input.dat

Restart at: 0
(0 - beginning, 0.5 - restart TS search,  1 - restart level1,
 2 - restart 1D,  3 - restart MD,         4 - restart HL,    
 5 - restart IRC, 6 - retart Symm,        7 - restart kTP,    
 8 - just parse)

============
Manual species input
============
Reactant list (SMILES): C_m1
#Reactant list (SMILES): OO_m1
Product  list (SMILES): 
Reaction type:  
Reactant well (true or findgeom): True
Product  well (true or findgeom): True
==============
Geometry options 
===============
Use input xyz: False
            (True  - qtc provides nicely  printed optimized  geometry,  
             False - make openbabel xyz from smiles
             prog/method/basis - use xyz stored in directory (recommended)
             logfilename.log - makes torsscan parse out xyz)
Use xyz as (start-starting geometry, 0-level0 geometry): start

==============
Node options   
==============
Run on node (0 if on login OR ssh-ed on node, d to debug): b434
Gaussian: soft add +g09-e.01
No. of cores high: 16
No. of cores  low: 10
Memory high: 500
Memory  low: 500

================
EStoKTP options
================
Level0 options: internal, loose, maxcyc=40
Level1 options: internal, maxcyc=40
Calculate no. MC points (A,B,C,D): 3,1,3,100
No. MC  sampling points: 5
Scan interval (degrees): 360
No. of steps on the PES: 12
Adiabatic scan: False
Multidim scan (0, 1, 2, 3D, or auto): 2
Select reac1 angles: 3, 2
Select prod1 angles: 1, 4
Extra estoktp.dat lines: 
------------------------------------------------ 
   Module      :    Program    :      Theory
------------------------------------------------
Opt            :      g09      : b3lyp/6-31g* 
Opt_1          :      g09      : m062x/6-311+g(d,p)
1dTau          :      g09      : m062x/6-311+g(d,p)
MdTau          :               :
Anharm         :               :
HL             :      molpro   : molpro_template.txt
Symm           :               :
Irc            :               :
------------------------------------------------

=============
THERMO options
=============
Perform all thermochemistry? (default true): false
Precomputed heat of formation (hf0kreac1, hf0kreac2, hf0kTS1, ... in kcal): false
Anharmonic (0 for level0 theory, 1 for level1 theory, false for off): false
Overwrite anharmonic: false
Basis for heat of formation: auto 
Parse all: False