Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000009 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-2.270159D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8226 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0916 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8226 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0914 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(6,13) 1.8226 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4336 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0964 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2526 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0964 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2526 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.5595 -DE/DX = 0.0 ! ! A7 A(7,5,8) 111.0964 -DE/DX = 0.0 ! ! A8 A(7,5,9) 109.4336 -DE/DX = 0.0 ! ! A9 A(7,5,13) 107.2526 -DE/DX = 0.0 ! ! A10 A(8,5,9) 111.0964 -DE/DX = 0.0 ! ! A11 A(8,5,13) 110.5595 -DE/DX = 0.0 ! ! A12 A(9,5,13) 107.2526 -DE/DX = 0.0 ! ! A13 A(10,6,11) 111.0964 -DE/DX = 0.0 ! ! A14 A(10,6,12) 111.0964 -DE/DX = 0.0 ! ! A15 A(10,6,13) 110.5595 -DE/DX = 0.0 ! ! A16 A(11,6,12) 109.4336 -DE/DX = 0.0 ! ! A17 A(11,6,13) 107.2526 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.2526 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7429 -DE/DX = 0.0 ! ! A20 A(1,13,6) 102.7429 -DE/DX = 0.0 ! ! A21 A(5,13,6) 102.7429 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 174.4858 -DE/DX = 0.0 ! ! D2 D(2,1,13,6) 68.0465 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -68.0465 -DE/DX = 0.0 ! ! D4 D(3,1,13,6) -174.4858 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) 53.2197 -DE/DX = 0.0 ! ! D6 D(4,1,13,6) -53.2197 -DE/DX = 0.0 ! ! D7 D(7,5,13,1) -174.4858 -DE/DX = 0.0 ! ! D8 D(7,5,13,6) -68.0465 -DE/DX = 0.0 ! ! D9 D(8,5,13,1) -53.2197 -DE/DX = 0.0 ! ! D10 D(8,5,13,6) 53.2197 -DE/DX = 0.0 ! ! D11 D(9,5,13,1) 68.0465 -DE/DX = 0.0 ! ! D12 D(9,5,13,6) 174.4858 -DE/DX = 0.0 ! ! D13 D(10,6,13,1) 53.2197 -DE/DX = 0.0 ! ! D14 D(10,6,13,5) -53.2197 -DE/DX = 0.0 ! ! D15 D(11,6,13,1) 174.4858 -DE/DX = 0.0 ! ! D16 D(11,6,13,5) 68.0465 -DE/DX = 0.0 ! ! D17 D(12,6,13,1) -68.0465 -DE/DX = 0.0 ! ! D18 D(12,6,13,5) -174.4858 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad