Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000024 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-4.162135D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(1,3) 1.09 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5043 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0907 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0908 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5038 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0942 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0929 -DE/DX = 0.0 ! ! R11 R(6,16) 1.5528 -DE/DX = 0.0 ! ! R12 R(6,17) 1.3736 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0901 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5092 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.8722 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.5898 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.675 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.7097 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.8942 -DE/DX = 0.0 ! ! A6 A(4,1,16) 109.0658 -DE/DX = 0.0 ! ! A7 A(7,5,8) 110.0894 -DE/DX = 0.0 ! ! A8 A(7,5,9) 109.6952 -DE/DX = 0.0 ! ! A9 A(7,5,16) 109.1282 -DE/DX = 0.0 ! ! A10 A(8,5,9) 109.765 -DE/DX = 0.0 ! ! A11 A(8,5,16) 109.2709 -DE/DX = 0.0 ! ! A12 A(9,5,16) 108.8689 -DE/DX = 0.0 ! ! A13 A(10,6,11) 110.3258 -DE/DX = 0.0 ! ! A14 A(10,6,16) 105.9644 -DE/DX = 0.0 ! ! A15 A(10,6,17) 114.6593 -DE/DX = 0.0 ! ! A16 A(11,6,16) 104.9895 -DE/DX = 0.0 ! ! A17 A(11,6,17) 109.8581 -DE/DX = 0.0 ! ! A18 A(16,6,17) 110.5485 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.0299 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.0443 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.7859 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.7399 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.7187 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.4716 -DE/DX = 0.0 ! ! A25 A(1,16,5) 110.133 -DE/DX = 0.0 ! ! A26 A(1,16,6) 109.7864 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.5997 -DE/DX = 0.0 ! ! A28 A(5,16,6) 108.4153 -DE/DX = 0.0 ! ! A29 A(5,16,12) 110.1372 -DE/DX = 0.0 ! ! A30 A(6,16,12) 108.7424 -DE/DX = 0.0 ! ! A31 A(6,17,18) 111.4425 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 179.8063 -DE/DX = 0.0 ! ! D2 D(2,1,16,6) 60.5014 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -58.8772 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -60.5283 -DE/DX = 0.0 ! ! D5 D(3,1,16,6) -179.8333 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 60.7882 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 59.1704 -DE/DX = 0.0 ! ! D8 D(4,1,16,6) -60.1345 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) -179.5131 -DE/DX = 0.0 ! ! D10 D(7,5,16,1) -178.1826 -DE/DX = 0.0 ! ! D11 D(7,5,16,6) -58.0459 -DE/DX = 0.0 ! ! D12 D(7,5,16,12) 60.8222 -DE/DX = 0.0 ! ! D13 D(8,5,16,1) -57.7583 -DE/DX = 0.0 ! ! D14 D(8,5,16,6) 62.3785 -DE/DX = 0.0 ! ! D15 D(8,5,16,12) -178.7535 -DE/DX = 0.0 ! ! D16 D(9,5,16,1) 62.1143 -DE/DX = 0.0 ! ! D17 D(9,5,16,6) -177.749 -DE/DX = 0.0 ! ! D18 D(9,5,16,12) -58.881 -DE/DX = 0.0 ! ! D19 D(10,6,16,1) 63.7902 -DE/DX = 0.0 ! ! D20 D(10,6,16,5) -56.5624 -DE/DX = 0.0 ! ! D21 D(10,6,16,12) -176.3074 -DE/DX = 0.0 ! ! D22 D(11,6,16,1) -179.4266 -DE/DX = 0.0 ! ! D23 D(11,6,16,5) 60.2208 -DE/DX = 0.0 ! ! D24 D(11,6,16,12) -59.5242 -DE/DX = 0.0 ! ! D25 D(17,6,16,1) -61.0074 -DE/DX = 0.0 ! ! D26 D(17,6,16,5) 178.64 -DE/DX = 0.0 ! ! D27 D(17,6,16,12) 58.895 -DE/DX = 0.0 ! ! D28 D(10,6,17,18) -15.7856 -DE/DX = 0.0 ! ! D29 D(11,6,17,18) -140.6884 -DE/DX = 0.0 ! ! D30 D(16,6,17,18) 103.9034 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) -176.6385 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) -55.3246 -DE/DX = 0.0 ! ! D33 D(13,12,16,6) 63.3432 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) -56.8205 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) 64.4935 -DE/DX = 0.0 ! ! D36 D(14,12,16,6) -176.8388 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) 63.6704 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) -175.0156 -DE/DX = 0.0 ! ! D39 D(15,12,16,6) -56.3479 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad