 Raman scattering activities (A**4/AMU), Raman depolarization ratios,
 reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
                           1         2         3         4         5
                          ?A        ?A        ?A        ?A        ?A
       Frequencies ---   120.4057  170.4700  535.5204  591.8592  620.1372
    Reduced masses ---    13.9540   14.5297   14.3216   12.6558   12.5723
   Force constants ---      .1192     .2488    2.4199    2.6120    2.8487
    IR Intensities ---     2.3268    2.9694    5.9691   20.2035   14.1247
  Raman Activities ---      .0000     .0000     .0000     .0000     .0000
   Depolarizations ---      .0000     .0000     .0000     .0000     .0000
 Coord Atom Element:
   1     1     6           .00000   -.26971   -.30050    .00000   -.13003
   2     1     6           .00000   -.14004    .44819    .00000   -.26110
   3     1     6           .65818    .00000    .00000    .11988    .00000
   1     2     7           .00000    .00026    .23642    .00000   -.07108
   2     2     7           .00000   -.65058    .00889    .00000   -.28206
   3     2     7           .36625    .00000    .00000    .31270    .00000
   1     3     6           .00000    .09881    .31110    .00000    .18291
   2     3     6           .00000   -.23159    .05483    .00000    .83428
   3     3     6           .10397    .00000    .00000   -.87904    .00000
   1     4     8           .00000   -.09710   -.57371    .00000    .00325
   2     4     8           .00000    .40135   -.29511    .00000    .11300
   3     4     8          -.55495    .00000    .00000   -.04104    .00000
   1     5     8           .00000    .22509    .35877    .00000    .01930
   2     5     8           .00000    .44702   -.09006    .00000   -.29610
   3     5     8          -.33747    .00000    .00000    .33683    .00000
                           6         7         8         9
                          ?A        ?A        ?A        ?A
       Frequencies ---   928.4373 1431.1212 1926.1061 2367.9502
    Reduced masses ---    13.0098   14.4817   13.3669   12.7576
   Force constants ---     6.6073   17.4752   29.2174   42.1469
    IR Intensities ---    86.7287   88.0603  833.9814  744.9082
  Raman Activities ---      .0000     .0000     .0000     .0000
   Depolarizations ---      .0000     .0000     .0000     .0000
 Coord Atom Element:
   1     1     6          -.35954    .14062   -.76457   -.09516
   2     1     6          -.66815    .19793    .24065    .06066
   3     1     6           .00000    .00000    .00000    .00000
   1     2     7           .00216   -.79373    .06901   -.32161
   2     2     7           .52839    .01082   -.00153    .04951
   3     2     7           .00000    .00000    .00000    .00000
   1     3     6           .12483   -.06339   -.11284    .84912
   2     3     6          -.12940   -.04048    .01577   -.15434
   3     3     6           .00000    .00000    .00000    .00000
   1     4     8          -.10391    .10564    .54936    .07336
   2     4     8           .15569   -.02097   -.18872   -.02558
   3     4     8           .00000    .00000    .00000    .00000
   1     5     8           .27811    .53131    .04850   -.35744
   2     5     8          -.01992   -.10663   -.00232    .05252
   3     5     8           .00000    .00000    .00000    .00000
0Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
 Raman scattering activities (A**4/AMU), Raman depolarization ratios,
 reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
                     1                      2                      3
                    ?A                     ?A                     ?A
 Frequencies --   120.4057               170.4700               535.5204

 THIS MOLECULE IS AN ASYMMETRIC TOP.
 ROTATIONAL SYMMETRY NUMBER  1.
 ROTATIONAL TEMPERATURES (KELVIN)      5.42021      .11873      .11618
 ROTATIONAL CONSTANTS (GHZ)          112.93952     2.47387     2.42084
 ZERO-POINT VIBRATIONAL ENERGY      51989.8 (JOULES/MOL) 
                                   12.42585 (KCAL/MOL)
                                   .0198018 (HARTREE/PARTICLE)

0Berny optimization.
0No z-matrix variables hence no action by Optmz.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1\1\UNIVERSITY OF TORONTO CHEMISTRY DEPARTMENT-ALCHEMY\FREQ\UMP2-FC\6-31G(D)\C2N
1O2(2)\ELEWARS\29-Oct-1997\0\\# FREQ MP2/6-31G* SCF=DIRECT MAXDISK=100000000\\Ra
dical (mult = 2) O=C-N-C=O; input: MP2 geom, Cs\\0,2\C,0,-0.01192,-1.17592,-0.36
21\N,0,0.01389,-0.01389,0.4218\C,0,0.00152,1.16477,0.04611\O,0,0.0007,-2.30449,0
 .0212\O,0,-0.00505,2.32501,-0.15327\\Version=HP-PARisc-HPUX-G92RevC.3\HF=-279.85
86329\MP2=-280.6037662\PUHF=-279.862544\PMP2-0=-280.6066228\S2=0.772\S2-1=0.76\S
2A=0.75\RMSD=5.145e-09\RMSF=1.253e-04\Dipole=-0.0045844,0.4907865,-0.1392956\Dip

 WHEN HAVING A MEETING OF THE MINDS,
 MAKE SURE YOU HAVE THE EQUIPMENT FOR IT.
 Job cpu time:  0 days  3 hours 56 minutes 41.5 seconds.
 File lengths (MBytes):  RWF=  647 Int=    0 D2E=    0 Chk=    1 Scr=    0
0Normal termination of Gaussian 92.