mirror of https://gitlab.com/QEF/q-e.git
944 lines
62 KiB
Plaintext
944 lines
62 KiB
Plaintext
diagonalizing the dynamical matrix ...
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q = 0.5000 0.2887 0.0000
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**************************************************************************
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freq ( 1) = 6.325148 [THz] = 210.984225 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.280116 0.000000 )
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( 0.000000 0.000000 0.000000 0.000000 -0.959966 0.000000 )
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freq ( 2) = 16.376369 [THz] = 546.256855 [cm-1]
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( -0.359833 0.000000 0.623249 -0.000000 -0.000000 0.000000 )
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( 0.347161 -0.000000 -0.601300 0.000000 0.000000 0.000000 )
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freq ( 3) = 18.220172 [THz] = 607.759522 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.975563 0.000000 )
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( 0.000000 0.000000 0.000000 0.000000 0.219719 0.000000 )
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freq ( 4) = 35.561321 [THz] = 1186.197996 [cm-1]
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( -0.211792 0.000000 -0.122278 0.000000 -0.000000 0.000000 )
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( -0.839729 0.000000 -0.484818 0.000000 0.000000 0.000000 )
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freq ( 5) = 38.908458 [THz] = 1297.846464 [cm-1]
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( 0.390431 -0.000000 -0.676246 0.000000 -0.000000 0.000000 )
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( 0.312352 -0.000000 -0.541010 0.000000 0.000000 0.000000 )
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freq ( 6) = 39.825352 [THz] = 1328.430745 [cm-1]
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( -0.850068 -0.000000 -0.490787 -0.000000 0.000000 0.000000 )
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( 0.165483 0.000000 0.095542 -0.000000 0.000000 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.4750 0.2742 0.0000
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**************************************************************************
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freq ( 1) = 6.304518 [THz] = 210.296078 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.271582 0.101146 )
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( 0.000000 0.000000 0.000000 0.000000 -0.957085 0.000000 )
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freq ( 2) = 16.320624 [THz] = 544.397425 [cm-1]
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( -0.353973 -0.064399 0.613099 0.111542 -0.000000 -0.000000 )
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( 0.347212 0.000000 -0.601388 0.000000 0.000000 0.000000 )
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freq ( 3) = 18.258874 [THz] = 609.050494 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.912527 0.339855 )
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( 0.000000 0.000000 0.000000 0.000000 0.227582 0.000000 )
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freq ( 4) = 35.226634 [THz] = 1175.034025 [cm-1]
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( -0.207373 0.229930 -0.119727 0.132750 -0.000000 -0.000000 )
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( -0.808782 0.000000 -0.466951 0.000000 0.000000 0.000000 )
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freq ( 5) = 38.930231 [THz] = 1298.572712 [cm-1]
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( 0.384168 0.069892 -0.665398 -0.121057 -0.000000 0.000000 )
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( 0.312298 0.000000 -0.540916 0.000000 0.000000 0.000000 )
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freq ( 6) = 40.083654 [THz] = 1337.046762 [cm-1]
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( 0.556238 -0.616743 0.321144 -0.356077 -0.000000 -0.000000 )
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( -0.245413 0.000000 -0.141689 0.000000 0.000000 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.4500 0.2598 0.0000
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**************************************************************************
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freq ( 1) = 6.242890 [THz] = 208.240383 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.246525 0.197967 )
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( 0.000000 0.000000 0.000000 0.000000 -0.948701 0.000000 )
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freq ( 2) = 16.154166 [THz] = 538.844986 [cm-1]
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( -0.336711 -0.126354 0.583200 0.218851 0.000000 0.000000 )
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( 0.347362 0.000000 -0.601649 0.000000 0.000000 0.000000 )
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freq ( 3) = 18.373493 [THz] = 612.873758 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.755133 0.606393 )
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( 0.000000 0.000000 0.000000 0.000000 0.249122 0.000000 )
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freq ( 4) = 34.384299 [THz] = 1146.936763 [cm-1]
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( 0.207789 -0.365583 0.119967 -0.211069 -0.000000 -0.000000 )
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( 0.757082 0.000000 0.437101 -0.000000 0.000000 0.000000 )
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freq ( 5) = 38.994709 [THz] = 1300.723482 [cm-1]
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( 0.365701 0.137232 -0.633412 -0.237693 0.000000 -0.000000 )
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( 0.312138 0.000000 -0.540639 0.000000 0.000000 0.000000 )
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freq ( 6) = 40.696882 [THz] = 1357.501876 [cm-1]
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( -0.393317 0.691997 -0.227081 0.399525 0.000000 0.000000 )
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( 0.341236 0.000000 0.197013 -0.000000 0.000000 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.4250 0.2454 0.0000
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**************************************************************************
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freq ( 1) = 6.141019 [THz] = 204.842341 [cm-1]
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( -0.000000 -0.000000 0.000000 0.000000 -0.206481 -0.286611 )
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( 0.000000 0.000000 -0.000000 -0.000000 0.935532 0.000000 )
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freq ( 2) = 15.879289 [THz] = 529.676080 [cm-1]
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( -0.275602 -0.230682 0.477356 0.399552 -0.000000 -0.000000 )
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( 0.343130 0.055604 -0.594318 -0.096309 -0.000000 0.000000 )
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freq ( 3) = 18.559691 [THz] = 619.084656 [cm-1]
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( 0.000000 0.000000 -0.000000 -0.000000 -0.561183 -0.778966 )
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( -0.000000 -0.000000 0.000000 0.000000 -0.279797 0.000000 )
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freq ( 4) = 33.255702 [THz] = 1109.290813 [cm-1]
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( -0.287449 0.391255 -0.165959 0.225891 0.000000 0.000000 )
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( -0.707907 -0.114716 -0.408710 -0.066231 0.000000 0.000000 )
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freq ( 5) = 39.099481 [THz] = 1304.218295 [cm-1]
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( 0.299684 0.250839 -0.519068 -0.434465 0.000000 0.000000 )
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( 0.307864 0.049889 -0.533236 -0.086410 0.000000 0.000000 )
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freq ( 6) = 41.444016 [THz] = 1382.423553 [cm-1]
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( -0.454448 0.618562 -0.262375 0.357127 -0.000000 -0.000000 )
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( 0.395907 0.064156 0.228577 0.037041 -0.000000 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.4000 0.2309 0.0000
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**************************************************************************
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freq ( 1) = 6.000072 [THz] = 200.140863 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.153715 0.364049 )
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( 0.000000 0.000000 0.000000 0.000000 -0.918608 0.000000 )
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freq ( 2) = 15.499593 [THz] = 517.010759 [cm-1]
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( -0.159495 -0.321723 0.276254 0.557241 -0.000000 -0.000000 )
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( 0.320529 0.135339 -0.555172 -0.234414 0.000000 0.000000 )
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freq ( 3) = 18.810643 [THz] = 627.455516 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.369165 0.874309 )
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( 0.000000 0.000000 0.000000 0.000000 0.315119 0.000000 )
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freq ( 4) = 31.951628 [THz] = 1065.791574 [cm-1]
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( -0.405118 0.331817 -0.233895 0.191575 -0.000000 -0.000000 )
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( -0.635443 -0.268307 -0.366873 -0.154907 0.000000 0.000000 )
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freq ( 5) = 39.240742 [THz] = 1308.930246 [cm-1]
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( 0.173706 0.350388 -0.300868 -0.606890 -0.000000 -0.000000 )
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( 0.287001 0.121182 -0.497100 -0.209894 0.000000 0.000000 )
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freq ( 6) = 42.214785 [THz] = 1408.133656 [cm-1]
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( 0.578046 -0.473456 0.333735 -0.273350 -0.000000 -0.000000 )
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( -0.403356 -0.170312 -0.232878 -0.098329 0.000000 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.3750 0.2165 0.0000
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**************************************************************************
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freq ( 1) = 5.821521 [THz] = 194.185054 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.090894 0.428216 )
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( 0.000000 0.000000 0.000000 0.000000 -0.899093 0.000000 )
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freq ( 2) = 15.019764 [THz] = 501.005414 [cm-1]
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( -0.227777 -0.277109 0.394521 0.479966 0.000000 0.000000 )
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( 0.348322 0.000000 -0.603312 0.000000 0.000000 0.000000 )
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freq ( 3) = 19.117551 [THz] = 637.692868 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.194364 0.915682 )
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( 0.000000 0.000000 0.000000 0.000000 0.351781 0.000000 )
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freq ( 4) = 30.518546 [THz] = 1017.989125 [cm-1]
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( 0.272821 -0.474990 0.157513 -0.274236 -0.000000 -0.000000 )
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( 0.670785 0.000000 0.387278 -0.000000 0.000000 0.000000 )
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freq ( 5) = 39.413585 [THz] = 1314.695671 [cm-1]
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( -0.248545 -0.302375 0.430492 0.523729 -0.000000 -0.000000 )
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( -0.311119 0.000000 0.538874 -0.000000 0.000000 0.000000 )
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freq ( 6) = 42.963483 [THz] = 1433.107531 [cm-1]
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( -0.364901 0.635303 -0.210675 0.366792 -0.000000 -0.000000 )
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( 0.461777 0.000000 0.266607 -0.000000 0.000000 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.3500 0.2021 0.0000
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**************************************************************************
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freq ( 1) = 5.607045 [THz] = 187.030898 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.020782 0.477984 )
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( 0.000000 0.000000 0.000000 0.000000 -0.878123 0.000000 )
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freq ( 2) = 14.445279 [THz] = 481.842648 [cm-1]
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( 0.177877 0.311001 -0.308092 -0.538669 -0.000000 -0.000000 )
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( -0.348767 0.000000 0.604082 -0.000000 0.000000 0.000000 )
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freq ( 3) = 19.470228 [THz] = 649.456904 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.040041 0.920937 )
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( 0.000000 0.000000 0.000000 0.000000 0.387649 0.000000 )
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freq ( 4) = 28.977546 [THz] = 966.586883 [cm-1]
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( 0.304621 -0.474692 0.175873 -0.274064 -0.000000 -0.000000 )
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( 0.657171 0.000000 0.379418 -0.000000 0.000000 0.000000 )
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freq ( 5) = 39.612326 [THz] = 1321.324968 [cm-1]
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( 0.194516 0.340092 -0.336912 -0.589057 0.000000 0.000000 )
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( 0.310646 0.000000 -0.538055 0.000000 0.000000 0.000000 )
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freq ( 6) = 43.669956 [THz] = 1456.672938 [cm-1]
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( -0.389928 0.607627 -0.225125 0.350814 -0.000000 -0.000000 )
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( 0.478274 0.000000 0.276131 -0.000000 0.000000 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.3250 0.1876 0.0000
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**************************************************************************
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freq ( 1) = 5.358455 [THz] = 178.738805 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.053985 0.513001 )
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( 0.000000 0.000000 0.000000 0.000000 -0.856689 0.000000 )
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freq ( 2) = 13.782138 [THz] = 459.722636 [cm-1]
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( -0.124213 -0.335556 0.215144 0.581199 0.000000 -0.000000 )
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( 0.349247 0.000000 -0.604914 0.000000 0.000000 0.000000 )
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freq ( 3) = 19.857668 [THz] = 662.380503 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.094906 0.901869 )
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( 0.000000 0.000000 0.000000 0.000000 0.421455 0.000000 )
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freq ( 4) = 27.339734 [THz] = 911.955365 [cm-1]
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( 0.337899 -0.465956 0.195086 -0.269020 -0.000000 0.000000 )
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( 0.647078 0.000000 0.373590 -0.000000 0.000000 0.000000 )
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freq ( 5) = 39.830821 [THz] = 1328.613182 [cm-1]
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( -0.136151 -0.367804 0.235820 0.637055 -0.000000 0.000000 )
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( -0.310134 0.000000 0.537168 -0.000000 0.000000 0.000000 )
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freq ( 6) = 44.324178 [THz] = 1478.495440 [cm-1]
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( 0.419134 -0.577977 0.241987 -0.333695 0.000000 -0.000000 )
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( -0.490172 0.000000 -0.283001 0.000000 0.000000 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.3000 0.1732 0.0000
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**************************************************************************
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freq ( 1) = 5.077650 [THz] = 169.372189 [cm-1]
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( 0.000000 0.000000 -0.000000 -0.000000 0.131022 -0.533497 )
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( -0.000000 -0.000000 0.000000 0.000000 0.835592 0.000000 )
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freq ( 2) = 13.036650 [THz] = 434.855827 [cm-1]
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( 0.067059 0.350970 -0.116150 -0.607897 -0.000000 0.000000 )
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( -0.349745 -0.001453 0.605776 0.002517 -0.000000 0.000000 )
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freq ( 3) = 20.268549 [THz] = 676.086022 [cm-1]
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( 0.000000 -0.000000 0.000000 0.000000 0.212686 -0.866023 )
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( 0.000000 0.000000 -0.000000 -0.000000 -0.452514 0.000000 )
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freq ( 4) = 25.612154 [THz] = 854.329484 [cm-1]
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( -0.373421 0.449155 -0.215595 0.259320 0.000000 -0.000000 )
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( -0.639382 -0.002657 -0.369147 -0.001534 -0.000000 0.000000 )
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freq ( 5) = 40.062751 [THz] = 1336.349527 [cm-1]
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( 0.073684 0.385641 -0.127624 -0.667950 0.000000 -0.000000 )
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( 0.309597 0.001286 -0.536237 -0.002228 -0.000000 0.000000 )
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freq ( 6) = 44.920277 [THz] = 1498.379157 [cm-1]
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( -0.452478 0.544245 -0.261238 0.314220 -0.000000 0.000000 )
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( 0.499055 0.002074 0.288130 0.001197 0.000000 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.2750 0.1588 0.0000
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**************************************************************************
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freq ( 1) = 4.766608 [THz] = 158.996922 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.208244 0.540100 )
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( 0.000000 0.000000 0.000000 0.000000 -0.815430 0.000000 )
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freq ( 2) = 12.215263 [THz] = 407.457325 [cm-1]
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( -0.012360 -0.356608 0.021407 0.617663 -0.000000 0.000000 )
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( 0.350254 0.000000 -0.606658 0.000000 0.000000 0.000000 )
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freq ( 3) = 20.691646 [THz] = 690.199002 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.315497 0.818271 )
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( 0.000000 0.000000 0.000000 0.000000 0.480514 0.000000 )
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freq ( 4) = 23.800250 [THz] = 793.890887 [cm-1]
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( 0.404774 -0.430071 0.233696 -0.248302 0.000000 -0.000000 )
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( 0.633401 0.000000 0.365694 -0.000000 0.000000 0.000000 )
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freq ( 5) = 40.301819 [THz] = 1344.323986 [cm-1]
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( -0.013614 -0.392808 0.023581 0.680363 0.000000 -0.000000 )
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( -0.309058 0.000000 0.535303 -0.000000 0.000000 0.000000 )
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freq ( 6) = 45.453919 [THz] = 1516.179522 [cm-1]
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( 0.481754 -0.511862 0.278141 -0.295524 -0.000000 0.000000 )
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( -0.505876 0.000000 -0.292068 -0.000000 0.000000 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.2500 0.1443 0.0000
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**************************************************************************
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freq ( 1) = 4.427375 [THz] = 147.681348 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.283862 0.533683 )
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( 0.000000 0.000000 0.000000 0.000000 -0.796621 0.000000 )
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freq ( 2) = 11.324468 [THz] = 377.743603 [cm-1]
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( 0.042871 -0.353743 -0.074255 0.612701 0.000000 -0.000000 )
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( 0.350753 0.000000 -0.607523 0.000000 0.000000 0.000000 )
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freq ( 3) = 21.116141 [THz] = 704.358654 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.405214 0.761835 )
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( 0.000000 0.000000 0.000000 0.000000 0.505380 0.000000 )
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freq ( 4) = 21.909004 [THz] = 730.805713 [cm-1]
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( 0.436935 -0.404808 0.252265 -0.233716 0.000000 0.000000 )
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( 0.628664 0.000000 0.362959 -0.000000 0.000000 0.000000 )
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freq ( 5) = 40.541962 [THz] = 1352.334281 [cm-1]
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( 0.047339 -0.390606 -0.081993 0.676549 -0.000000 0.000000 )
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( -0.308523 0.000000 0.534377 0.000000 0.000000 0.000000 )
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freq ( 6) = 45.921034 [THz] = 1531.760823 [cm-1]
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( 0.512794 -0.475088 0.296062 -0.274292 0.000000 -0.000000 )
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( -0.511208 0.000000 -0.295146 -0.000000 0.000000 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.2250 0.1299 0.0000
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**************************************************************************
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freq ( 1) = 4.062085 [THz] = 135.496561 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.356350 0.515264 )
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( 0.000000 0.000000 0.000000 0.000000 -0.779434 0.000000 )
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freq ( 2) = 10.370730 [THz] = 345.930301 [cm-1]
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( 0.155883 -0.319899 -0.269997 0.554081 0.000000 -0.000000 )
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( 0.345538 0.062999 -0.598489 -0.109118 0.000000 0.000000 )
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freq ( 3) = 19.943481 [THz] = 665.242918 [cm-1]
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( -0.527273 0.285513 -0.304421 0.164841 0.000000 -0.000000 )
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( -0.614738 -0.112080 -0.354919 -0.064710 0.000000 0.000000 )
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freq ( 4) = 21.531857 [THz] = 718.225442 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.483349 0.698899 )
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( 0.000000 0.000000 0.000000 0.000000 0.527175 0.000000 )
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freq ( 5) = 40.777444 [THz] = 1360.189106 [cm-1]
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( 0.172533 -0.354068 -0.298837 0.613263 -0.000000 0.000000 )
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( -0.303012 -0.055246 0.524832 0.095688 0.000000 0.000000 )
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freq ( 6) = 46.316941 [THz] = 1544.966861 [cm-1]
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( -0.611974 0.331377 -0.353323 0.191321 -0.000000 0.000000 )
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( 0.507079 0.092452 0.292762 0.053377 0.000000 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.2000 0.1155 0.0000
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**************************************************************************
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freq ( 1) = 3.672959 [THz] = 122.516709 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.424409 0.485941 )
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( 0.000000 0.000000 0.000000 0.000000 -0.764028 0.000000 )
|
|
freq ( 2) = 9.360428 [THz] = 312.230266 [cm-1]
|
|
( 0.167453 -0.313491 -0.290037 0.542983 0.000000 -0.000000 )
|
|
( 0.350885 0.023717 -0.607751 -0.041079 0.000000 0.000000 )
|
|
freq ( 3) = 17.909103 [THz] = 597.383373 [cm-1]
|
|
( -0.518015 0.308231 -0.299076 0.177957 0.000000 -0.000000 )
|
|
( -0.620400 -0.041934 -0.358188 -0.024211 0.000000 0.000000 )
|
|
freq ( 4) = 21.929407 [THz] = 731.486293 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.551087 0.630987 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.546039 0.000000 )
|
|
freq ( 5) = 41.002938 [THz] = 1367.710807 [cm-1]
|
|
( 0.185750 -0.347747 -0.321729 0.602315 -0.000000 0.000000 )
|
|
( -0.306821 -0.020739 0.531429 0.035921 0.000000 0.000000 )
|
|
freq ( 6) = 46.635503 [THz] = 1555.592929 [cm-1]
|
|
( -0.595901 0.354575 -0.344044 0.204714 -0.000000 0.000000 )
|
|
( 0.517643 0.034989 0.298861 0.020201 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.1750 0.1010 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 3.262318 [THz] = 108.819218 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.486931 0.446856 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.750479 0.000000 )
|
|
freq ( 2) = 8.299988 [THz] = 276.857800 [cm-1]
|
|
( 0.090339 0.343313 -0.156471 -0.594636 0.000000 0.000000 )
|
|
( -0.238069 0.259419 0.412347 -0.449327 0.000000 0.000000 )
|
|
freq ( 3) = 15.811803 [THz] = 527.424975 [cm-1]
|
|
( -0.127423 0.591755 -0.073567 0.341650 -0.000000 -0.000000 )
|
|
( -0.418763 0.456319 -0.241773 0.263456 0.000000 0.000000 )
|
|
freq ( 4) = 22.300301 [THz] = 743.857966 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.609341 0.559191 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.562146 0.000000 )
|
|
freq ( 5) = 41.213614 [THz] = 1374.738183 [cm-1]
|
|
( 0.100415 0.381605 -0.173923 -0.660959 -0.000000 -0.000000 )
|
|
( 0.207624 -0.226245 -0.359616 0.391867 0.000000 0.000000 )
|
|
freq ( 6) = 46.868186 [THz] = 1563.354397 [cm-1]
|
|
( 0.145537 -0.675878 0.084026 -0.390218 -0.000000 -0.000000 )
|
|
( -0.352636 0.384261 -0.203594 0.221853 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.1500 0.0866 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 2.832585 [THz] = 94.484858 [cm-1]
|
|
( 0.000000 -0.000000 -0.000000 0.000000 0.542972 -0.399174 )
|
|
( 0.000000 0.000000 -0.000000 -0.000000 0.738811 0.000000 )
|
|
freq ( 2) = 7.195695 [THz] = 240.022553 [cm-1]
|
|
( 0.245075 -0.256323 -0.424482 0.443965 -0.000000 0.000000 )
|
|
( 0.352101 0.016186 -0.609856 -0.028034 -0.000000 0.000000 )
|
|
freq ( 3) = 13.658062 [THz] = 455.583893 [cm-1]
|
|
( 0.557138 -0.241805 0.321664 -0.139606 0.000000 -0.000000 )
|
|
( 0.616704 0.028349 0.356054 0.016367 0.000000 0.000000 )
|
|
freq ( 4) = 22.637002 [THz] = 755.089115 [cm-1]
|
|
( 0.000000 0.000000 0.000000 -0.000000 0.658802 -0.484328 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.575680 0.000000 )
|
|
freq ( 5) = 41.405132 [THz] = 1381.126530 [cm-1]
|
|
( 0.272908 -0.285434 -0.472691 0.494386 0.000000 -0.000000 )
|
|
( -0.306350 -0.014082 0.530614 0.024392 -0.000000 0.000000 )
|
|
freq ( 6) = 47.002398 [THz] = 1567.831245 [cm-1]
|
|
( -0.632698 0.274599 -0.365288 0.158540 0.000000 -0.000000 )
|
|
( 0.523174 0.024050 0.302054 0.013885 -0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.1250 0.0722 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 2.386278 [THz] = 79.597654 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.591730 0.344080 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.729016 0.000000 )
|
|
freq ( 2) = 6.053790 [THz] = 201.932709 [cm-1]
|
|
( -0.282874 0.213350 0.489952 -0.369533 -0.000000 0.000000 )
|
|
( -0.352094 -0.022227 0.609845 0.038498 0.000000 0.000000 )
|
|
freq ( 3) = 11.454925 [THz] = 382.095171 [cm-1]
|
|
( -0.578723 0.189500 -0.334126 0.109408 0.000000 -0.000000 )
|
|
( -0.614544 -0.038794 -0.354807 -0.022398 0.000000 0.000000 )
|
|
freq ( 4) = 22.932966 [THz] = 764.961418 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.699985 0.407028 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.586813 0.000000 )
|
|
freq ( 5) = 41.573695 [THz] = 1386.749184 [cm-1]
|
|
( 0.315501 -0.237958 -0.546464 0.412155 -0.000000 0.000000 )
|
|
( -0.305717 -0.019299 0.529517 0.033427 0.000000 0.000000 )
|
|
freq ( 6) = 47.018595 [THz] = 1568.371512 [cm-1]
|
|
( -0.654218 0.214220 -0.377713 0.123680 -0.000000 0.000000 )
|
|
( 0.524417 0.033105 0.302772 0.019113 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.1000 0.0577 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 1.926007 [THz] = 64.244662 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.632535 0.282775 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.721067 0.000000 )
|
|
freq ( 2) = 4.880616 [THz] = 162.799820 [cm-1]
|
|
( -0.350298 0.051353 0.606734 -0.088946 0.000000 0.000000 )
|
|
( -0.322321 -0.144094 0.558277 0.249578 0.000000 0.000000 )
|
|
freq ( 3) = 9.210070 [THz] = 307.214877 [cm-1]
|
|
( -0.606004 -0.071553 -0.349876 -0.041311 -0.000000 -0.000000 )
|
|
( -0.561015 -0.250802 -0.323902 -0.144800 0.000000 0.000000 )
|
|
freq ( 4) = 23.182655 [THz] = 773.290127 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.733267 0.327807 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.595702 0.000000 )
|
|
freq ( 5) = 41.716072 [THz] = 1391.498396 [cm-1]
|
|
( -0.391221 0.057352 0.677614 -0.099336 -0.000000 -0.000000 )
|
|
( 0.279387 0.124900 -0.483913 -0.216333 0.000000 0.000000 )
|
|
freq ( 6) = 46.884512 [THz] = 1563.898971 [cm-1]
|
|
( 0.682620 0.080600 0.394111 0.046534 -0.000000 -0.000000 )
|
|
( -0.480944 -0.215006 -0.277673 -0.124134 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.0750 0.0433 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 1.454462 [THz] = 48.515616 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.664840 0.216476 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.714931 0.000000 )
|
|
freq ( 2) = 3.682389 [THz] = 122.831275 [cm-1]
|
|
( -0.351736 0.038443 0.609224 -0.066586 0.000000 0.000000 )
|
|
( -0.335918 -0.109377 0.581827 0.189446 0.000000 0.000000 )
|
|
freq ( 3) = 6.931705 [THz] = 231.216802 [cm-1]
|
|
( -0.608743 -0.054275 -0.351458 -0.031336 -0.000000 -0.000000 )
|
|
( -0.583436 -0.189970 -0.336847 -0.109679 0.000000 0.000000 )
|
|
freq ( 4) = 23.381541 [THz] = 779.924244 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.758919 0.247108 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.602478 0.000000 )
|
|
freq ( 5) = 41.829595 [THz] = 1395.285110 [cm-1]
|
|
( -0.393238 0.042979 0.681108 -0.074442 -0.000000 -0.000000 )
|
|
( 0.290779 0.094679 -0.503644 -0.163989 0.000000 0.000000 )
|
|
freq ( 6) = 46.542482 [THz] = 1552.490105 [cm-1]
|
|
( 0.683865 0.060973 0.394830 0.035203 -0.000000 -0.000000 )
|
|
( -0.501901 -0.163422 -0.289773 -0.094352 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.0500 0.0289 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 0.974400 [THz] = 32.502488 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.688220 0.146415 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.710575 0.000000 )
|
|
freq ( 2) = 2.465371 [THz] = 82.235912 [cm-1]
|
|
( -0.348425 -0.060727 0.603489 0.105183 0.000000 0.000000 )
|
|
( -0.317535 -0.155191 0.549986 0.268799 0.000000 0.000000 )
|
|
freq ( 3) = 4.629048 [THz] = 154.408427 [cm-1]
|
|
( -0.583452 -0.184155 -0.336856 -0.106322 -0.000000 -0.000000 )
|
|
( -0.550671 -0.269134 -0.317930 -0.155384 0.000000 0.000000 )
|
|
freq ( 4) = 23.526108 [THz] = 784.746504 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.777125 0.165329 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.607243 0.000000 )
|
|
freq ( 5) = 41.912179 [THz] = 1398.039803 [cm-1]
|
|
( -0.389831 -0.067944 0.675208 0.117683 -0.000000 -0.000000 )
|
|
( 0.274598 0.134206 -0.475617 -0.232452 0.000000 0.000000 )
|
|
freq ( 6) = 45.877797 [THz] = 1530.318572 [cm-1]
|
|
( 0.654210 0.206488 0.377708 0.119216 -0.000000 -0.000000 )
|
|
( -0.474875 -0.232090 -0.274169 -0.133997 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.0250 0.0144 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 0.488631 [THz] = 16.298986 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.702370 0.073838 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.707972 0.000000 )
|
|
freq ( 2) = 1.235819 [THz] = 41.222493 [cm-1]
|
|
( -0.353353 0.012784 0.612026 -0.022142 -0.000000 0.000000 )
|
|
( -0.351585 -0.036961 0.608963 0.064018 0.000000 0.000000 )
|
|
freq ( 3) = 2.312839 [THz] = 77.148013 [cm-1]
|
|
( -0.611916 -0.019602 -0.353290 -0.011317 0.000000 -0.000000 )
|
|
( -0.609159 -0.064039 -0.351698 -0.036973 0.000000 0.000000 )
|
|
freq ( 4) = 23.613851 [THz] = 787.673273 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.788004 0.082840 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.610072 0.000000 )
|
|
freq ( 5) = 41.962329 [THz] = 1399.712615 [cm-1]
|
|
( 0.395527 -0.014309 -0.685072 0.024785 -0.000000 0.000000 )
|
|
( -0.303864 -0.031944 0.526308 0.055329 0.000000 0.000000 )
|
|
freq ( 6) = 44.623649 [THz] = 1488.484716 [cm-1]
|
|
( -0.685333 -0.021954 -0.395677 -0.012675 -0.000000 0.000000 )
|
|
( 0.526096 0.055307 0.303742 0.031931 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.0000 0.0000 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = -0.000001 [THz] = -0.000031 [cm-1]
|
|
( 0.064365 0.000000 -0.701122 0.000000 0.065466 0.000000 )
|
|
( 0.064365 -0.000000 -0.701122 0.000000 0.065466 0.000000 )
|
|
freq ( 2) = -0.000000 [THz] = -0.000009 [cm-1]
|
|
( -0.008958 -0.000000 0.064918 -0.000000 0.704063 0.000000 )
|
|
( -0.008958 0.000000 0.064918 0.000000 0.704063 0.000000 )
|
|
freq ( 3) = 0.000001 [THz] = 0.000030 [cm-1]
|
|
( -0.704114 0.000000 -0.064917 0.000000 -0.002973 0.000000 )
|
|
( -0.704114 0.000000 -0.064917 0.000000 -0.002973 0.000000 )
|
|
freq ( 4) = 23.643265 [THz] = 788.654429 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 -0.791623 0.000000 )
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.611010 0.000000 )
|
|
freq ( 5) = 41.979145 [THz] = 1400.273556 [cm-1]
|
|
( -0.791623 0.000000 0.000000 0.000000 0.000000 0.000000 )
|
|
( 0.611010 -0.000000 0.000000 0.000000 0.000000 0.000000 )
|
|
freq ( 6) = 41.979145 [THz] = 1400.273556 [cm-1]
|
|
( 0.000000 -0.000000 0.791623 -0.000000 -0.000000 0.000000 )
|
|
( -0.000000 0.000000 -0.611010 0.000000 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.0167 0.0289 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 0.564067 [THz] = 18.815233 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.705951 0.000007 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.708261 0.000000 )
|
|
freq ( 2) = 1.461233 [THz] = 48.741494 [cm-1]
|
|
( 0.013848 0.612253 0.022333 0.352940 0.000000 -0.000000 )
|
|
( 0.026735 0.611680 -0.000004 0.353584 0.000000 0.000000 )
|
|
freq ( 3) = 2.652841 [THz] = 88.489245 [cm-1]
|
|
( 0.008275 -0.353443 0.014801 0.611954 0.000000 -0.000000 )
|
|
( -0.017359 -0.353338 -0.000006 0.612498 0.000000 0.000000 )
|
|
freq ( 4) = 23.604061 [THz] = 787.346709 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.792587 0.000008 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.609759 0.000000 )
|
|
freq ( 5) = 41.956779 [THz] = 1399.527504 [cm-1]
|
|
( -0.020923 -0.685145 -0.028674 -0.394808 0.000000 -0.000000 )
|
|
( 0.028931 0.528364 -0.000003 0.305675 0.000000 0.000000 )
|
|
freq ( 6) = 44.876646 [THz] = 1496.923786 [cm-1]
|
|
( -0.006133 0.395895 -0.014450 -0.685548 0.000000 -0.000000 )
|
|
( -0.014564 -0.305124 -0.000006 0.528897 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.0333 0.0577 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 1.123707 [THz] = 37.482825 [cm-1]
|
|
( 0.000000 -0.000000 0.000000 -0.000000 -0.702448 0.000015 )
|
|
( 0.000000 -0.000000 0.000000 0.000000 -0.711735 0.000000 )
|
|
freq ( 2) = 2.948214 [THz] = 98.341821 [cm-1]
|
|
( -0.611883 0.026242 -0.351522 0.042096 -0.000000 0.000000 )
|
|
( -0.609794 0.050499 -0.353796 -0.000007 -0.000000 0.000000 )
|
|
freq ( 3) = 5.286231 [THz] = 176.329699 [cm-1]
|
|
( 0.353303 0.016933 -0.610616 0.029843 -0.000000 0.000000 )
|
|
( 0.352830 -0.034811 -0.612737 -0.000013 -0.000000 0.000000 )
|
|
freq ( 4) = 23.487337 [THz] = 783.453232 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 -0.795482 0.000017 )
|
|
( 0.000000 -0.000000 -0.000000 -0.000000 0.605978 0.000000 )
|
|
freq ( 5) = 41.890777 [THz] = 1397.325910 [cm-1]
|
|
( -0.683741 0.042456 -0.391914 0.057714 0.000000 -0.000000 )
|
|
( 0.525832 -0.058514 0.306341 0.000006 -0.000000 0.000000 )
|
|
freq ( 6) = 46.128588 [THz] = 1538.684080 [cm-1]
|
|
( -0.396286 -0.011380 0.685460 -0.027287 -0.000000 0.000000 )
|
|
( 0.304226 -0.027600 -0.528122 -0.000011 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.0500 0.0866 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 1.674449 [THz] = 55.853617 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 -0.696500 0.000022 )
|
|
( -0.000000 0.000000 -0.000000 -0.000000 -0.717557 0.000000 )
|
|
freq ( 2) = 4.442401 [THz] = 148.182543 [cm-1]
|
|
( -0.611312 0.038224 -0.349331 0.061111 0.000000 -0.000000 )
|
|
( -0.606866 0.073350 -0.354123 -0.000000 0.000000 0.000000 )
|
|
freq ( 3) = 7.880958 [THz] = 262.880468 [cm-1]
|
|
( 0.353094 0.026009 -0.608332 0.045390 0.000000 -0.000000 )
|
|
( 0.351918 -0.052807 -0.613095 -0.000000 0.000000 0.000000 )
|
|
freq ( 4) = 23.295764 [THz] = 777.063054 [cm-1]
|
|
( 0.000000 -0.000000 0.000000 -0.000000 -0.800309 0.000025 )
|
|
( -0.000000 0.000000 0.000000 0.000000 0.599587 0.000000 )
|
|
freq ( 5) = 41.784400 [THz] = 1393.777570 [cm-1]
|
|
( 0.681275 -0.065093 0.386878 -0.087479 -0.000000 0.000000 )
|
|
( -0.521313 0.089296 -0.307506 -0.000000 -0.000000 0.000000 )
|
|
freq ( 6) = 46.729519 [THz] = 1558.728959 [cm-1]
|
|
( 0.396919 0.016126 -0.685371 0.039738 0.000000 -0.000000 )
|
|
( -0.302778 0.040376 0.526856 0.000000 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.0667 0.1155 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 2.211732 [THz] = 73.775442 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.687933 0.000028 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.725775 0.000000 )
|
|
freq ( 2) = 5.938778 [THz] = 198.096322 [cm-1]
|
|
( -0.610522 0.050036 -0.346359 0.079838 -0.000000 0.000000 )
|
|
( -0.602928 0.095783 -0.354576 0.000007 0.000000 0.000000 )
|
|
freq ( 3) = 10.418031 [THz] = 347.508108 [cm-1]
|
|
( 0.352823 0.035672 -0.604979 0.061675 -0.000000 0.000000 )
|
|
( 0.350514 -0.071678 -0.613549 0.000012 0.000000 0.000000 )
|
|
freq ( 4) = 23.033792 [THz] = 768.324601 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.807071 0.000033 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.590454 0.000000 )
|
|
freq ( 5) = 41.642991 [THz] = 1389.060665 [cm-1]
|
|
( 0.677555 -0.089280 0.379381 -0.118260 -0.000000 0.000000 )
|
|
( -0.514364 0.121752 -0.309256 0.000006 0.000000 0.000000 )
|
|
freq ( 6) = 46.978531 [THz] = 1567.035132 [cm-1]
|
|
( -0.397809 -0.020394 0.685307 -0.052133 -0.000000 0.000000 )
|
|
( 0.300735 -0.053281 -0.525059 0.000010 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.0833 0.1444 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 2.730861 [THz] = 91.091713 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.676501 0.000035 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.736442 0.000000 )
|
|
freq ( 2) = 7.434882 [THz] = 248.000954 [cm-1]
|
|
( -0.609906 -0.057384 -0.355149 0.030293 0.000000 0.000000 )
|
|
( -0.609527 0.000000 -0.348459 -0.068749 0.000000 0.000000 )
|
|
freq ( 3) = 12.879066 [THz] = 429.599402 [cm-1]
|
|
( -0.329142 -0.134353 0.600678 0.076518 -0.000000 -0.000000 )
|
|
( -0.360361 0.000000 0.593840 0.156332 0.000000 0.000000 )
|
|
freq ( 4) = 22.707647 [THz] = 757.445564 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.815759 0.000042 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.578392 0.000000 )
|
|
freq ( 5) = 41.473819 [THz] = 1383.417686 [cm-1]
|
|
( -0.676350 -0.088721 -0.396919 0.034322 -0.000000 -0.000000 )
|
|
( 0.528001 0.000000 0.297755 0.092267 0.000000 0.000000 )
|
|
freq ( 6) = 46.995905 [THz] = 1567.614651 [cm-1]
|
|
( -0.384137 -0.110478 0.682917 0.086266 0.000000 0.000000 )
|
|
( 0.305355 0.000000 -0.510099 -0.113901 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.1000 0.1732 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 3.226973 [THz] = 107.640248 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.661879 -0.000040 )
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.749610 0.000000 )
|
|
freq ( 2) = 8.928891 [THz] = 297.835737 [cm-1]
|
|
( -0.608127 0.073475 -0.337886 0.117137 -0.000000 0.000000 )
|
|
( -0.592079 0.140113 -0.355958 0.000000 -0.000000 0.000000 )
|
|
freq ( 3) = 15.246425 [THz] = 508.565985 [cm-1]
|
|
( -0.352145 -0.057582 0.594223 -0.097425 0.000000 0.000000 )
|
|
( -0.345651 0.113350 0.614624 -0.000000 0.000000 0.000000 )
|
|
freq ( 4) = 22.325319 [THz] = 744.692494 [cm-1]
|
|
( -0.000000 -0.000000 0.000000 -0.000000 0.826345 -0.000050 )
|
|
( -0.000000 0.000000 0.000000 -0.000000 -0.563164 0.000000 )
|
|
freq ( 5) = 41.285863 [THz] = 1377.148144 [cm-1]
|
|
( 0.665122 -0.144086 0.355055 -0.183620 -0.000000 0.000000 )
|
|
( -0.490355 0.193222 -0.315101 0.000000 0.000000 0.000000 )
|
|
freq ( 6) = 46.838528 [THz] = 1562.365137 [cm-1]
|
|
( -0.400473 -0.027089 0.685398 -0.077439 -0.000000 0.000000 )
|
|
( 0.294486 -0.080408 -0.519551 0.000000 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.1167 0.2021 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 3.695022 [THz] = 123.252653 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.643661 -0.000045 )
|
|
( -0.000000 0.000000 -0.000000 -0.000000 0.765311 0.000000 )
|
|
freq ( 2) = 10.418894 [THz] = 347.536888 [cm-1]
|
|
( -0.606398 0.085205 -0.332213 0.135963 -0.000000 0.000000 )
|
|
( -0.585161 0.162278 -0.356963 -0.000003 -0.000000 0.000000 )
|
|
freq ( 3) = 17.503380 [THz] = 583.849921 [cm-1]
|
|
( -0.351775 -0.070255 0.586186 -0.117384 -0.000000 0.000000 )
|
|
( -0.341758 0.136818 0.615149 0.000005 0.000000 0.000000 )
|
|
freq ( 4) = 21.896533 [THz] = 730.389720 [cm-1]
|
|
( -0.000000 -0.000000 0.000000 -0.000000 0.838767 -0.000058 )
|
|
( -0.000000 0.000000 0.000000 0.000000 -0.544490 0.000000 )
|
|
freq ( 5) = 41.089473 [THz] = 1370.597277 [cm-1]
|
|
( 0.655479 -0.175594 0.336915 -0.218173 -0.000000 0.000000 )
|
|
( -0.471264 0.232655 -0.319664 -0.000003 0.000000 0.000000 )
|
|
freq ( 6) = 46.536199 [THz] = 1552.280525 [cm-1]
|
|
( -0.402338 -0.029089 0.685653 -0.090720 -0.000000 0.000000 )
|
|
( 0.289947 -0.095135 -0.515566 -0.000004 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.1333 0.2310 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 4.129786 [THz] = 137.754825 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.621361 -0.000048 )
|
|
( -0.000000 0.000000 -0.000000 -0.000000 0.783525 0.000000 )
|
|
freq ( 2) = 11.902626 [THz] = 397.028865 [cm-1]
|
|
( -0.604201 0.096984 -0.325404 0.155071 -0.000000 0.000000 )
|
|
( -0.577208 0.184628 -0.358252 -0.000006 -0.000000 0.000000 )
|
|
freq ( 3) = 19.634426 [THz] = 654.933960 [cm-1]
|
|
( 0.351412 0.084370 -0.575784 0.138983 0.000000 -0.000000 )
|
|
( 0.336487 -0.162450 -0.615576 -0.000010 -0.000000 0.000000 )
|
|
freq ( 4) = 21.432672 [THz] = 714.916974 [cm-1]
|
|
( -0.000000 -0.000000 0.000000 -0.000000 0.852907 -0.000066 )
|
|
( -0.000000 0.000000 0.000000 0.000000 -0.522063 0.000000 )
|
|
freq ( 5) = 40.895895 [THz] = 1364.140209 [cm-1]
|
|
( 0.642658 -0.210388 0.313792 -0.253454 -0.000000 0.000000 )
|
|
( -0.445629 0.274395 -0.325801 -0.000005 0.000000 0.000000 )
|
|
freq ( 6) = 46.105763 [THz] = 1537.922712 [cm-1]
|
|
( 0.404647 0.029679 -0.686152 0.104736 0.000000 -0.000000 )
|
|
( -0.284074 0.111116 0.510451 0.000008 -0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.1500 0.2598 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 4.525951 [THz] = 150.969486 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.594434 0.000050 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.804144 0.000000 )
|
|
freq ( 2) = 13.377263 [THz] = 446.217475 [cm-1]
|
|
( -0.602281 -0.103952 -0.357889 0.055263 0.000000 0.000000 )
|
|
( -0.604799 0.000000 -0.338086 -0.123401 0.000000 0.000000 )
|
|
freq ( 3) = 20.946640 [THz] = 698.704704 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.868569 0.000073 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.495569 0.000000 )
|
|
freq ( 4) = 21.625642 [THz] = 721.353757 [cm-1]
|
|
( -0.253821 -0.262403 0.568135 0.141015 -0.000000 -0.000000 )
|
|
( -0.380550 0.000000 0.533120 0.308258 0.000000 0.000000 )
|
|
freq ( 5) = 40.716579 [THz] = 1358.158898 [cm-1]
|
|
( -0.647383 -0.185315 -0.401900 0.054153 -0.000000 -0.000000 )
|
|
( 0.520094 0.000000 0.264432 0.204147 0.000000 0.000000 )
|
|
freq ( 6) = 45.557596 [THz] = 1519.637837 [cm-1]
|
|
( -0.357379 -0.197788 0.673255 0.181913 0.000000 0.000000 )
|
|
( 0.304933 0.000000 -0.456526 -0.213062 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.1666 0.2887 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 4.878286 [THz] = 162.722098 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.562313 -0.000050 )
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.826924 0.000000 )
|
|
freq ( 2) = 14.839225 [THz] = 494.983257 [cm-1]
|
|
( -0.597890 0.120838 -0.307450 0.194808 0.000000 -0.000000 )
|
|
( -0.557807 0.230744 -0.362020 0.000001 -0.000000 0.000000 )
|
|
freq ( 3) = 20.452608 [THz] = 682.225584 [cm-1]
|
|
( 0.000000 0.000000 -0.000000 0.000000 0.885449 -0.000078 )
|
|
( 0.000000 -0.000000 -0.000000 0.000000 -0.464736 0.000000 )
|
|
freq ( 4) = 23.465194 [THz] = 782.714605 [cm-1]
|
|
( 0.350783 0.117602 -0.545402 0.187232 -0.000000 0.000000 )
|
|
( 0.320188 -0.221031 -0.615814 0.000002 0.000000 0.000000 )
|
|
freq ( 5) = 40.562160 [THz] = 1353.008031 [cm-1]
|
|
( 0.603154 -0.291863 0.250470 -0.321431 -0.000000 -0.000000 )
|
|
( -0.367258 0.361758 -0.345284 0.000001 0.000000 0.000000 )
|
|
freq ( 6) = 44.899213 [THz] = 1497.676525 [cm-1]
|
|
( 0.410965 0.022848 -0.688448 0.136764 0.000000 0.000000 )
|
|
( -0.265697 0.149685 0.494894 -0.000001 -0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.1833 0.3176 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 5.181966 [THz] = 172.851777 [cm-1]
|
|
( 0.000000 -0.000000 0.000000 -0.000000 0.524478 -0.000048 )
|
|
( 0.000000 -0.000000 0.000000 -0.000000 0.851424 0.000000 )
|
|
freq ( 2) = 16.283919 [THz] = 543.173057 [cm-1]
|
|
( 0.593423 -0.133018 0.295579 -0.215890 0.000000 -0.000000 )
|
|
( 0.545938 -0.255135 0.364743 -0.000011 -0.000000 0.000000 )
|
|
freq ( 3) = 19.965589 [THz] = 665.980354 [cm-1]
|
|
( -0.000000 0.000000 0.000000 0.000000 0.903117 -0.000082 )
|
|
( -0.000000 0.000000 0.000000 -0.000000 -0.429394 0.000000 )
|
|
freq ( 4) = 25.144009 [THz] = 838.713866 [cm-1]
|
|
( -0.350479 -0.136807 0.523942 -0.213374 -0.000000 0.000000 )
|
|
( -0.308279 0.254005 0.615509 -0.000019 0.000000 0.000000 )
|
|
freq ( 5) = 40.440823 [THz] = 1348.960660 [cm-1]
|
|
( 0.572595 -0.340701 0.211117 -0.349471 0.000000 -0.000000 )
|
|
( -0.309348 0.404328 -0.360804 0.000011 -0.000000 0.000000 )
|
|
freq ( 6) = 44.137785 [THz] = 1472.278022 [cm-1]
|
|
( 0.415040 0.010722 -0.690749 0.156588 -0.000000 0.000000 )
|
|
( -0.250130 0.175243 0.482387 -0.000015 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.2000 0.3464 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 5.433100 [THz] = 181.228722 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.480568 -0.000043 )
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.876957 0.000000 )
|
|
freq ( 2) = 17.705399 [THz] = 590.588540 [cm-1]
|
|
( -0.587760 0.145446 -0.281025 0.238176 0.000000 -0.000000 )
|
|
( -0.532076 0.280992 -0.368265 0.000001 -0.000000 0.000000 )
|
|
freq ( 3) = 19.500782 [THz] = 650.476073 [cm-1]
|
|
( 0.000000 -0.000000 0.000000 -0.000000 0.921004 -0.000082 )
|
|
( 0.000000 -0.000000 0.000000 -0.000000 -0.389554 0.000000 )
|
|
freq ( 4) = 26.656600 [THz] = 889.168459 [cm-1]
|
|
( 0.350005 0.157486 -0.497291 0.239872 -0.000000 0.000000 )
|
|
( 0.293416 -0.289047 -0.614993 0.000002 0.000000 0.000000 )
|
|
freq ( 5) = 40.355250 [THz] = 1346.106232 [cm-1]
|
|
( 0.528390 -0.399306 0.171107 -0.367719 -0.000000 0.000000 )
|
|
( -0.232563 0.442578 -0.383279 0.000001 0.000000 0.000000 )
|
|
freq ( 6) = 43.283444 [THz] = 1443.780281 [cm-1]
|
|
( 0.418906 -0.016324 -0.694336 0.182062 0.000000 -0.000000 )
|
|
( -0.224500 0.209771 0.463247 -0.000001 -0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.2166 0.3753 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 5.629457 [THz] = 187.778462 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 -0.430526 0.000035 )
|
|
( -0.000000 0.000000 -0.000000 -0.000000 -0.902578 0.000000 )
|
|
freq ( 2) = 19.072672 [THz] = 636.195844 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 -0.938421 0.000076 )
|
|
( -0.000000 0.000000 -0.000000 -0.000000 0.345495 0.000000 )
|
|
freq ( 3) = 19.095839 [THz] = 636.968637 [cm-1]
|
|
( 0.580547 -0.158278 0.262851 -0.262087 -0.000000 0.000000 )
|
|
( 0.515405 -0.308982 0.372854 0.000030 0.000000 0.000000 )
|
|
freq ( 4) = 28.001885 [THz] = 934.042330 [cm-1]
|
|
( -0.348982 -0.179020 0.464812 -0.265366 0.000000 0.000000 )
|
|
( -0.275578 0.325589 0.614608 0.000050 0.000000 0.000000 )
|
|
freq ( 5) = 40.294163 [THz] = 1344.068602 [cm-1]
|
|
( 0.452459 -0.478202 0.144615 -0.366481 -0.000000 -0.000000 )
|
|
( -0.122590 0.469492 -0.419441 -0.000034 0.000000 0.000000 )
|
|
freq ( 6) = 42.357799 [THz] = 1412.904097 [cm-1]
|
|
( 0.416022 -0.083399 -0.698389 0.222398 0.000000 0.000000 )
|
|
( -0.171641 0.263360 0.428886 0.000035 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.2333 0.4042 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 5.771319 [THz] = 192.510464 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 -0.374750 0.000024 )
|
|
( -0.000000 0.000000 -0.000000 -0.000000 -0.927126 0.000000 )
|
|
freq ( 2) = 18.693905 [THz] = 623.561545 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 -0.954620 0.000062 )
|
|
( -0.000000 0.000000 -0.000000 -0.000000 0.297827 0.000000 )
|
|
freq ( 3) = 20.444666 [THz] = 681.960641 [cm-1]
|
|
( 0.571253 -0.171876 0.239558 -0.288181 -0.000000 0.000000 )
|
|
( 0.494438 -0.340079 0.378906 0.000001 0.000000 0.000000 )
|
|
freq ( 4) = 29.183569 [THz] = 973.459083 [cm-1]
|
|
( -0.346634 -0.200230 0.426006 -0.287929 0.000000 -0.000000 )
|
|
( -0.255147 0.363083 0.615174 0.000002 0.000000 0.000000 )
|
|
freq ( 5) = 40.189516 [THz] = 1340.577953 [cm-1]
|
|
( 0.265758 -0.591404 0.194669 -0.321104 -0.000000 0.000000 )
|
|
( 0.065670 0.443421 -0.487520 -0.000002 0.000000 0.000000 )
|
|
freq ( 6) = 41.437268 [THz] = 1382.198481 [cm-1]
|
|
( -0.334118 0.287130 0.674068 -0.331988 -0.000000 0.000000 )
|
|
( 0.001787 -0.346722 -0.348021 -0.000001 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.2500 0.4331 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 5.862276 [THz] = 195.544489 [cm-1]
|
|
( 0.000000 -0.000000 0.000000 -0.000000 -0.314199 0.000010 )
|
|
( 0.000000 -0.000000 0.000000 0.000000 -0.949357 0.000000 )
|
|
freq ( 2) = 18.374127 [THz] = 612.894902 [cm-1]
|
|
( 0.000000 -0.000000 0.000000 -0.000000 -0.968888 0.000031 )
|
|
( 0.000000 -0.000000 0.000000 0.000000 0.247502 0.000000 )
|
|
freq ( 3) = 21.737063 [THz] = 725.070390 [cm-1]
|
|
( 0.559208 -0.186428 0.208927 -0.316924 0.000000 -0.000000 )
|
|
( 0.466787 -0.375180 0.387026 0.000001 0.000000 0.000000 )
|
|
freq ( 4) = 30.209413 [THz] = 1007.677552 [cm-1]
|
|
( -0.341278 -0.219376 0.380568 -0.304604 0.000000 -0.000000 )
|
|
( -0.233253 0.401328 0.618318 0.000001 0.000000 0.000000 )
|
|
freq ( 5) = 39.717480 [THz] = 1324.832516 [cm-1]
|
|
( -0.144233 -0.564610 0.443353 -0.242199 -0.000000 0.000000 )
|
|
( 0.280224 0.192643 -0.538102 -0.000001 0.000000 0.000000 )
|
|
freq ( 6) = 40.854544 [THz] = 1362.760890 [cm-1]
|
|
( 0.335737 0.401011 0.245879 -0.645871 -0.000000 0.000000 )
|
|
( -0.430453 -0.034044 -0.249833 -0.000000 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.2666 0.4619 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 5.909638 [THz] = 197.124318 [cm-1]
|
|
( 0.000000 -0.000000 0.000000 -0.000000 -0.250372 -0.000007 )
|
|
( 0.000000 -0.000000 0.000000 0.000000 -0.968150 0.000000 )
|
|
freq ( 2) = 18.119033 [THz] = 604.385877 [cm-1]
|
|
( 0.000000 -0.000000 0.000000 -0.000000 -0.980655 -0.000028 )
|
|
( 0.000000 -0.000000 0.000000 0.000000 0.195745 0.000000 )
|
|
freq ( 3) = 22.951218 [THz] = 765.570231 [cm-1]
|
|
( -0.543372 0.202332 -0.167266 0.348628 -0.000000 -0.000000 )
|
|
( -0.428164 0.415210 -0.398202 -0.000001 0.000000 0.000000 )
|
|
freq ( 4) = 31.087977 [THz] = 1036.983299 [cm-1]
|
|
( 0.329645 0.233265 -0.327542 0.311222 -0.000000 -0.000000 )
|
|
( 0.211327 -0.441651 -0.626948 -0.000002 0.000000 0.000000 )
|
|
freq ( 5) = 38.742682 [THz] = 1292.316783 [cm-1]
|
|
( 0.334626 0.429267 -0.570120 0.254992 0.000000 -0.000000 )
|
|
( -0.279989 0.010401 0.484969 0.000001 0.000000 0.000000 )
|
|
freq ( 6) = 40.760373 [THz] = 1359.619684 [cm-1]
|
|
( 0.571261 -0.009235 -0.078237 -0.604655 -0.000000 0.000000 )
|
|
( -0.309459 0.332271 -0.309318 -0.000001 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.2833 0.4908 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 5.924146 [THz] = 197.608239 [cm-1]
|
|
( 0.000000 -0.000000 0.000000 -0.000000 -0.185153 -0.000027 )
|
|
( 0.000000 -0.000000 0.000000 -0.000000 -0.982710 0.000000 )
|
|
freq ( 2) = 17.929922 [THz] = 598.077835 [cm-1]
|
|
( 0.000000 -0.000000 0.000000 -0.000000 -0.989591 -0.000143 )
|
|
( 0.000000 -0.000000 0.000000 -0.000000 0.143910 0.000000 )
|
|
freq ( 3) = 24.053000 [THz] = 802.321705 [cm-1]
|
|
( -0.522267 0.219637 -0.108672 0.382542 0.000000 0.000000 )
|
|
( -0.371351 0.459860 -0.414097 0.000009 0.000000 0.000000 )
|
|
freq ( 4) = 31.820971 [THz] = 1061.433339 [cm-1]
|
|
( 0.304911 0.235470 -0.263827 0.300400 0.000000 0.000000 )
|
|
( 0.190204 -0.488422 -0.645759 0.000015 0.000000 0.000000 )
|
|
freq ( 5) = 37.650361 [THz] = 1255.880845 [cm-1]
|
|
( 0.397239 0.394181 -0.598118 0.303080 -0.000000 -0.000000 )
|
|
( -0.233664 0.087230 0.418344 -0.000010 0.000000 0.000000 )
|
|
freq ( 6) = 40.804700 [THz] = 1361.098292 [cm-1]
|
|
( 0.556993 -0.158369 -0.165886 -0.558889 0.000000 0.000000 )
|
|
( -0.186652 0.406912 -0.352685 0.000008 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.3000 0.5197 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 5.918841 [THz] = 197.431279 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 -0.120529 -0.000049 )
|
|
( -0.000000 0.000000 -0.000000 0.000000 -0.992710 0.000000 )
|
|
freq ( 2) = 17.803913 [THz] = 593.874623 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 -0.995638 -0.000403 )
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.093304 0.000000 )
|
|
freq ( 3) = 24.985722 [THz] = 833.433991 [cm-1]
|
|
( -0.494004 0.237034 -0.024339 0.414645 0.000000 0.000000 )
|
|
( -0.285242 0.504517 -0.437437 0.000177 0.000000 0.000000 )
|
|
freq ( 4) = 32.386993 [THz] = 1080.313809 [cm-1]
|
|
( 0.252404 0.211083 -0.181818 0.256609 0.000000 0.000000 )
|
|
( 0.166093 -0.550729 -0.679663 0.000275 0.000000 0.000000 )
|
|
freq ( 5) = 36.639273 [THz] = 1222.154610 [cm-1]
|
|
( 0.438881 0.413804 -0.595539 0.367860 -0.000000 -0.000000 )
|
|
( -0.170347 0.110621 0.323894 -0.000131 0.000000 0.000000 )
|
|
freq ( 6) = 40.870647 [THz] = 1363.298040 [cm-1]
|
|
( 0.532668 -0.223933 -0.218506 -0.531982 0.000000 0.000000 )
|
|
( -0.105216 0.423988 -0.380175 0.000154 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.3166 0.5485 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 5.907239 [THz] = 197.044276 [cm-1]
|
|
( 0.000000 -0.000000 -0.000000 -0.000000 0.058313 0.000072 )
|
|
( 0.000000 -0.000000 0.000000 -0.000000 0.998298 0.000000 )
|
|
freq ( 2) = 17.734733 [THz] = 591.567014 [cm-1]
|
|
( 0.000000 -0.000000 -0.000000 -0.000000 0.998984 0.001241 )
|
|
( 0.000000 -0.000000 0.000000 -0.000000 -0.045040 0.000000 )
|
|
freq ( 3) = 25.653286 [THz] = 855.701506 [cm-1]
|
|
( -0.457935 0.248292 0.094015 0.433218 0.000000 0.000000 )
|
|
( -0.159264 0.533204 -0.471655 0.000125 0.000000 0.000000 )
|
|
freq ( 4) = 32.722256 [THz] = 1091.496976 [cm-1]
|
|
( 0.147492 0.132116 -0.077466 0.152511 0.000000 0.000000 )
|
|
( 0.118228 -0.634372 -0.717722 0.000191 0.000000 0.000000 )
|
|
freq ( 5) = 35.910575 [THz] = 1197.847841 [cm-1]
|
|
( 0.473711 0.464331 -0.567761 0.439220 -0.000000 -0.000000 )
|
|
( -0.085900 0.079224 0.176272 -0.000047 0.000000 0.000000 )
|
|
freq ( 6) = 40.922382 [THz] = 1365.023740 [cm-1]
|
|
( 0.512474 -0.261030 -0.257545 -0.512288 0.000000 -0.000000 )
|
|
( -0.045646 0.422770 -0.399559 0.000106 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.3333 0.5774 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 5.901252 [THz] = 196.844573 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 0.000056 -0.000097 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 )
|
|
freq ( 2) = 17.713827 [THz] = 590.869671 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 0.499819 -0.866130 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.000087 0.000000 )
|
|
freq ( 3) = 25.910712 [THz] = 864.288320 [cm-1]
|
|
( 0.466325 -0.124956 -0.125202 -0.466081 0.000000 -0.000000 )
|
|
( 0.133549 -0.499272 0.499003 0.133820 0.000000 0.000000 )
|
|
freq ( 4) = 32.799126 [THz] = 1094.061064 [cm-1]
|
|
( 0.000014 -0.000393 0.000249 0.000156 -0.000000 0.000000 )
|
|
( 0.182817 -0.682968 -0.683065 -0.183180 0.000000 0.000000 )
|
|
freq ( 5) = 35.662767 [THz] = 1189.581849 [cm-1]
|
|
( 0.022553 0.706695 -0.706793 0.022735 -0.000000 0.000000 )
|
|
( -0.000100 -0.000198 -0.000314 -0.000084 0.000000 0.000000 )
|
|
freq ( 6) = 40.942038 [THz] = 1365.679374 [cm-1]
|
|
( 0.554013 -0.148504 -0.148505 -0.554009 -0.000000 0.000000 )
|
|
( -0.107045 0.399473 -0.399407 -0.107110 0.000000 0.000000 )
|
|
**************************************************************************
|