============ SYMMOL A PROGRAM FOR THE SYMMETRIZATION OF GROUPS OF ATOMS By Tullio Pilati and Alessandra Forni Version November 4th 2002 =================================================== INDWGH=1 ===> WEIGHTS AS ATOMIC MASS INDTOL=1 ===> TOLERANCE=CONSTANT CONSTANTS OF TOLERANCE= 0.100 0.100 CELL 1.00000 1.00000 1.00000 90.000 90.000 90.000 1.00000 ATOM GROUP INPUT COORDINATES AND THEIR S.U. C1 1 0.77100 0.77100 0.77100 0.00000 0.00000 0.00000 C2 1 0.77000 0.77000 -0.77000 0.00000 0.00000 0.00000 C3 1 0.77000 -0.77000 0.77000 0.00000 0.00000 0.00000 C4 1 0.77000 -0.77000 -0.77000 0.00000 0.00000 0.00000 C5 1 -0.77000 0.77000 0.77000 0.00000 0.00000 0.00000 C6 1 -0.77000 0.77000 -0.77000 0.00000 0.00000 0.00000 C7 1 -0.77000 -0.77000 0.77000 0.00000 0.00000 0.00000 C8 1 -0.77100 -0.77100 -0.77100 0.00000 0.00000 0.00000 SYMMETRIZATION OF GROUP NR. 1 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE 114.05 114.05 113.94 3 ORTHOGONALIZATION MATRIX 0.999998 0.001297 0.001297 0.001297 0.000001 -0.999999 -0.001297 0.999999 -0.000001 ATOM ORTHOGONAL COORDINATES VECTORS TO MAKE SYMMETRICAL THE GROUP C1 0.77300 -0.77000 0.77000 -0.00275 -0.00025 0.00025 C2 0.77000 0.77100 0.76900 0.00025 -0.00075 0.00125 C3 0.77000 -0.76900 -0.77100 0.00025 -0.00125 0.00075 C4 0.76800 0.77100 -0.77100 0.00225 -0.00075 0.00075 C5 -0.76800 -0.77100 0.77100 -0.00225 0.00075 -0.00075 C6 -0.77000 0.76900 0.77100 -0.00025 0.00125 -0.00075 C7 -0.77000 -0.77100 -0.76900 -0.00025 0.00075 -0.00125 C8 -0.77300 0.77000 -0.77000 0.00275 0.00025 -0.00025 SYMMETRIZED ORTHOGONAL COORDINATES ATOMIC R.M.S. C1 1 0.77025 -0.77025 0.77025 0.00123 0.00123 0.00123 * C2 1 0.77025 0.77025 0.77025 0.00123 0.00123 0.00123 C3 1 0.77025 -0.77025 -0.77025 0.00123 0.00123 0.00123 C4 1 0.77025 0.77025 -0.77025 0.00123 0.00123 0.00123 C5 1 -0.77025 -0.77025 0.77025 0.00123 0.00123 0.00123 C6 1 -0.77025 0.77025 0.77025 0.00123 0.00123 0.00123 C7 1 -0.77025 -0.77025 -0.77025 0.00123 0.00123 0.00123 C8 1 -0.77025 0.77025 -0.77025 0.00123 0.00123 0.00123 * Atom defining the asymmetric unit for the found symmetry group. AVERAGE DIFFERENCE ON X,Y,Z,D 0.00137 0.00075 0.00075 0.00205 MAXIMUM DIFFERENCE ON X,Y,Z,D 0.00275 0.00125 0.00125 0.00277 DUE TO THE ATOMS C1 C3 C7 C1 Bond lengths and bond angles after symmetrization C1 -C2 1.5405 C1 -C3 1.5405 C1 -C5 1.5405 C2 -C1 -C3 90.000 C2 -C1 -C5 90.000 C3 -C1 -C5 90.000 Schoenflies symbol = Oh CSM = 0.0005 Molecular RMS = 0.0021 CSM,see: Zabrodsky et al. (1993) JACS, 115, 8278-8298 Symmetry element its CSM and Max.Diff. Symmetry element its CSM and Max.Diff. 1) [E ] x,y,z 0.0000 0.0000 2) [C3 ] y,z,x 0.0002 0.0017 3) [C2 ] -x,-y,z 0.0002 0.0017 4) [C4 ] x,z,-y 0.0005 0.0028 5) [C2 ] x,-y,-z 0.0004 0.0026 6) [C2 ] -x,y,-z 0.0002 0.0017 7) [Cs ] x,y,-z 0.0002 0.0017 8) [Ci ] -x,-y,-z 0.0000 0.0000 9) [C3 ] z,x,y 0.0002 0.0017 10) [C3 ] -y,z,-x 0.0002 0.0017 11) [C2 ] z,-y,x 0.0003 0.0021 12) [C3 ] -y,-z,x 0.0004 0.0024 13) [C3 ] y,-z,-x 0.0004 0.0027 14) [S6 ] y,-z,x 0.0002 0.0017 15) [S6 ] -y,-z,-x 0.0002 0.0017 16) [C3 ] z,-x,-y 0.0004 0.0024 17) [C4 ] -y,x,z 0.0003 0.0019 18) [C3 ] -z,x,-y 0.0004 0.0027 19) [C3 ] -z,-x,y 0.0002 0.0017 20) [S6 ] -z,x,y 0.0004 0.0024 21) [S6 ] -z,-x,-y 0.0002 0.0017 22) [C2 ] -x,-z,-y 0.0004 0.0026 23) [C2 ] -z,-y,-x 0.0003 0.0021 24) [C2 ] -y,-x,-z 0.0003 0.0021 25) [C4 ] -z,y,x 0.0003 0.0019 26) [C2 ] y,x,-z 0.0003 0.0021 27) [C4 ] x,-z,y 0.0005 0.0028 28) [S6 ] -y,z,x 0.0004 0.0027 29) [S6 ] z,x,-y 0.0002 0.0017 30) [Cs ] x,-y,z 0.0002 0.0017 31) [S6 ] y,z,-x 0.0004 0.0024 32) [S6 ] z,-x,y 0.0004 0.0027 33) [Cs ] -x,y,z 0.0004 0.0026 34) [C4 ] y,-x,z 0.0003 0.0019 35) [C2 ] -x,z,y 0.0000 0.0000 36) [C4 ] z,y,-x 0.0003 0.0019 37) [Cs ] x,-z,-y 0.0000 0.0000 38) [S4 ] -z,-y,x 0.0003 0.0019 39) [S4 ] -y,x,-z 0.0003 0.0019 40) [S4 ] -x,z,-y 0.0005 0.0028 41) [S4 ] z,-y,-x 0.0003 0.0019 42) [Cs ] -y,-x,z 0.0003 0.0021 43) [Cs ] z,y,x 0.0003 0.0021 44) [Cs ] y,x,z 0.0003 0.0021 45) [Cs ] x,z,y 0.0004 0.0026 46) [S4 ] y,-x,-z 0.0003 0.0019 47) [S4 ] -x,-z,y 0.0005 0.0028 48) [Cs ] -z,y,-x 0.0003 0.0021