Rep:AM4463LogFiles

Log Files Link-Dump

The .log files below have been organised in the order mentioned in the main wiki.

Cope Rearrangement

Conformations of 1,5-hexadiene

• Anti 1 Conformer
  
• Gauche 2 Conformer
  
• Co-planar Conformer
  
• Gauche 3 Conformer (HF/3-21G)
  
• Gauche 3 Conformer (B3LYP/6-31G*)
  
• Anti 2 Conformer (HF/3-21G)
  
• Anti 2 Conformer (B3LYP/6-31G*)
  
• Anti 2 Conformer (B3LYP/6-31G* Frequency)
  

Chair and Boat Transition Structures

• Allyl Fragment
  
• Chair TS (Berny, HF/3-21G)
  
• Chair TS (Frozen Coordinate, HF/3-21G) Part 1
  
• Chair TS (Frozen Coordinate, HF/3-21G) Part 2
  
• Incorrect Boat TS (QST2, HF/3-21G)
  
• Boat TS (QST2, HF/3-21G) after Altered Geometry
  
• IRC for Chair TS (Berny, HF/3-21G)
  
• Optimisation to minimum of last structure in Chair IRC (HF/3-21G)
  
• IRC for Boat TS (HF/3-21G, 50 steps) - Insufficient
  
• IRC for Boat TS (HF/3-21G, 100 steps)
  
• Optimisation to minimum of last structure in Boat IRC (HF/3-21G)
  
• Anti 2 Conformation (HF/3-21G Frequency)
  
• Chair TS (Berny, B3LYP/6-31G*)
  
• Boat TS (Berny, B3LYP/6-31G*)
  

Diels-Alder Cycloaddition

Ethylene + Butadiene Cycloaddition

• Ethylene (AM1)
  
• cis-Butadiene (AM1)
  
• Ethylene + Butadiene Cycloaddition TS (Berny, AM1) - Failed (Distance too long)
  
• Ethylene + Butadiene Cycloaddition TS (Berny, AM1)
  
• Ethylene + Butadiene Cycloaddition IRC from Berny method (AM1, both directions, 100 steps)
  
• Optimisation to minimum of last structure in IRC (from Berny, AM1) - imaginary frequency obtained
  
• Cyclohexene (AM1)
  
• Ethylene + Butadiene Cycloaddition TS (QST2, AM1)
  
• Ethylene + Butadiene Cycloaddition IRC from QST2 (AM1, both directions, 100 steps)
  
• Optimisation to minimum of last structure in IRC (from QST2, AM1) - imaginary frequency obtained
  
• Optimisation to minimum of last structure in IRC (from QST2, AM1) - force constant calculated once
  

Maleic Anhydride + Cyclohexa-1,3-diene Cycloaddition

• Maleic Anhydride (AM1)
  
• Cyclohexadiene (AM1)
  
• Exo-Adduct Product (AM1)
  
• Exo-Adduct Product Frequency (AM1)
  
• Exo Transition State (QST2, AM1)
  
• Exo Transition State IRC (AM1)
  
• Failed Exo Transition State (Berny, AM1)
  
• Exo Transition State (Berny, AM1)
  
• Endo-Adduct Product (AM1)
  
• Endo-Adduct Product Frequency (AM1)
  
• Endo Transition State (QST2, AM1)
  
• Endo Transition State IRC (AM1)
  
• Maleic Anhydride Frequency (AM1)
  
• Cyclohexadiene Frequency (AM1)