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) = 3.612036 [THz] = 120.484548 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.341094 0.000000 )
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( 0.000000 0.000000 0.000000 0.000000 -0.940029 0.000000 )
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freq ( 2) = 16.376368 [THz] = 546.256852 [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) = 17.913899 [THz] = 597.543358 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.962947 0.000000 )
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( 0.000000 0.000000 0.000000 0.000000 0.269690 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] = 1297.846465 [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) = 3.580379 [THz] = 119.428604 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.331086 0.109482 )
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( 0.000000 0.000000 0.000000 0.000000 -0.937228 0.000000 )
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freq ( 2) = 16.320624 [THz] = 544.397422 [cm-1]
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( -0.356294 0.049989 0.617119 -0.086583 -0.000000 0.000000 )
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( 0.329656 -0.109009 -0.570981 0.188809 0.000000 0.000000 )
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freq ( 3) = 17.961037 [THz] = 599.115721 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.912552 0.301758 )
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( 0.000000 0.000000 0.000000 0.000000 0.276026 0.000000 )
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freq ( 4) = 35.226634 [THz] = 1175.034024 [cm-1]
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( -0.124700 0.283410 -0.071996 0.163627 -0.000000 0.000000 )
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( -0.767888 0.253921 -0.443341 0.146601 0.000000 0.000000 )
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freq ( 5) = 38.930231 [THz] = 1298.572713 [cm-1]
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( 0.386687 -0.054253 -0.669761 0.093969 -0.000000 0.000000 )
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( 0.296508 -0.098047 -0.513566 0.169823 0.000000 0.000000 )
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freq ( 6) = 40.083654 [THz] = 1337.046762 [cm-1]
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( -0.334484 0.760193 -0.193115 0.438897 0.000000 -0.000000 )
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( 0.233004 -0.077048 0.134525 -0.044484 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) = 3.487413 [THz] = 116.327582 [cm-1]
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( 0.000000 0.000000 -0.000000 -0.000000 -0.301857 -0.213589 )
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( -0.000000 -0.000000 0.000000 0.000000 0.929119 0.000000 )
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freq ( 2) = 16.154166 [THz] = 538.844983 [cm-1]
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( 0.310553 0.181374 -0.537893 -0.314149 -0.000000 -0.000000 )
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( -0.342378 -0.058631 0.593017 0.101552 -0.000000 0.000000 )
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freq ( 3) = 18.100002 [THz] = 603.751094 [cm-1]
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( -0.000000 -0.000000 0.000000 0.000000 -0.780326 -0.552145 )
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( 0.000000 0.000000 -0.000000 -0.000000 -0.293645 0.000000 )
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freq ( 4) = 34.384299 [THz] = 1146.936763 [cm-1]
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( 0.266515 -0.325265 0.153872 -0.187792 0.000000 -0.000000 )
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( 0.746219 0.127787 0.430830 0.073778 0.000000 0.000000 )
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freq ( 5) = 38.994709 [THz] = 1300.723483 [cm-1]
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( 0.337290 0.196990 -0.584204 -0.341196 0.000000 0.000000 )
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( 0.307660 0.052686 -0.532882 -0.091254 -0.000000 0.000000 )
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freq ( 6) = 40.696882 [THz] = 1357.501876 [cm-1]
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( -0.504475 0.615681 -0.291259 0.355463 -0.000000 -0.000000 )
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( 0.336340 0.057597 0.194186 0.033254 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) = 3.338791 [THz] = 111.370081 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.255608 0.307705 )
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( 0.000000 0.000000 0.000000 0.000000 -0.916506 0.000000 )
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freq ( 2) = 15.879289 [THz] = 529.676077 [cm-1]
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( -0.324551 -0.154393 0.562138 0.267417 0.000000 0.000000 )
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( 0.346128 -0.032011 -0.599512 0.055445 0.000000 0.000000 )
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freq ( 3) = 18.323818 [THz] = 611.216784 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.605545 0.728966 )
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( 0.000000 0.000000 0.000000 0.000000 0.319254 0.000000 )
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freq ( 4) = 33.255702 [THz] = 1109.290813 [cm-1]
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( -0.180420 0.450729 -0.104166 0.260228 0.000000 0.000000 )
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( -0.714094 0.066042 -0.412283 0.038130 0.000000 0.000000 )
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freq ( 5) = 39.099481 [THz] = 1304.218296 [cm-1]
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( -0.352910 -0.167884 0.611258 0.290784 -0.000000 -0.000000 )
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( -0.310555 0.028721 0.537897 -0.049747 0.000000 0.000000 )
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freq ( 6) = 41.444015 [THz] = 1382.423553 [cm-1]
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( 0.285238 -0.712587 0.164682 -0.411413 0.000000 0.000000 )
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( -0.399367 0.036935 -0.230575 0.021324 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) = 3.142891 [THz] = 104.835563 [cm-1]
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( -0.000000 -0.000000 0.000000 0.000000 -0.195461 -0.388461 )
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( 0.000000 0.000000 -0.000000 -0.000000 0.900496 0.000000 )
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freq ( 2) = 15.499593 [THz] = 517.010756 [cm-1]
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( -0.271485 -0.235032 0.470227 0.407088 -0.000000 -0.000000 )
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( 0.347929 0.000880 -0.602631 -0.001525 -0.000000 0.000000 )
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freq ( 3) = 18.621965 [THz] = 621.161877 [cm-1]
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( 0.000000 0.000000 -0.000000 -0.000000 -0.421169 -0.837037 )
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( -0.000000 -0.000000 0.000000 0.000000 -0.349264 0.000000 )
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freq ( 4) = 31.951628 [THz] = 1065.791574 [cm-1]
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( -0.245313 0.462650 -0.141631 0.267111 0.000000 0.000000 )
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( -0.689764 -0.001745 -0.398235 -0.001008 0.000000 0.000000 )
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freq ( 5) = 39.240742 [THz] = 1308.930246 [cm-1]
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( 0.295674 0.255973 -0.512123 -0.443359 0.000000 0.000000 )
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( 0.311535 0.000788 -0.539594 -0.001365 0.000000 0.000000 )
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freq ( 6) = 42.214785 [THz] = 1408.133656 [cm-1]
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( -0.350027 0.660136 -0.202088 0.381130 -0.000000 -0.000000 )
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( 0.437836 0.001108 0.252785 0.000640 -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) = 2.909639 [THz] = 97.055119 [cm-1]
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( -0.000000 -0.000000 0.000000 0.000000 -0.124912 -0.453862 )
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( 0.000000 0.000000 -0.000000 -0.000000 0.882273 0.000000 )
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freq ( 2) = 15.019764 [THz] = 501.005411 [cm-1]
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( -0.197952 -0.299143 0.342862 0.518131 -0.000000 -0.000000 )
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( 0.346461 0.035960 -0.600089 -0.062284 -0.000000 0.000000 )
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freq ( 3) = 18.981640 [THz] = 633.159346 [cm-1]
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( 0.000000 0.000000 -0.000000 -0.000000 -0.245362 -0.891513 )
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( -0.000000 -0.000000 0.000000 0.000000 -0.380792 0.000000 )
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freq ( 4) = 30.518546 [THz] = 1017.989125 [cm-1]
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( -0.320400 0.444287 -0.184983 0.256509 0.000000 0.000000 )
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( -0.667201 -0.069250 -0.385209 -0.039982 0.000000 0.000000 )
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freq ( 5) = 39.413585 [THz] = 1314.695671 [cm-1]
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( 0.216000 0.326418 -0.374124 -0.565373 0.000000 0.000000 )
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( 0.309456 0.032119 -0.535994 -0.055632 0.000000 0.000000 )
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freq ( 6) = 42.963483 [THz] = 1433.107531 [cm-1]
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( -0.428538 0.594237 -0.247416 0.343083 -0.000000 -0.000000 )
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( 0.459309 0.047673 0.265182 0.027524 -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) = 2.649410 [THz] = 88.374815 [cm-1]
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( -0.000000 -0.000000 0.000000 0.000000 -0.047376 -0.503112 )
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( 0.000000 0.000000 -0.000000 -0.000000 0.862922 0.000000 )
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freq ( 2) = 14.445279 [THz] = 481.842646 [cm-1]
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( -0.168004 -0.316444 0.290991 0.548097 -0.000000 -0.000000 )
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( 0.348594 0.010974 -0.603783 -0.019007 -0.000000 0.000000 )
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freq ( 3) = 19.388970 [THz] = 646.746408 [cm-1]
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( 0.000000 0.000000 -0.000000 -0.000000 -0.085430 -0.907224 )
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( -0.000000 -0.000000 0.000000 0.000000 -0.411881 0.000000 )
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freq ( 4) = 28.977546 [THz] = 966.586883 [cm-1]
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( -0.319406 0.464872 -0.184409 0.268394 0.000000 0.000000 )
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( -0.656845 -0.020678 -0.379230 -0.011938 0.000000 0.000000 )
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freq ( 5) = 39.612326 [THz] = 1321.324968 [cm-1]
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( 0.183719 0.346044 -0.318210 -0.599366 0.000000 0.000000 )
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( 0.310492 0.009774 -0.537788 -0.016930 0.000000 0.000000 )
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freq ( 6) = 43.669956 [THz] = 1456.672938 [cm-1]
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( -0.408854 0.595057 -0.236052 0.343556 0.000000 -0.000000 )
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( 0.478037 0.015049 0.275995 0.008688 -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) = 2.372203 [THz] = 79.128182 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.034077 0.536313 )
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( 0.000000 0.000000 0.000000 0.000000 -0.843331 0.000000 )
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freq ( 2) = 13.782138 [THz] = 459.722634 [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) = 19.829961 [THz] = 661.456308 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.056902 0.895531 )
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( 0.000000 0.000000 0.000000 0.000000 0.441347 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] = 1328.613183 [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) = 2.087137 [THz] = 69.619395 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.116831 0.554150 )
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( 0.000000 0.000000 0.000000 0.000000 -0.824177 0.000000 )
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freq ( 2) = 13.036650 [THz] = 434.855825 [cm-1]
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( -0.055429 -0.352993 0.096006 0.611402 0.000000 -0.000000 )
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( 0.349506 0.013005 -0.605362 -0.022525 0.000000 0.000000 )
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freq ( 3) = 20.291143 [THz] = 676.839690 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.182248 0.864434 )
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( 0.000000 0.000000 0.000000 0.000000 0.468550 0.000000 )
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freq ( 4) = 25.612154 [THz] = 854.329483 [cm-1]
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( 0.388054 -0.436575 0.224043 -0.252057 -0.000000 0.000000 )
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( 0.638945 0.023775 0.368895 0.013726 0.000000 0.000000 )
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freq ( 5) = 40.062751 [THz] = 1336.349528 [cm-1]
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( 0.060905 0.387864 -0.105491 -0.671801 0.000000 -0.000000 )
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( 0.309385 0.011512 -0.535871 -0.019940 0.000000 0.000000 )
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freq ( 6) = 44.920277 [THz] = 1498.379157 [cm-1]
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( -0.470209 0.529002 -0.271475 0.305420 -0.000000 0.000000 )
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( 0.498714 0.018557 0.287933 0.010714 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) = 1.802217 [THz] = 60.115500 [cm-1]
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( -0.000000 -0.000000 0.000000 0.000000 0.198718 -0.557646 )
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( 0.000000 -0.000000 -0.000000 0.000000 0.805942 0.000000 )
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freq ( 2) = 12.215263 [THz] = 407.457323 [cm-1]
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( -0.046960 -0.353719 0.081336 0.612658 0.000000 -0.000000 )
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( 0.348596 -0.034041 -0.603786 0.058961 -0.000000 0.000000 )
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freq ( 3) = 20.759938 [THz] = 692.476985 [cm-1]
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( -0.000000 0.000000 -0.000000 -0.000000 0.292009 -0.819442 )
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( -0.000000 0.000000 0.000000 -0.000000 -0.493199 0.000000 )
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freq ( 4) = 23.800250 [THz] = 793.890887 [cm-1]
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( 0.361060 -0.467375 0.208458 -0.269839 0.000000 -0.000000 )
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( 0.630402 -0.061560 0.363963 -0.035542 -0.000000 0.000000 )
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freq ( 5) = 40.301819 [THz] = 1344.323986 [cm-1]
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( 0.051727 0.389625 -0.089593 -0.674851 -0.000000 0.000000 )
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( 0.307594 -0.030037 -0.532769 0.052026 0.000000 0.000000 )
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freq ( 6) = 45.453919 [THz] = 1516.179522 [cm-1]
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( -0.429726 0.556260 -0.248102 0.321157 0.000000 -0.000000 )
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( 0.503481 -0.049166 0.290685 -0.028386 -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) = 1.524291 [THz] = 50.844865 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.277967 0.547993 )
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( 0.000000 0.000000 0.000000 0.000000 -0.788948 0.000000 )
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freq ( 2) = 11.324468 [THz] = 377.743601 [cm-1]
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( 0.150671 -0.322909 -0.260970 0.559295 -0.000000 0.000000 )
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( 0.333389 0.108993 -0.577448 -0.188781 0.000000 0.000000 )
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freq ( 3) = 21.224838 [THz] = 707.984391 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.387714 0.764351 )
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( 0.000000 0.000000 0.000000 0.000000 0.515214 0.000000 )
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freq ( 4) = 21.909004 [THz] = 730.805713 [cm-1]
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( 0.541095 -0.248995 0.312401 -0.143757 0.000000 -0.000000 )
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( 0.597542 0.195351 0.344991 0.112786 0.000000 0.000000 )
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freq ( 5) = 40.541962 [THz] = 1352.334281 [cm-1]
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( -0.166372 0.356559 0.288165 -0.617578 -0.000000 0.000000 )
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( 0.293249 0.095870 -0.507923 -0.166052 0.000000 0.000000 )
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freq ( 6) = 45.921034 [THz] = 1531.760823 [cm-1]
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( -0.635036 0.292224 -0.366638 0.168715 0.000000 -0.000000 )
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( 0.485901 0.158853 0.280535 0.091714 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) = 1.259106 [THz] = 41.999271 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.353135 0.526445 )
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( 0.000000 0.000000 0.000000 0.000000 -0.773402 0.000000 )
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freq ( 2) = 10.370729 [THz] = 345.930300 [cm-1]
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( 0.160411 -0.317652 -0.277840 0.550190 0.000000 -0.000000 )
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( 0.344608 0.067901 -0.596879 -0.117608 0.000000 0.000000 )
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freq ( 3) = 19.943481 [THz] = 665.242918 [cm-1]
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( -0.531276 0.277995 -0.306732 0.160500 0.000000 -0.000000 )
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( -0.613084 -0.120801 -0.353964 -0.069744 0.000000 0.000000 )
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freq ( 4) = 21.675472 [THz] = 723.015912 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 -0.470771 0.701814 )
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( 0.000000 0.000000 0.000000 0.000000 0.534633 0.000000 )
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freq ( 5) = 40.777444 [THz] = 1360.189106 [cm-1]
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( 0.177545 -0.351582 -0.307517 0.608957 -0.000000 0.000000 )
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( -0.302196 -0.059544 0.523420 0.103133 0.000000 0.000000 )
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freq ( 6) = 46.316941 [THz] = 1544.966861 [cm-1]
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( -0.616619 0.322651 -0.356005 0.186283 -0.000000 0.000000 )
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( 0.505715 0.099645 0.291975 0.057530 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
|
|
**************************************************************************
|
|
freq ( 1) = 1.011431 [THz] = 33.737706 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.423043 0.494272 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.759427 0.000000 )
|
|
freq ( 2) = 9.360428 [THz] = 312.230265 [cm-1]
|
|
( 0.099858 0.341095 -0.172958 -0.590793 -0.000000 0.000000 )
|
|
( -0.267185 0.228681 0.462778 -0.396088 0.000000 0.000000 )
|
|
freq ( 3) = 17.909103 [THz] = 597.383373 [cm-1]
|
|
( -0.154177 0.582731 -0.089014 0.336440 0.000000 -0.000000 )
|
|
( -0.472410 0.404331 -0.272746 0.233441 0.000000 0.000000 )
|
|
freq ( 4) = 22.102597 [THz] = 737.263275 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.542392 0.633716 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.551557 0.000000 )
|
|
freq ( 5) = 41.002938 [THz] = 1367.710807 [cm-1]
|
|
( 0.110769 0.378366 -0.191858 -0.655350 0.000000 -0.000000 )
|
|
( 0.233632 -0.199963 -0.404662 0.346347 0.000000 0.000000 )
|
|
freq ( 6) = 46.635503 [THz] = 1555.592929 [cm-1]
|
|
( 0.177358 -0.670347 0.102398 -0.387025 0.000000 -0.000000 )
|
|
( -0.394164 0.337362 -0.227571 0.194776 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.1750 0.1010 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 0.785176 [THz] = 26.190657 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.486723 0.452723 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.747089 0.000000 )
|
|
freq ( 2) = 8.299988 [THz] = 276.857799 [cm-1]
|
|
( 0.180935 -0.305430 -0.313389 0.529020 0.000000 -0.000000 )
|
|
( 0.351871 -0.012735 -0.609458 0.022057 0.000000 0.000000 )
|
|
freq ( 3) = 15.811803 [THz] = 527.424975 [cm-1]
|
|
( -0.510729 0.324911 -0.294869 0.187587 0.000000 -0.000000 )
|
|
( -0.618941 0.022400 -0.357345 0.012933 0.000000 0.000000 )
|
|
freq ( 4) = 22.498071 [THz] = 750.454881 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.603590 0.561427 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.566109 0.000000 )
|
|
freq ( 5) = 41.213614 [THz] = 1374.738183 [cm-1]
|
|
( 0.201116 -0.339497 -0.348343 0.588025 -0.000000 0.000000 )
|
|
( -0.306873 0.011106 0.531520 -0.019236 0.000000 0.000000 )
|
|
freq ( 6) = 46.868186 [THz] = 1563.354397 [cm-1]
|
|
( -0.583333 0.371099 -0.336787 0.214254 -0.000000 0.000000 )
|
|
( 0.521203 -0.018863 0.300917 -0.010890 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.1500 0.0866 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 0.583523 [THz] = 19.464236 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.543378 0.403028 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.736416 0.000000 )
|
|
freq ( 2) = 7.195695 [THz] = 240.022551 [cm-1]
|
|
( -0.233046 0.267306 0.403648 -0.462988 0.000000 0.000000 )
|
|
( -0.352472 0.000000 0.610500 -0.000000 0.000000 0.000000 )
|
|
freq ( 3) = 13.658062 [THz] = 455.583893 [cm-1]
|
|
( 0.545446 -0.267134 0.314913 -0.154230 0.000000 0.000000 )
|
|
( 0.617356 0.000000 0.356430 -0.000000 0.000000 0.000000 )
|
|
freq ( 4) = 22.854812 [THz] = 762.354454 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.655189 0.485960 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.578421 0.000000 )
|
|
freq ( 5) = 41.405132 [THz] = 1381.126530 [cm-1]
|
|
( -0.259513 0.297665 0.449490 -0.515570 0.000000 -0.000000 )
|
|
( 0.306674 0.000000 -0.531174 0.000000 0.000000 0.000000 )
|
|
freq ( 6) = 47.002398 [THz] = 1567.831245 [cm-1]
|
|
( -0.619421 0.303363 -0.357623 0.175147 -0.000000 0.000000 )
|
|
( 0.523726 0.000000 0.302373 -0.000000 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.1250 0.0722 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 0.409031 [THz] = 13.643809 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.592353 0.346390 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.727414 0.000000 )
|
|
freq ( 2) = 6.053790 [THz] = 201.932708 [cm-1]
|
|
( -0.348580 0.063466 0.603758 -0.109926 0.000000 0.000000 )
|
|
( -0.304546 -0.178089 0.527490 0.308459 0.000000 0.000000 )
|
|
freq ( 3) = 11.454925 [THz] = 382.095171 [cm-1]
|
|
( -0.602152 -0.090797 -0.347652 -0.052422 -0.000000 -0.000000 )
|
|
( -0.531554 -0.310836 -0.306893 -0.179461 0.000000 0.000000 )
|
|
freq ( 4) = 23.166754 [THz] = 772.759722 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.697854 0.408083 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.588615 0.000000 )
|
|
freq ( 5) = 41.573695 [THz] = 1386.749184 [cm-1]
|
|
( 0.388785 -0.070786 -0.673396 0.122605 0.000000 0.000000 )
|
|
( -0.264432 -0.154632 0.458010 0.267830 0.000000 0.000000 )
|
|
freq ( 6) = 47.018595 [THz] = 1568.371512 [cm-1]
|
|
( -0.680702 -0.102641 -0.393004 -0.059260 0.000000 0.000000 )
|
|
( 0.453598 0.265250 0.261885 0.153142 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.1000 0.0577 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 0.263728 [THz] = 8.797025 [cm-1]
|
|
( -0.000000 0.000000 0.000000 -0.000000 -0.633119 0.283991 )
|
|
( -0.000000 0.000000 0.000000 -0.000000 -0.720076 0.000000 )
|
|
freq ( 2) = 4.880616 [THz] = 162.799819 [cm-1]
|
|
( -0.290605 0.202224 0.503343 -0.350263 0.000000 -0.000000 )
|
|
( -0.352753 0.014822 0.610986 -0.025672 0.000000 0.000000 )
|
|
freq ( 3) = 9.210070 [THz] = 307.214877 [cm-1]
|
|
( -0.574286 0.206292 -0.331564 0.119103 -0.000000 0.000000 )
|
|
( -0.613982 0.025798 -0.354483 0.014894 -0.000000 0.000000 )
|
|
freq ( 4) = 23.428819 [THz] = 781.501270 [cm-1]
|
|
( -0.000000 -0.000000 -0.000000 0.000000 -0.732110 0.328395 )
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.596802 0.000000 )
|
|
freq ( 5) = 41.716072 [THz] = 1391.498396 [cm-1]
|
|
( 0.324554 -0.225848 -0.562144 0.391181 0.000000 -0.000000 )
|
|
( -0.305765 0.012847 0.529600 -0.022252 -0.000000 0.000000 )
|
|
freq ( 6) = 46.884512 [THz] = 1563.898971 [cm-1]
|
|
( 0.646891 -0.232373 0.373483 -0.134161 -0.000000 0.000000 )
|
|
( -0.526351 0.022116 -0.303889 0.012769 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.0750 0.0433 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 0.149184 [THz] = 4.976245 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.665251 0.217000 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.714389 0.000000 )
|
|
freq ( 2) = 3.682389 [THz] = 122.831274 [cm-1]
|
|
( -0.331975 0.122428 0.574997 -0.212051 -0.000000 0.000000 )
|
|
( -0.352403 -0.024826 0.610380 0.043000 0.000000 0.000000 )
|
|
freq ( 3) = 6.931705 [THz] = 231.216802 [cm-1]
|
|
( -0.603782 0.094667 -0.348594 0.054656 0.000000 -0.000000 )
|
|
( -0.612067 -0.043119 -0.353377 -0.024895 0.000000 0.000000 )
|
|
freq ( 4) = 23.636885 [THz] = 788.441615 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.758360 0.247372 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.603073 0.000000 )
|
|
freq ( 5) = 41.829595 [THz] = 1395.285110 [cm-1]
|
|
( 0.371146 -0.136873 -0.642843 0.237072 -0.000000 0.000000 )
|
|
( -0.305049 -0.021490 0.528360 0.037222 0.000000 0.000000 )
|
|
freq ( 6) = 46.542482 [THz] = 1552.490105 [cm-1]
|
|
( -0.678291 0.106349 -0.391612 0.061401 -0.000000 0.000000 )
|
|
( 0.526531 0.037093 0.303993 0.021416 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.0500 0.0289 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 0.066566 [THz] = 2.220408 [cm-1]
|
|
( 0.000000 -0.000000 -0.000000 0.000000 -0.688430 0.146573 )
|
|
( 0.000000 -0.000000 -0.000000 0.000000 -0.710339 0.000000 )
|
|
freq ( 2) = 2.465371 [THz] = 82.235911 [cm-1]
|
|
( -0.336028 0.110329 0.582018 -0.191095 -0.000000 0.000000 )
|
|
( -0.353211 0.012439 0.611779 -0.021545 -0.000000 0.000000 )
|
|
freq ( 3) = 4.629048 [THz] = 154.408427 [cm-1]
|
|
( -0.601489 0.111981 -0.347270 0.064652 0.000000 -0.000000 )
|
|
( -0.612540 0.021572 -0.353650 0.012454 0.000000 0.000000 )
|
|
freq ( 4) = 23.787767 [THz] = 793.474496 [cm-1]
|
|
( -0.000000 0.000000 0.000000 -0.000000 -0.776906 0.165410 )
|
|
( 0.000000 -0.000000 0.000000 -0.000000 0.607500 0.000000 )
|
|
freq ( 5) = 41.912179 [THz] = 1398.039803 [cm-1]
|
|
( -0.375962 0.123440 0.651185 -0.213805 0.000000 -0.000000 )
|
|
( 0.305450 -0.010757 -0.529054 0.018632 -0.000000 0.000000 )
|
|
freq ( 6) = 45.877797 [THz] = 1530.318572 [cm-1]
|
|
( -0.674435 0.125562 -0.389385 0.072493 -0.000000 0.000000 )
|
|
( 0.528229 -0.018603 0.304973 -0.010740 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.0250 0.0144 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 0.016680 [THz] = 0.556402 [cm-1]
|
|
( 0.000000 -0.000000 -0.000000 0.000000 -0.702426 0.073858 )
|
|
( 0.000000 0.000000 -0.000000 -0.000000 -0.707914 0.000000 )
|
|
freq ( 2) = 1.235819 [THz] = 41.222493 [cm-1]
|
|
( -0.350618 0.045703 0.607289 -0.079160 -0.000000 0.000000 )
|
|
( -0.353500 -0.003989 0.612280 0.006910 -0.000000 0.000000 )
|
|
freq ( 3) = 2.312839 [THz] = 77.148013 [cm-1]
|
|
( -0.611075 0.037588 -0.352804 0.021702 0.000000 -0.000000 )
|
|
( -0.612476 -0.006912 -0.353613 -0.003991 0.000000 0.000000 )
|
|
freq ( 4) = 23.879199 [THz] = 796.524354 [cm-1]
|
|
( -0.000000 0.000000 0.000000 -0.000000 -0.787954 0.082851 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.610135 0.000000 )
|
|
freq ( 5) = 41.962329 [THz] = 1399.712615 [cm-1]
|
|
( -0.392465 0.051158 0.679770 -0.088608 0.000000 -0.000000 )
|
|
( 0.305519 0.003448 -0.529175 -0.005972 -0.000000 0.000000 )
|
|
freq ( 6) = 44.623649 [THz] = 1488.484716 [cm-1]
|
|
( -0.684391 0.042098 -0.395134 0.024305 -0.000000 0.000000 )
|
|
( 0.528962 0.005969 0.305396 0.003446 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.0000 0.0000 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = -0.000023 [THz] = -0.000758 [cm-1]
|
|
( 0.707107 -0.000000 -0.000116 -0.000000 0.000000 0.000000 )
|
|
( 0.707107 0.000000 -0.000116 0.000000 0.000000 0.000000 )
|
|
freq ( 2) = -0.000000 [THz] = -0.000012 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.707107 0.000000 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.707107 0.000000 )
|
|
freq ( 3) = 0.000010 [THz] = 0.000323 [cm-1]
|
|
( -0.000116 0.000000 -0.707107 0.000000 0.000000 0.000000 )
|
|
( -0.000116 0.000000 -0.707107 0.000000 0.000000 0.000000 )
|
|
freq ( 4) = 23.909827 [THz] = 797.545989 [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) = 0.022231 [THz] = 0.741540 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.706028 0.000007 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.708183 0.000000 )
|
|
freq ( 2) = 1.461233 [THz] = 48.741494 [cm-1]
|
|
( -0.612274 -0.012900 -0.353578 0.006900 -0.000000 -0.000000 )
|
|
( -0.612264 0.000000 -0.353247 -0.015443 0.000000 0.000000 )
|
|
freq ( 3) = 2.652841 [THz] = 88.489245 [cm-1]
|
|
( -0.352612 -0.025608 0.611943 0.015245 -0.000000 0.000000 )
|
|
( -0.353764 0.000000 0.611760 0.030061 0.000000 0.000000 )
|
|
freq ( 4) = 23.869003 [THz] = 796.184230 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.792522 0.000008 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.609843 0.000000 )
|
|
freq ( 5) = 41.956779 [THz] = 1399.527504 [cm-1]
|
|
( -0.685264 -0.016567 -0.395786 0.007046 0.000000 0.000000 )
|
|
( 0.529155 0.000000 0.305218 0.016715 0.000000 0.000000 )
|
|
freq ( 6) = 44.876646 [THz] = 1496.923786 [cm-1]
|
|
( -0.395152 -0.025001 0.685457 0.018250 -0.000000 -0.000000 )
|
|
( 0.305471 0.000000 -0.528295 -0.025222 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.0333 0.0577 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 0.088571 [THz] = 2.954410 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.702769 0.000015 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.711418 0.000000 )
|
|
freq ( 2) = 2.948214 [THz] = 98.341821 [cm-1]
|
|
( 0.026242 0.611883 0.042096 0.351522 -0.000000 -0.000000 )
|
|
( 0.050499 0.609794 -0.000007 0.353796 0.000000 0.000000 )
|
|
freq ( 3) = 5.286231 [THz] = 176.329700 [cm-1]
|
|
( 0.016933 -0.353303 0.029843 0.610616 -0.000000 -0.000000 )
|
|
( -0.034811 -0.352830 -0.000013 0.612737 0.000000 0.000000 )
|
|
freq ( 4) = 23.747330 [THz] = 792.125668 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.795219 0.000017 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.606323 0.000000 )
|
|
freq ( 5) = 41.890777 [THz] = 1397.325910 [cm-1]
|
|
( 0.042457 0.683741 0.057714 0.391914 0.000000 0.000000 )
|
|
( -0.058514 -0.525832 0.000006 -0.306341 0.000000 0.000000 )
|
|
freq ( 6) = 46.128588 [THz] = 1538.684080 [cm-1]
|
|
( 0.011380 -0.396286 0.027287 0.685460 0.000000 0.000000 )
|
|
( 0.027600 0.304226 0.000011 -0.528122 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.0500 0.0866 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 0.197958 [THz] = 6.603181 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 -0.697253 0.000022 )
|
|
( -0.000000 0.000000 -0.000000 -0.000000 -0.716825 0.000000 )
|
|
freq ( 2) = 4.442401 [THz] = 148.182544 [cm-1]
|
|
( -0.611313 0.038218 -0.349332 0.061107 0.000000 -0.000000 )
|
|
( -0.606867 0.073344 -0.354123 -0.000004 0.000000 0.000000 )
|
|
freq ( 3) = 7.880958 [THz] = 262.880468 [cm-1]
|
|
( 0.353093 0.026012 -0.608333 0.045384 0.000000 -0.000000 )
|
|
( 0.351918 -0.052804 -0.613095 -0.000007 0.000000 0.000000 )
|
|
freq ( 4) = 23.547209 [THz] = 785.450348 [cm-1]
|
|
( 0.000000 -0.000000 0.000000 -0.000000 -0.799704 0.000025 )
|
|
( -0.000000 0.000000 0.000000 0.000000 0.600394 0.000000 )
|
|
freq ( 5) = 41.784400 [THz] = 1393.777570 [cm-1]
|
|
( 0.681275 -0.065086 0.386879 -0.087475 0.000000 0.000000 )
|
|
( -0.521314 0.089290 -0.307506 -0.000003 -0.000000 0.000000 )
|
|
freq ( 6) = 46.729519 [THz] = 1558.728959 [cm-1]
|
|
( 0.396919 0.016130 -0.685372 0.039731 -0.000000 -0.000000 )
|
|
( -0.302778 0.040373 0.526856 0.000006 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.0667 0.1155 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 0.348606 [THz] = 11.628238 [cm-1]
|
|
( 0.000000 -0.000000 0.000000 -0.000000 -0.689353 0.000028 )
|
|
( 0.000000 -0.000000 0.000000 0.000000 -0.724426 0.000000 )
|
|
freq ( 2) = 5.938778 [THz] = 198.096323 [cm-1]
|
|
( -0.610524 0.050014 -0.346362 0.079825 -0.000000 0.000000 )
|
|
( -0.602931 0.095761 -0.354576 -0.000006 -0.000000 0.000000 )
|
|
freq ( 3) = 10.418031 [THz] = 347.508108 [cm-1]
|
|
( 0.352822 0.035685 -0.604981 0.061653 -0.000000 0.000000 )
|
|
( 0.350516 -0.071666 -0.613549 -0.000010 -0.000000 0.000000 )
|
|
freq ( 4) = 23.272628 [THz] = 776.291324 [cm-1]
|
|
( 0.000000 0.000000 -0.000000 0.000000 -0.805966 0.000033 )
|
|
( 0.000000 -0.000000 -0.000000 -0.000000 0.591962 0.000000 )
|
|
freq ( 5) = 41.642991 [THz] = 1389.060665 [cm-1]
|
|
( -0.677558 0.089255 -0.379386 0.118246 0.000000 -0.000000 )
|
|
( 0.514369 -0.121734 0.309256 0.000005 -0.000000 0.000000 )
|
|
freq ( 6) = 46.978531 [THz] = 1567.035132 [cm-1]
|
|
( -0.397809 -0.020409 0.685309 -0.052108 -0.000000 0.000000 )
|
|
( 0.300737 -0.053270 -0.525059 -0.000009 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.0833 0.1444 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 0.537975 [THz] = 17.944907 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.678884 -0.000034 )
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.734245 0.000000 )
|
|
freq ( 2) = 7.434882 [THz] = 248.000954 [cm-1]
|
|
( -0.609476 0.061782 -0.342564 0.098478 -0.000000 0.000000 )
|
|
( -0.597994 0.118007 -0.355176 0.000015 -0.000000 0.000000 )
|
|
freq ( 3) = 12.879066 [THz] = 429.599402 [cm-1]
|
|
( -0.352503 -0.046118 0.600363 -0.078950 0.000000 -0.000000 )
|
|
( -0.348484 0.091756 0.614073 -0.000025 0.000000 0.000000 )
|
|
freq ( 4) = 22.929150 [THz] = 764.834133 [cm-1]
|
|
( -0.000000 -0.000000 0.000000 -0.000000 0.813979 -0.000041 )
|
|
( -0.000000 0.000000 0.000000 -0.000000 -0.580895 0.000000 )
|
|
freq ( 5) = 41.473819 [THz] = 1383.417686 [cm-1]
|
|
( 0.672299 -0.115477 0.368968 -0.150284 -0.000000 0.000000 )
|
|
( -0.504335 0.156305 -0.311723 0.000013 0.000000 0.000000 )
|
|
freq ( 6) = 46.995905 [THz] = 1567.614651 [cm-1]
|
|
( -0.398982 -0.024093 0.685300 -0.064661 -0.000000 0.000000 )
|
|
( 0.298013 -0.066557 -0.522660 0.000022 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.1000 0.1732 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 0.762738 [THz] = 25.442214 [cm-1]
|
|
( 0.000000 -0.000000 0.000000 -0.000000 0.665602 -0.000039 )
|
|
( 0.000000 -0.000000 0.000000 0.000000 0.746307 0.000000 )
|
|
freq ( 2) = 8.928891 [THz] = 297.835737 [cm-1]
|
|
( -0.608129 0.073457 -0.337889 0.117128 0.000000 -0.000000 )
|
|
( -0.592083 0.140096 -0.355958 -0.000010 0.000000 0.000000 )
|
|
freq ( 3) = 15.246425 [THz] = 508.565986 [cm-1]
|
|
( -0.352144 -0.057592 0.594225 -0.097408 0.000000 -0.000000 )
|
|
( -0.345655 0.113340 0.614624 0.000017 -0.000000 0.000000 )
|
|
freq ( 4) = 22.523889 [THz] = 751.316049 [cm-1]
|
|
( 0.000000 0.000000 -0.000000 0.000000 0.823704 -0.000048 )
|
|
( 0.000000 -0.000000 -0.000000 -0.000000 -0.567020 0.000000 )
|
|
freq ( 5) = 41.285863 [THz] = 1377.148144 [cm-1]
|
|
( 0.665126 -0.144067 0.355061 -0.183610 -0.000000 0.000000 )
|
|
( -0.490360 0.193207 -0.315101 -0.000009 -0.000000 0.000000 )
|
|
freq ( 6) = 46.838528 [THz] = 1562.365137 [cm-1]
|
|
( -0.400472 -0.027100 0.685400 -0.077419 -0.000000 0.000000 )
|
|
( 0.294489 -0.080399 -0.519551 -0.000015 -0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.1167 0.2021 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 1.018734 [THz] = 33.981305 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.649193 -0.000043 )
|
|
( -0.000000 0.000000 -0.000000 -0.000000 0.760624 0.000000 )
|
|
freq ( 2) = 10.418894 [THz] = 347.536889 [cm-1]
|
|
( -0.606398 0.085207 -0.332213 0.135964 -0.000000 0.000000 )
|
|
( -0.585160 0.162280 -0.356963 -0.000002 -0.000000 0.000000 )
|
|
freq ( 3) = 17.503380 [THz] = 583.849922 [cm-1]
|
|
( -0.351775 -0.070254 0.586186 -0.117386 -0.000000 0.000000 )
|
|
( -0.341758 0.136819 0.615149 0.000003 0.000000 0.000000 )
|
|
freq ( 4) = 22.065476 [THz] = 736.025062 [cm-1]
|
|
( -0.000000 -0.000000 0.000000 -0.000000 0.835081 -0.000056 )
|
|
( -0.000000 0.000000 0.000000 0.000000 -0.550126 0.000000 )
|
|
freq ( 5) = 41.089473 [THz] = 1370.597277 [cm-1]
|
|
( 0.655478 -0.175595 0.336915 -0.218174 -0.000000 0.000000 )
|
|
( -0.471263 0.232656 -0.319664 -0.000002 0.000000 0.000000 )
|
|
freq ( 6) = 46.536199 [THz] = 1552.280525 [cm-1]
|
|
( -0.402338 -0.029087 0.685653 -0.090722 -0.000000 0.000000 )
|
|
( 0.289947 -0.095136 -0.515566 -0.000003 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.1333 0.2310 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 1.300907 [THz] = 43.393589 [cm-1]
|
|
( 0.000000 -0.000000 0.000000 -0.000000 0.629271 -0.000046 )
|
|
( 0.000000 -0.000000 0.000000 0.000000 0.777186 0.000000 )
|
|
freq ( 2) = 11.902626 [THz] = 397.028866 [cm-1]
|
|
( 0.604201 -0.096986 0.325403 -0.155072 -0.000000 0.000000 )
|
|
( 0.577207 -0.184630 0.358252 0.000004 -0.000000 0.000000 )
|
|
freq ( 3) = 19.634426 [THz] = 654.933961 [cm-1]
|
|
( -0.351413 -0.084369 0.575783 -0.138986 0.000000 -0.000000 )
|
|
( -0.336486 0.162452 0.615576 0.000007 -0.000000 0.000000 )
|
|
freq ( 4) = 21.564027 [THz] = 719.298504 [cm-1]
|
|
( 0.000000 0.000000 -0.000000 0.000000 0.848019 -0.000062 )
|
|
( 0.000000 -0.000000 -0.000000 -0.000000 -0.529966 0.000000 )
|
|
freq ( 5) = 40.895895 [THz] = 1364.140209 [cm-1]
|
|
( 0.642657 -0.210390 0.313791 -0.253455 0.000000 -0.000000 )
|
|
( -0.445628 0.274396 -0.325801 -0.000004 -0.000000 0.000000 )
|
|
freq ( 6) = 46.105763 [THz] = 1537.922712 [cm-1]
|
|
( 0.404648 0.029678 -0.686152 0.104739 -0.000000 0.000000 )
|
|
( -0.284074 0.111117 0.510451 0.000006 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.1500 0.2598 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 1.603255 [THz] = 53.478829 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.605376 -0.000047 )
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.795940 0.000000 )
|
|
freq ( 2) = 13.377263 [THz] = 446.217475 [cm-1]
|
|
( 0.601410 -0.108881 0.317239 -0.174638 -0.000000 0.000000 )
|
|
( 0.568128 -0.207394 0.359903 -0.000016 0.000000 0.000000 )
|
|
freq ( 3) = 21.031073 [THz] = 701.521080 [cm-1]
|
|
( 0.000000 0.000000 -0.000000 0.000000 0.862381 -0.000067 )
|
|
( 0.000000 -0.000000 -0.000000 0.000000 -0.506260 0.000000 )
|
|
freq ( 4) = 21.625642 [THz] = 721.353757 [cm-1]
|
|
( 0.351086 0.100094 -0.562414 0.162334 -0.000000 0.000000 )
|
|
( 0.329434 -0.190503 -0.615824 0.000027 0.000000 0.000000 )
|
|
freq ( 5) = 40.716579 [THz] = 1358.158898 [cm-1]
|
|
( 0.625674 -0.248954 0.285021 -0.288478 0.000000 -0.000000 )
|
|
( -0.411669 0.317846 -0.334066 0.000015 0.000000 0.000000 )
|
|
freq ( 6) = 45.557596 [THz] = 1519.637837 [cm-1]
|
|
( 0.407495 0.028071 -0.687012 0.119914 -0.000000 0.000000 )
|
|
( -0.276316 0.128972 0.503797 -0.000022 -0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.1666 0.2887 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 1.918780 [THz] = 64.003608 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.576976 0.000047 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.816761 0.000000 )
|
|
freq ( 2) = 14.839225 [THz] = 494.983258 [cm-1]
|
|
( -0.598676 -0.116881 -0.358567 0.062492 -0.000000 0.000000 )
|
|
( -0.603649 0.000000 -0.334528 -0.138380 0.000000 0.000000 )
|
|
freq ( 3) = 20.479479 [THz] = 683.121889 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.877973 0.000071 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.478711 0.000000 )
|
|
freq ( 4) = 23.465194 [THz] = 782.714606 [cm-1]
|
|
( -0.221870 -0.296062 0.555210 0.155759 0.000000 -0.000000 )
|
|
( -0.389070 0.000000 0.506790 0.349843 0.000000 0.000000 )
|
|
freq ( 5) = 40.562160 [THz] = 1353.008031 [cm-1]
|
|
( -0.634514 -0.215336 -0.404005 0.053226 0.000000 -0.000000 )
|
|
( 0.515507 0.000000 0.245988 0.242304 0.000000 0.000000 )
|
|
freq ( 6) = 44.899213 [THz] = 1497.676525 [cm-1]
|
|
( -0.346840 -0.221623 0.666941 0.218759 -0.000000 0.000000 )
|
|
( 0.304960 0.000000 -0.431178 -0.242910 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.1833 0.3176 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 2.239479 [THz] = 74.700981 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.543485 0.000044 )
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.839419 0.000000 )
|
|
freq ( 2) = 16.283919 [THz] = 543.173058 [cm-1]
|
|
( -0.593930 -0.130736 -0.359184 0.070444 -0.000000 -0.000000 )
|
|
( -0.602613 0.000000 -0.330445 -0.154415 0.000000 0.000000 )
|
|
freq ( 3) = 19.923297 [THz] = 664.569657 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 -0.894522 0.000072 )
|
|
( 0.000000 0.000000 0.000000 0.000000 0.447024 0.000000 )
|
|
freq ( 4) = 25.144009 [THz] = 838.713867 [cm-1]
|
|
( -0.183495 -0.328453 0.540048 0.168498 0.000000 0.000000 )
|
|
( -0.399443 0.000000 0.475045 0.391386 0.000000 0.000000 )
|
|
freq ( 5) = 40.440823 [THz] = 1348.960660 [cm-1]
|
|
( -0.618522 -0.247736 -0.405837 0.044682 0.000000 0.000000 )
|
|
( 0.509095 0.000000 0.219249 0.286547 0.000000 0.000000 )
|
|
freq ( 6) = 44.137785 [THz] = 1472.278022 [cm-1]
|
|
( -0.333765 -0.246930 0.655572 0.268103 -0.000000 -0.000000 )
|
|
( 0.305410 0.000000 -0.395083 -0.276779 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.2000 0.3464 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 2.556410 [THz] = 85.272643 [cm-1]
|
|
( 0.000000 -0.000000 0.000000 -0.000000 0.504306 -0.000038 )
|
|
( 0.000000 -0.000000 0.000000 -0.000000 0.863525 0.000000 )
|
|
freq ( 2) = 17.705399 [THz] = 590.588541 [cm-1]
|
|
( 0.587757 -0.145460 0.281019 -0.238183 0.000000 -0.000000 )
|
|
( 0.532069 -0.281004 0.368265 -0.000010 -0.000000 0.000000 )
|
|
freq ( 3) = 19.377534 [THz] = 646.364945 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.911661 -0.000069 )
|
|
( -0.000000 0.000000 -0.000000 0.000000 -0.410944 0.000000 )
|
|
freq ( 4) = 26.656600 [THz] = 889.168460 [cm-1]
|
|
( -0.350009 -0.157477 0.497286 -0.239883 -0.000000 0.000000 )
|
|
( -0.293410 0.289054 0.614993 -0.000016 0.000000 0.000000 )
|
|
freq ( 5) = 40.355250 [THz] = 1346.106232 [cm-1]
|
|
( 0.528381 -0.399318 0.171098 -0.367723 0.000000 -0.000000 )
|
|
( -0.232553 0.442583 -0.383279 0.000010 -0.000000 0.000000 )
|
|
freq ( 6) = 43.283444 [THz] = 1443.780281 [cm-1]
|
|
( 0.418905 -0.016334 -0.694332 0.182079 -0.000000 0.000000 )
|
|
( -0.224495 0.209776 0.463247 -0.000012 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.2166 0.3753 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 2.859887 [THz] = 95.395565 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.458904 -0.000030 )
|
|
( -0.000000 0.000000 -0.000000 -0.000000 0.888486 0.000000 )
|
|
freq ( 2) = 18.857769 [THz] = 629.027478 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.928906 -0.000060 )
|
|
( -0.000000 0.000000 -0.000000 -0.000000 -0.370316 0.000000 )
|
|
freq ( 3) = 19.095839 [THz] = 636.968637 [cm-1]
|
|
( -0.580535 0.158323 -0.262831 0.262107 -0.000000 0.000000 )
|
|
( -0.515381 0.309022 -0.372854 -0.000001 0.000000 0.000000 )
|
|
freq ( 4) = 28.001885 [THz] = 934.042331 [cm-1]
|
|
( 0.348996 0.178993 -0.464792 0.265402 -0.000000 0.000000 )
|
|
( 0.275552 -0.325611 -0.614608 -0.000002 0.000000 0.000000 )
|
|
freq ( 5) = 40.294163 [THz] = 1344.068602 [cm-1]
|
|
( 0.452422 -0.478237 0.144587 -0.366492 -0.000000 -0.000000 )
|
|
( -0.122553 0.469502 -0.419441 -0.000002 0.000000 0.000000 )
|
|
freq ( 6) = 42.357799 [THz] = 1412.904096 [cm-1]
|
|
( 0.416016 -0.083431 -0.698372 0.222453 0.000000 0.000000 )
|
|
( -0.171620 0.263374 0.428886 0.000002 -0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.2333 0.4042 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 3.139893 [THz] = 104.735554 [cm-1]
|
|
( 0.000000 -0.000000 0.000000 -0.000000 -0.406933 0.000018 )
|
|
( 0.000000 -0.000000 0.000000 -0.000000 -0.913458 0.000000 )
|
|
freq ( 2) = 18.379566 [THz] = 613.076314 [cm-1]
|
|
( 0.000000 -0.000000 0.000000 -0.000000 -0.945659 0.000041 )
|
|
( 0.000000 -0.000000 0.000000 -0.000000 0.325161 0.000000 )
|
|
freq ( 3) = 20.444666 [THz] = 681.960642 [cm-1]
|
|
( 0.571249 -0.171888 0.239552 -0.288186 0.000000 -0.000000 )
|
|
( 0.494431 -0.340090 0.378906 -0.000007 0.000000 0.000000 )
|
|
freq ( 4) = 29.183569 [THz] = 973.459084 [cm-1]
|
|
( -0.346639 -0.200223 0.426000 -0.287938 -0.000000 0.000000 )
|
|
( -0.255140 0.363088 0.615174 -0.000011 0.000000 0.000000 )
|
|
freq ( 5) = 40.189516 [THz] = 1340.577952 [cm-1]
|
|
( 0.265746 -0.591409 0.194663 -0.321108 0.000000 -0.000000 )
|
|
( 0.065679 0.443419 -0.487520 0.000008 0.000000 0.000000 )
|
|
freq ( 6) = 41.437268 [THz] = 1382.198481 [cm-1]
|
|
( -0.334112 0.287137 0.674061 -0.332002 0.000000 -0.000000 )
|
|
( 0.001780 -0.346722 -0.348021 0.000006 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.2500 0.4331 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 3.386754 [THz] = 112.969949 [cm-1]
|
|
( 0.000000 -0.000000 0.000000 -0.000000 -0.348405 0.000002 )
|
|
( 0.000000 -0.000000 0.000000 -0.000000 -0.937344 0.000000 )
|
|
freq ( 2) = 17.957593 [THz] = 599.000831 [cm-1]
|
|
( 0.000000 -0.000000 0.000000 -0.000000 -0.961225 0.000007 )
|
|
( 0.000000 -0.000000 0.000000 -0.000000 0.275766 0.000000 )
|
|
freq ( 3) = 21.737063 [THz] = 725.070391 [cm-1]
|
|
( 0.559206 -0.186434 0.208924 -0.316926 0.000000 -0.000000 )
|
|
( 0.466784 -0.375185 0.387026 -0.000003 0.000000 0.000000 )
|
|
freq ( 4) = 30.209413 [THz] = 1007.677553 [cm-1]
|
|
( -0.341281 -0.219373 0.380565 -0.304608 0.000000 -0.000000 )
|
|
( -0.233249 0.401330 0.618318 -0.000005 0.000000 0.000000 )
|
|
freq ( 5) = 39.717480 [THz] = 1324.832516 [cm-1]
|
|
( -0.144238 -0.564609 0.443351 -0.242203 -0.000000 0.000000 )
|
|
( 0.280226 0.192640 -0.538102 0.000005 0.000000 0.000000 )
|
|
freq ( 6) = 40.854544 [THz] = 1362.760889 [cm-1]
|
|
( 0.335741 0.401007 0.245873 -0.645874 -0.000000 0.000000 )
|
|
( -0.430453 -0.034040 -0.249833 0.000002 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.2666 0.4619 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 3.592111 [THz] = 119.819926 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.283885 0.000017 )
|
|
( -0.000000 0.000000 -0.000000 -0.000000 0.958858 0.000000 )
|
|
freq ( 2) = 17.604479 [THz] = 587.222214 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 0.974870 0.000057 )
|
|
( -0.000000 0.000000 -0.000000 -0.000000 -0.222774 0.000000 )
|
|
freq ( 3) = 22.951218 [THz] = 765.570232 [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] = 1036.983300 [cm-1]
|
|
( 0.329645 0.233265 -0.327542 0.311221 -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] = 1359.619683 [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) = 3.750073 [THz] = 125.088970 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 -0.214624 -0.000039 )
|
|
( -0.000000 0.000000 -0.000000 -0.000000 -0.976697 0.000000 )
|
|
freq ( 2) = 17.329474 [THz] = 578.049037 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 -0.985920 -0.000178 )
|
|
( -0.000000 0.000000 -0.000000 -0.000000 0.167221 0.000000 )
|
|
freq ( 3) = 24.053000 [THz] = 802.321706 [cm-1]
|
|
( -0.522273 0.219624 -0.108681 0.382539 0.000000 0.000000 )
|
|
( -0.371363 0.459851 -0.414097 -0.000001 0.000000 0.000000 )
|
|
freq ( 4) = 31.820971 [THz] = 1061.433340 [cm-1]
|
|
( 0.304905 0.235477 -0.263835 0.300393 0.000000 0.000000 )
|
|
( 0.190217 -0.488417 -0.645759 -0.000002 0.000000 0.000000 )
|
|
freq ( 5) = 37.650361 [THz] = 1255.880845 [cm-1]
|
|
( 0.397229 0.394191 -0.598126 0.303065 -0.000000 -0.000000 )
|
|
( -0.233666 0.087224 0.418344 0.000001 0.000000 0.000000 )
|
|
freq ( 6) = 40.804700 [THz] = 1361.098292 [cm-1]
|
|
( 0.556997 -0.158355 -0.165872 -0.558893 0.000000 0.000000 )
|
|
( -0.186662 0.406907 -0.352685 -0.000001 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.3000 0.5197 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 3.858291 [THz] = 128.698744 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 -0.142569 -0.000064 )
|
|
( -0.000000 0.000000 -0.000000 -0.000000 -0.989785 0.000000 )
|
|
freq ( 2) = 17.137208 [THz] = 571.635739 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 -0.993876 -0.000444 )
|
|
( -0.000000 0.000000 -0.000000 -0.000000 0.110496 0.000000 )
|
|
freq ( 3) = 24.985722 [THz] = 833.433992 [cm-1]
|
|
( -0.494110 0.236814 -0.024524 0.414634 0.000000 0.000000 )
|
|
( -0.285467 0.504390 -0.437437 -0.000018 0.000000 0.000000 )
|
|
freq ( 4) = 32.386993 [THz] = 1080.313809 [cm-1]
|
|
( 0.252309 0.211195 -0.181933 0.256528 0.000000 0.000000 )
|
|
( 0.166339 -0.550654 -0.679663 -0.000028 0.000000 0.000000 )
|
|
freq ( 5) = 36.639273 [THz] = 1222.154610 [cm-1]
|
|
( 0.438696 0.414000 -0.595703 0.367594 -0.000000 -0.000000 )
|
|
( -0.170397 0.110545 0.323894 0.000013 0.000000 0.000000 )
|
|
freq ( 6) = 40.870647 [THz] = 1363.298040 [cm-1]
|
|
( 0.532768 -0.223695 -0.218269 -0.532079 0.000000 0.000000 )
|
|
( -0.105406 0.423941 -0.380175 -0.000016 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.3166 0.5485 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 3.918586 [THz] = 130.709945 [cm-1]
|
|
( 0.000000 -0.000000 -0.000000 -0.000000 -0.070154 -0.000091 )
|
|
( 0.000000 -0.000000 0.000000 -0.000000 -0.997536 0.000000 )
|
|
freq ( 2) = 17.026905 [THz] = 567.956403 [cm-1]
|
|
( 0.000000 -0.000000 -0.000000 -0.000000 -0.998529 -0.001289 )
|
|
( 0.000000 -0.000000 0.000000 -0.000000 0.054202 0.000000 )
|
|
freq ( 3) = 25.653286 [THz] = 855.701506 [cm-1]
|
|
( -0.457802 0.248538 0.094247 0.433168 -0.000000 -0.000000 )
|
|
( -0.158978 0.533290 -0.471654 0.000378 0.000000 0.000000 )
|
|
freq ( 4) = 32.722256 [THz] = 1091.496976 [cm-1]
|
|
( 0.147563 0.132037 -0.077385 0.152553 -0.000000 -0.000000 )
|
|
( 0.117888 -0.634435 -0.717722 0.000576 0.000000 0.000000 )
|
|
freq ( 5) = 35.910575 [THz] = 1197.847841 [cm-1]
|
|
( 0.473960 0.464077 -0.567526 0.439525 0.000000 0.000000 )
|
|
( -0.085858 0.079270 0.176272 -0.000141 0.000000 0.000000 )
|
|
freq ( 6) = 40.922382 [THz] = 1365.023740 [cm-1]
|
|
( 0.512333 -0.261305 -0.257820 -0.512150 -0.000000 -0.000000 )
|
|
( -0.045419 0.422795 -0.399559 0.000321 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.3333 0.5774 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 3.936804 [THz] = 131.317639 [cm-1]
|
|
( -0.000000 0.000000 0.000000 0.000000 -0.000068 0.000118 )
|
|
( 0.000000 0.000000 -0.000000 0.000000 1.000000 0.000000 )
|
|
freq ( 2) = 16.992366 [THz] = 566.804328 [cm-1]
|
|
( -0.000000 0.000000 0.000000 0.000000 -0.499819 0.866130 )
|
|
( 0.000000 0.000000 -0.000000 0.000000 -0.000105 0.000000 )
|
|
freq ( 3) = 25.910712 [THz] = 864.288320 [cm-1]
|
|
( -0.402881 0.266009 0.266164 0.402571 0.000000 -0.000000 )
|
|
( 0.031188 0.515883 -0.515714 0.030846 0.000000 0.000000 )
|
|
freq ( 4) = 32.799126 [THz] = 1094.061064 [cm-1]
|
|
( -0.000111 -0.000377 0.000286 0.000070 0.000000 -0.000000 )
|
|
( -0.042538 -0.705732 -0.705939 0.042224 0.000000 0.000000 )
|
|
freq ( 5) = 35.662767 [THz] = 1189.581849 [cm-1]
|
|
( 0.244889 0.663292 -0.663327 0.245093 -0.000000 -0.000000 )
|
|
( -0.000157 -0.000157 -0.000325 0.000019 0.000000 0.000000 )
|
|
freq ( 6) = 40.942038 [THz] = 1365.679374 [cm-1]
|
|
( 0.478621 -0.316077 -0.316077 -0.478618 -0.000000 -0.000000 )
|
|
( 0.024773 0.412824 -0.412782 0.024690 0.000000 0.000000 )
|
|
**************************************************************************
|