Item Value Threshold Converged? Maximum Force 0.000015 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000046 0.000060 YES RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-3.040208D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8164 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8164 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(6,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0102 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0102 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9284 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0102 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9284 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9284 -DE/DX = 0.0 ! ! A7 A(7,5,8) 109.0102 -DE/DX = 0.0 ! ! A8 A(7,5,9) 109.0102 -DE/DX = 0.0 ! ! A9 A(7,5,17) 109.9284 -DE/DX = 0.0 ! ! A10 A(8,5,9) 109.0102 -DE/DX = 0.0 ! ! A11 A(8,5,17) 109.9284 -DE/DX = 0.0 ! ! A12 A(9,5,17) 109.9284 -DE/DX = 0.0 ! ! A13 A(10,6,11) 109.0102 -DE/DX = 0.0 ! ! A14 A(10,6,12) 109.0102 -DE/DX = 0.0 ! ! A15 A(10,6,17) 109.9284 -DE/DX = 0.0 ! ! A16 A(11,6,12) 109.0102 -DE/DX = 0.0 ! ! A17 A(11,6,17) 109.9284 -DE/DX = 0.0 ! ! A18 A(12,6,17) 109.9284 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0102 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0102 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9284 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0102 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9284 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9284 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,6) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,6) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(6,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,6) 60.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,6) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,6) -60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 180.0 -DE/DX = 0.0 ! ! D10 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D11 D(7,5,17,6) -60.0 -DE/DX = 0.0 ! ! D12 D(7,5,17,13) 60.0 -DE/DX = 0.0 ! ! D13 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D14 D(8,5,17,6) 60.0 -DE/DX = 0.0 ! ! D15 D(8,5,17,13) 180.0 -DE/DX = 0.0 ! ! D16 D(9,5,17,1) 60.0 -DE/DX = 0.0 ! ! D17 D(9,5,17,6) 180.0 -DE/DX = 0.0 ! ! D18 D(9,5,17,13) -60.0 -DE/DX = 0.0 ! ! D19 D(10,6,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,6,17,5) -60.0 -DE/DX = 0.0 ! ! D21 D(10,6,17,13) 180.0 -DE/DX = 0.0 ! ! D22 D(11,6,17,1) 180.0 -DE/DX = 0.0 ! ! D23 D(11,6,17,5) 60.0 -DE/DX = 0.0 ! ! D24 D(11,6,17,13) -60.0 -DE/DX = 0.0 ! ! D25 D(12,6,17,1) -60.0 -DE/DX = 0.0 ! ! D26 D(12,6,17,5) 180.0 -DE/DX = 0.0 ! ! D27 D(12,6,17,13) 60.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 180.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,6) 60.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,6) 180.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 180.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad