mirror of https://gitlab.com/QEF/q-e.git
518 lines
30 KiB
Plaintext
518 lines
30 KiB
Plaintext
diagonalizing the dynamical matrix ...
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q = 0.0000 0.0000 0.0000
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**************************************************************************
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freq ( 1) = 0.000000 [THz] = 0.000003 [cm-1]
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( 0.744549 0.000000 -0.288462 0.000000 0.602027 0.000000 )
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freq ( 2) = 0.000000 [THz] = 0.000003 [cm-1]
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( -0.276441 0.000000 0.687638 0.000000 0.671368 0.000000 )
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freq ( 3) = 0.000000 [THz] = 0.000003 [cm-1]
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( -0.607641 0.000000 -0.666291 0.000000 0.432237 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = -0.1000 0.1000 -0.1000
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**************************************************************************
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freq ( 1) = 1.417270 [THz] = 47.275045 [cm-1]
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( 0.807681 0.000000 0.300213 0.000000 -0.507468 0.000000 )
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freq ( 2) = 1.417270 [THz] = 47.275045 [cm-1]
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( -0.119658 0.000000 -0.759301 0.000000 -0.639643 0.000000 )
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freq ( 3) = 2.506784 [THz] = 83.617312 [cm-1]
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( 0.577350 0.000000 -0.577350 0.000000 0.577350 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = -0.2000 0.2000 -0.2000
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**************************************************************************
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freq ( 1) = 2.882661 [THz] = 96.155209 [cm-1]
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( -0.541421 0.000000 0.258579 -0.000000 0.800000 0.000000 )
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freq ( 2) = 2.882661 [THz] = 96.155209 [cm-1]
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( 0.611171 0.000000 0.774470 0.000000 0.163299 0.000000 )
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freq ( 3) = 5.108747 [THz] = 170.409447 [cm-1]
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( 0.577350 0.000000 -0.577350 0.000000 0.577350 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = -0.3000 0.3000 -0.3000
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**************************************************************************
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freq ( 1) = 3.979750 [THz] = 132.750178 [cm-1]
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( -0.645226 0.000000 0.110703 -0.000000 0.755929 0.000000 )
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freq ( 2) = 3.979750 [THz] = 132.750178 [cm-1]
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( 0.500350 0.000000 0.808957 0.000000 0.308607 0.000000 )
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freq ( 3) = 7.414525 [THz] = 247.321939 [cm-1]
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( 0.577350 0.000000 -0.577350 0.000000 0.577350 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = -0.4000 0.4000 -0.4000
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**************************************************************************
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freq ( 1) = 4.401637 [THz] = 146.822815 [cm-1]
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( -0.110703 0.000000 0.645226 -0.000000 0.755929 0.000000 )
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freq ( 2) = 4.401637 [THz] = 146.822815 [cm-1]
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( 0.808957 0.000000 0.500350 0.000000 -0.308607 0.000000 )
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freq ( 3) = 8.918377 [THz] = 297.485033 [cm-1]
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( 0.577350 0.000000 -0.577350 0.000000 0.577350 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.5000 -0.5000 0.5000
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**************************************************************************
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freq ( 1) = 4.435556 [THz] = 147.954206 [cm-1]
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( 0.789499 0.000000 0.575077 0.000000 -0.214423 0.000000 )
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freq ( 2) = 4.435556 [THz] = 147.954206 [cm-1]
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( -0.208224 0.000000 0.579615 0.000000 0.787839 0.000000 )
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freq ( 3) = 9.420997 [THz] = 314.250627 [cm-1]
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( 0.577350 0.000000 -0.577350 0.000000 0.577350 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.0000 0.2000 0.0000
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**************************************************************************
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freq ( 1) = 1.674145 [THz] = 55.843461 [cm-1]
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( 0.881113 0.000000 -0.000000 0.000000 0.472906 0.000000 )
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freq ( 2) = 1.674145 [THz] = 55.843461 [cm-1]
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( -0.472906 0.000000 0.000000 0.000000 0.881113 0.000000 )
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freq ( 3) = 2.715183 [THz] = 90.568761 [cm-1]
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( 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = -0.1000 0.3000 -0.1000
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**************************************************************************
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freq ( 1) = 2.820355 [THz] = 94.076911 [cm-1]
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( 0.608513 0.000000 0.509337 0.000000 0.608513 0.000000 )
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freq ( 2) = 2.837677 [THz] = 94.654729 [cm-1]
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( -0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 )
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freq ( 3) = 4.619291 [THz] = 154.082963 [cm-1]
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( 0.360156 0.000000 -0.860567 0.000000 0.360156 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = -0.2000 0.4000 -0.2000
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**************************************************************************
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freq ( 1) = 4.050389 [THz] = 135.106425 [cm-1]
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( 0.707107 0.000000 0.000000 0.000000 -0.707107 0.000000 )
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freq ( 2) = 4.065926 [THz] = 135.624704 [cm-1]
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( -0.517334 0.000000 -0.681713 0.000000 -0.517334 0.000000 )
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freq ( 3) = 6.833359 [THz] = 227.936312 [cm-1]
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( 0.482044 0.000000 -0.731620 0.000000 0.482044 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = -0.3000 0.5000 -0.3000
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**************************************************************************
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freq ( 1) = 4.676598 [THz] = 155.994515 [cm-1]
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( 0.707107 0.000000 0.000000 0.000000 -0.707107 0.000000 )
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freq ( 2) = 4.812403 [THz] = 160.524498 [cm-1]
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( -0.459264 0.000000 -0.760364 0.000000 -0.459264 0.000000 )
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freq ( 3) = 8.529207 [THz] = 284.503705 [cm-1]
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( 0.537658 0.000000 -0.649498 0.000000 0.537658 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.6000 -0.4000 0.6000
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**************************************************************************
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freq ( 1) = 4.724389 [THz] = 157.588638 [cm-1]
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( -0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 )
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freq ( 2) = 5.071869 [THz] = 169.179334 [cm-1]
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( 0.416709 0.000000 0.807903 0.000000 0.416709 0.000000 )
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freq ( 3) = 9.327859 [THz] = 311.143897 [cm-1]
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( 0.571273 0.000000 -0.589316 0.000000 0.571273 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.5000 -0.3000 0.5000
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**************************************************************************
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freq ( 1) = 4.610207 [THz] = 153.779957 [cm-1]
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( -0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 )
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freq ( 2) = 5.155238 [THz] = 171.960214 [cm-1]
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( 0.375786 0.000000 0.847095 0.000000 0.375786 0.000000 )
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freq ( 3) = 9.181178 [THz] = 306.251121 [cm-1]
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( 0.598986 0.000000 -0.531442 0.000000 0.598986 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.4000 -0.2000 0.4000
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**************************************************************************
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freq ( 1) = 4.300177 [THz] = 143.438455 [cm-1]
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( -0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 )
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freq ( 2) = 4.911461 [THz] = 163.828706 [cm-1]
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( 0.320948 0.000000 0.891058 0.000000 0.320948 0.000000 )
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freq ( 3) = 8.090085 [THz] = 269.856193 [cm-1]
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( 0.630073 0.000000 -0.453889 0.000000 0.630073 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.3000 -0.1000 0.3000
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**************************************************************************
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freq ( 1) = 3.456467 [THz] = 115.295335 [cm-1]
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( -0.707107 0.000000 0.000000 -0.000000 0.707107 0.000000 )
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freq ( 2) = 3.999619 [THz] = 133.412926 [cm-1]
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( 0.221000 0.000000 0.949904 0.000000 0.221000 0.000000 )
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freq ( 3) = 6.186479 [THz] = 206.358717 [cm-1]
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( 0.671684 0.000000 -0.312541 0.000000 0.671684 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.2000 0.0000 0.2000
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**************************************************************************
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freq ( 1) = 2.261202 [THz] = 75.425581 [cm-1]
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( 0.707107 0.000000 0.000000 0.000000 -0.707107 0.000000 )
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freq ( 2) = 2.595093 [THz] = 86.562996 [cm-1]
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( 0.000000 0.000000 -1.000000 0.000000 -0.000000 0.000000 )
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freq ( 3) = 4.023761 [THz] = 134.218204 [cm-1]
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( 0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.0000 0.4000 0.0000
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**************************************************************************
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freq ( 1) = 3.381419 [THz] = 112.791991 [cm-1]
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( -1.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 )
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freq ( 2) = 3.381419 [THz] = 112.791991 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 )
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freq ( 3) = 5.273457 [THz] = 175.903579 [cm-1]
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( -0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = -0.1000 0.5000 -0.1000
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**************************************************************************
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freq ( 1) = 4.349924 [THz] = 145.097851 [cm-1]
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( 0.707107 0.000000 -0.000000 0.000000 -0.707107 0.000000 )
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freq ( 2) = 4.499178 [THz] = 150.076426 [cm-1]
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( -0.663955 0.000000 -0.343988 0.000000 -0.663955 0.000000 )
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freq ( 3) = 6.756542 [THz] = 225.373975 [cm-1]
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( 0.243236 0.000000 -0.938974 0.000000 0.243236 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = -0.2000 0.6000 -0.2000
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**************************************************************************
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freq ( 1) = 5.067980 [THz] = 169.049611 [cm-1]
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( 0.707107 0.000000 -0.000000 0.000000 -0.707107 0.000000 )
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freq ( 2) = 5.629818 [THz] = 187.790516 [cm-1]
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( -0.579726 0.000000 -0.572569 0.000000 -0.579726 0.000000 )
