Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.000719 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-1.673930D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1947 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.1948 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.1944 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0153 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9984 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9864 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad