Rep:Mod:felicitychiang1029
exo dimer 1
Calculation started Note: All parameters used are finalized (Quality = 4).
Iteration 62: Minimization terminated normally because the gradient norm is less than the minimum gradient norm Stretch: 1.2494 Bend: 20.8389 Stretch-Bend: -0.8348 Torsion: 9.5110 Non-1,4 VDW: -1.5250 1,4 VDW: 4.3155 Dipole/Dipole: 0.4464
Total: 34.0014 Calculation completed
2 Endo dimer
Calculation started
Note: All parameters used are finalized (Quality = 4).
Iteration 107: Minimization terminated normally because the gradient norm is less than the minimum gradient norm Stretch: 1.2868 Bend: 20.5746 Stretch-Bend: -0.8374 Torsion: 7.6707 Non-1,4 VDW: -1.4186 1,4 VDW: 4.2302 Dipole/Dipole: 0.3779
Total: 31.8843 Calculation completed
3 dihydro derivatives
Calculation started Note: All parameters used are finalized (Quality = 4).
Iteration 57: Minimization terminated normally because the gradient norm is less than the minimum gradient norm Stretch: 1.2464 Bend: 19.0416 Stretch-Bend: -0.8301 Torsion: 11.1903 Non-1,4 VDW: -1.6346 1,4 VDW: 5.7950 Dipole/Dipole: 0.1623
Total: 34.9709 Calculation completed
4 dihydro derivatives
Calculation started Note: All parameters used are finalized (Quality = 4).
Iteration 51: Minimization terminated normally because the gradient norm is less than the minimum gradient norm Stretch: 1.1378 Bend: 13.0223 Stretch-Bend: -0.5655 Torsion: 12.4202 Non-1,4 VDW: -1.3342 1,4 VDW: 4.4324 Dipole/Dipole: 0.1410
Total: 29.2539 Calculation completed