Rep:Mod:JLS-draft

Table 1. BH3 optimised with 3-21G Link to log file File type .log Calculation Type FOPT Calculation Method RB3LYP Basis Set 3-21G Final Energy/ a.u. -26.46226429 Gradient 0.00008851 Dipole Moment/ Debye 0.00 Point Group CS Calculation time/ sec 19.0

Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-1.672478D-07 Optimization completed. -- Stationary point found. ----------------------------  ! Optimized Parameters  !  ! (Angstroms and Degrees)  ! -------------------------- --------------------------  ! Name Definition Value Derivative Info.  ! --------------------------------------------------------------------------------  ! R1 R(1,2) 1.1948 -DE/DX = -0.0002  !  ! R2 R(1,3) 1.1947 -DE/DX = -0.0002  !  ! R3 R(1,4) 1.1944 -DE/DX = -0.0001  !  ! A1 A(2,1,3) 120.0157 -DE/DX = 0.0  !  ! A2 A(2,1,4) 119.986 -DE/DX = 0.0  !  ! A3 A(3,1,4) 119.9983 -DE/DX = 0.0  !  ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0  ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad optimised: bond length 1.19 120.0 should still have D3h symmetry upto about 3dp in the bond distances and 1dp in the angles! You can check this by using the inquiry button on selecting the bonds and angles.