...... Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 1.597548 [THz] = 53.288454 [cm-1] freq ( 2) = 1.597548 [THz] = 53.288454 [cm-1] freq ( 3) = 1.635903 [THz] = 54.567862 [cm-1] freq ( 4) = 4.386410 [THz] = 146.314875 [cm-1] freq ( 5) = 4.386410 [THz] = 146.314875 [cm-1] freq ( 6) = 6.338409 [THz] = 211.426567 [cm-1] freq ( 7) = 7.777266 [THz] = 259.421653 [cm-1] freq ( 8) = 7.777266 [THz] = 259.421653 [cm-1] freq ( 9) = 7.851393 [THz] = 261.894295 [cm-1] freq ( 10) = 7.898580 [THz] = 263.468275 [cm-1] freq ( 11) = 7.898580 [THz] = 263.468275 [cm-1] freq ( 12) = 8.210935 [THz] = 273.887318 [cm-1] freq ( 13) = 9.059847 [THz] = 302.203958 [cm-1] freq ( 14) = 9.059847 [THz] = 302.203958 [cm-1] freq ( 15) = 9.103480 [THz] = 303.659408 [cm-1] freq ( 16) = 9.840097 [THz] = 328.230293 [cm-1] freq ( 17) = 10.237836 [THz] = 341.497435 [cm-1] freq ( 18) = 10.237836 [THz] = 341.497435 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1 - 2) = 53.3 [cm-1] --> E_u X_5' M_5' I freq ( 3 - 3) = 54.6 [cm-1] --> A_2u X_4' M_4' I freq ( 4 - 5) = 146.3 [cm-1] --> E_g X_5 M_5 R freq ( 6 - 6) = 211.4 [cm-1] --> A_1g X_1 M_1 R freq ( 7 - 8) = 259.4 [cm-1] --> E_u X_5' M_5' I freq ( 9 - 9) = 261.9 [cm-1] --> A_2u X_4' M_4' I freq ( 10 - 11) = 263.5 [cm-1] --> E_g X_5 M_5 R freq ( 12 - 12) = 273.9 [cm-1] --> B_1g X_2 M_2 R freq ( 13 - 14) = 302.2 [cm-1] --> E_u X_5' M_5' I freq ( 15 - 15) = 303.7 [cm-1] --> A_1g X_1 M_1 R freq ( 16 - 16) = 328.2 [cm-1] --> A_2u X_4' M_4' I freq ( 17 - 18) = 341.5 [cm-1] --> E_g X_5 M_5 R Calculation of q = 0.0000000 0.0000000 -0.2973697 ....... Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 -0.297369667 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 -0.297369667 ) ************************************************************************** freq ( 1) = 1.926395 [THz] = 64.257627 [cm-1] freq ( 2) = 1.926395 [THz] = 64.257627 [cm-1] freq ( 3) = 2.085361 [THz] = 69.560154 [cm-1] freq ( 4) = 4.225718 [THz] = 140.954780 [cm-1] freq ( 5) = 4.225718 [THz] = 140.954780 [cm-1] freq ( 6) = 6.137233 [THz] = 204.716057 [cm-1] freq ( 7) = 7.501895 [THz] = 250.236278 [cm-1] freq ( 8) = 7.501895 [THz] = 250.236278 [cm-1] freq ( 9) = 7.915120 [THz] = 264.019974 [cm-1] freq ( 10) = 8.049551 [THz] = 268.504105 [cm-1] freq ( 11) = 8.049551 [THz] = 268.504105 [cm-1] freq ( 12) = 8.356407 [THz] = 278.739724 [cm-1] freq ( 13) = 8.393780 [THz] = 279.986357 [cm-1] freq ( 14) = 9.003820 [THz] = 300.335096 [cm-1] freq ( 15) = 9.003820 [THz] = 300.335096 [cm-1] freq ( 16) = 10.203184 [THz] = 340.341600 [cm-1] freq ( 17) = 10.203184 [THz] = 340.341600 [cm-1] freq ( 18) = 10.234544 [THz] = 341.387639 [cm-1] ************************************************************************** Calculation of q = 0.0000000 -0.5000000 0.0000000 ....... Convergence has been achieved Number of q in the star = 2 List of q in the star: 1 0.000000000 -0.500000000 0.000000000 2 -0.500000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -0.500000000 0.000000000 ) ************************************************************************** freq ( 1) = 3.312647 [THz] = 110.498023 [cm-1] freq ( 2) = 3.312647 [THz] = 110.498023 [cm-1] freq ( 3) = 3.685093 [THz] = 122.921468 [cm-1] freq ( 4) = 3.685093 [THz] = 122.921468 [cm-1] freq ( 5) = 5.831820 [THz] = 194.528570 [cm-1] freq ( 6) = 5.831820 [THz] = 194.528570 [cm-1] freq ( 7) = 7.517939 [THz] = 250.771457 [cm-1] freq ( 8) = 7.517939 [THz] = 250.771457 [cm-1] freq ( 9) = 7.853056 [THz] = 261.949737 [cm-1] freq ( 10) = 7.853056 [THz] = 261.949737 [cm-1] freq ( 11) = 8.261013 [THz] = 275.557719 [cm-1] freq ( 12) = 8.261013 [THz] = 275.557719 [cm-1] freq ( 13) = 9.212548 [THz] = 307.297526 [cm-1] freq ( 14) = 9.212548 [THz] = 307.297526 [cm-1] freq ( 15) = 9.289830 [THz] = 309.875373 [cm-1] freq ( 16) = 9.289830 [THz] = 309.875373 [cm-1] freq ( 17) = 9.461835 [THz] = 315.612854 [cm-1] freq ( 18) = 9.461835 [THz] = 315.612854 [cm-1] ************************************************************************** Calculation of q = 0.0000000 -0.5000000 -0.2973697 ...... Convergence has been achieved Number of q in the star = 2 List of q in the star: 1 0.000000000 -0.500000000 -0.297369667 2 -0.500000000 0.000000000 0.297369667 Diagonalizing the dynamical matrix q = ( 0.000000000 -0.500000000 -0.297369667 ) ************************************************************************** freq ( 1) = 2.860766 [THz] = 95.424885 [cm-1] freq ( 2) = 2.860766 [THz] = 95.424885 [cm-1] freq ( 3) = 3.735850 [THz] = 124.614541 [cm-1] freq ( 4) = 3.735850 [THz] = 124.614541 [cm-1] freq ( 5) = 5.903397 [THz] = 196.916137 [cm-1] freq ( 6) = 5.903397 [THz] = 196.916137 [cm-1] freq ( 7) = 7.310426 [THz] = 243.849567 [cm-1] freq ( 8) = 7.310426 [THz] = 243.849567 [cm-1] freq ( 9) = 7.778159 [THz] = 259.451471 [cm-1] freq ( 10) = 7.778159 [THz] = 259.451471 [cm-1] freq ( 11) = 8.468171 [THz] = 282.467768 [cm-1] freq ( 12) = 8.468171 [THz] = 282.467768 [cm-1] freq ( 13) = 9.231260 [THz] = 307.921696 [cm-1] freq ( 14) = 9.231260 [THz] = 307.921696 [cm-1] freq ( 15) = 9.324057 [THz] = 311.017057 [cm-1] freq ( 16) = 9.324057 [THz] = 311.017057 [cm-1] freq ( 17) = 9.443831 [THz] = 315.012278 [cm-1] freq ( 18) = 9.443831 [THz] = 315.012278 [cm-1] ************************************************************************** Calculation of q = -0.5000000 -0.5000000 0.0000000 ...... Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 -0.500000000 -0.500000000 -0.297369667 Diagonalizing the dynamical matrix q = ( -0.500000000 -0.500000000 -0.297369667 ) ************************************************************************** freq ( 1) = 3.759858 [THz] = 125.415354 [cm-1] freq ( 2) = 3.759858 [THz] = 125.415354 [cm-1] freq ( 3) = 4.262744 [THz] = 142.189821 [cm-1] freq ( 4) = 4.262744 [THz] = 142.189821 [cm-1] freq ( 5) = 5.769684 [THz] = 192.455926 [cm-1] freq ( 6) = 5.769684 [THz] = 192.455926 [cm-1] freq ( 7) = 6.970897 [THz] = 232.524105 [cm-1] freq ( 8) = 6.970897 [THz] = 232.524105 [cm-1] freq ( 9) = 7.035086 [THz] = 234.665204 [cm-1] freq ( 10) = 7.035086 [THz] = 234.665204 [cm-1] freq ( 11) = 8.302021 [THz] = 276.925610 [cm-1] freq ( 12) = 8.302021 [THz] = 276.925610 [cm-1] freq ( 13) = 8.345022 [THz] = 278.359970 [cm-1] freq ( 14) = 8.345022 [THz] = 278.359970 [cm-1] freq ( 15) = 9.560512 [THz] = 318.904369 [cm-1] freq ( 16) = 9.560512 [THz] = 318.904369 [cm-1] freq ( 17) = 9.969135 [THz] = 332.534542 [cm-1] freq ( 18) = 9.969135 [THz] = 332.534542 [cm-1] ************************************************************************** ......