1. File "Fig2.tar.gz" contains data for Figure 2. 

1.1 File Fig2.eps - Figure 2 in postscript format.
1.2 File Fig2.fig - Figure 2 in Matlab format.
1.3 File Diss_time - data for Figure 2
Column 1 - time band (in fs)
Column 2 - statistical weight of trajectories dissociated within this time band.


2. File "Fig3.tar.gz" contains data for Figure 3. 

2.1 File Fig3.eps - Figure 3 in postscript format.
2.2 File Fig3.fig - Figure 3 in Matlab format.
2.3 TKER_ex - experimental TKER spectrum of pyrrole (see paper for the details)
2.4 TKER_comp - calculated TKER spectrum of pyrrole: 
Column 1 - energy in cm-1
Column 2 - TKER spectrum  


3. File "Fig4.tar.gz" contains data for Figure 4. 

3.1 File Fig4.eps - Figure 4 in postscript format.
3.2 File Fig4.fig - Figure 4 in Matlab format.
3.3 Files Fig4A and Fig4B - appropriate velocity components in A/fs for left and right parts of Figure 4 respectively


4. File "Fig5.tar.gz"  contains data for Figure 5.

4.1 Files Fig_5A.eps and Fig_5B.eps - left and right parts of Figure 5 in postscript format.
4.2 Files Fig_5A.fig and Fig_5B.fig - left and right parts of Figure 5 in Matlab format.
4.3 File VMI_data - VMI data 
Column 1 - Velocity - x
Column 2 - Velocity - y
Column 3 - Intensity


5. File "Fig6.tar.gz"  contains parts of Figure 6 in  Enhanced Metafile and Matlab formats.


6. Files "traj_20.tar.gz" - "traj_29.tar.gz" contain trajectory data for 1000 initial geometries randomly generated from Wigner distribution.
Each file contains data for 100 initial geometries.

Directories pyrrol_k_2000 - pyrrol_k_2999 correspond to the above random geometries. 
They contain subdirectories tp1 and tp2. 
When only tp1 subdirectory is present - continuation of calculations.
When  both tp1 and tp2 subdirectories are present - branching at a cloning point: each of  subdirectories contains one branch.
All trajectory data (including initial geometries) are written in files "Trajectory", which are ascii files with obvious format.


7. File "pyrol_k_2000.com" 

Input file for MOLPRO. 
This file is the same for all calculations, as a geometry is defined by a separate file.