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freq ( 3) = 8.158412 [THz] = 272.135346 [cm-1]
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( 0.404867 0.000000 -0.819857 0.000000 0.404867 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.7000 -0.3000 0.7000
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**************************************************************************
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freq ( 1) = 5.201613 [THz] = 173.507142 [cm-1]
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( -0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 )
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freq ( 2) = 6.264110 [THz] = 208.948216 [cm-1]
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( 0.476903 0.000000 0.738327 0.000000 0.476903 0.000000 )
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freq ( 3) = 8.976963 [THz] = 299.439270 [cm-1]
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( 0.522076 0.000000 -0.674443 0.000000 0.522076 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.6000 -0.2000 0.6000
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**************************************************************************
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freq ( 1) = 5.054114 [THz] = 168.587104 [cm-1]
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( -0.707107 0.000000 -0.000000 0.000000 0.707107 0.000000 )
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freq ( 2) = 6.484205 [THz] = 216.289797 [cm-1]
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( 0.359293 0.000000 0.861288 0.000000 0.359293 0.000000 )
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freq ( 3) = 9.124649 [THz] = 304.365544 [cm-1]
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( 0.609023 0.000000 -0.508117 0.000000 0.609023 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.5000 -0.1000 0.5000
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**************************************************************************
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freq ( 1) = 4.830489 [THz] = 161.127771 [cm-1]
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( -0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 )
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freq ( 2) = 6.300599 [THz] = 210.165353 [cm-1]
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( 0.208221 0.000000 0.955661 0.000000 0.208221 0.000000 )
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freq ( 3) = 8.612174 [THz] = 287.271203 [cm-1]
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( 0.675755 0.000000 -0.294468 0.000000 0.675755 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.4000 0.0000 0.4000
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**************************************************************************
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freq ( 1) = 4.282477 [THz] = 142.848050 [cm-1]
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( 0.707107 0.000000 -0.000000 0.000000 -0.707107 0.000000 )
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freq ( 2) = 5.436166 [THz] = 181.330972 [cm-1]
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( -0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 )
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freq ( 3) = 7.508946 [THz] = 250.471467 [cm-1]
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( 0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.0000 0.6000 0.0000
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**************************************************************************
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freq ( 1) = 4.909243 [THz] = 163.754705 [cm-1]
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( 1.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 )
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freq ( 2) = 4.909243 [THz] = 163.754705 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 )
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freq ( 3) = 7.586617 [THz] = 253.062300 [cm-1]
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( -0.000000 0.000000 1.000000 -0.000000 0.000000 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = -0.1000 0.7000 -0.1000
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**************************************************************************
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freq ( 1) = 5.450614 [THz] = 181.812912 [cm-1]
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( 0.707107 0.000000 0.000000 0.000000 -0.707107 0.000000 )
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freq ( 2) = 5.807741 [THz] = 193.725381 [cm-1]
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( 0.694235 0.000000 0.189933 -0.000000 0.694235 0.000000 )
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freq ( 3) = 8.501772 [THz] = 283.588582 [cm-1]
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( 0.134303 -0.000000 -0.981797 0.000000 0.134303 -0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.8000 -0.2000 0.8000
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**************************************************************************
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freq ( 1) = 5.556741 [THz] = 185.352918 [cm-1]
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( 0.707107 0.000000 -0.000000 0.000000 -0.707107 0.000000 )
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freq ( 2) = 6.868027 [THz] = 229.092732 [cm-1]
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( 0.656805 0.000000 0.370425 -0.000000 0.656805 0.000000 )
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freq ( 3) = 8.818255 [THz] = 294.145326 [cm-1]
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( 0.261930 -0.000000 -0.928862 0.000000 0.261930 -0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.7000 -0.1000 0.7000
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**************************************************************************
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freq ( 1) = 5.350324 [THz] = 178.467594 [cm-1]
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( 0.707107 0.000000 0.000000 0.000000 -0.707107 0.000000 )
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freq ( 2) = 7.637538 [THz] = 254.760843 [cm-1]
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( 0.485359 0.000000 0.727223 -0.000000 0.485359 0.000000 )
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freq ( 3) = 8.615677 [THz] = 287.388053 [cm-1]
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( 0.514225 -0.000000 -0.686401 0.000000 0.514225 -0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.6000 0.0000 0.6000
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**************************************************************************
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freq ( 1) = 5.153041 [THz] = 171.886962 [cm-1]
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( -0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 )
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freq ( 2) = 7.381900 [THz] = 246.233686 [cm-1]
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( 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 )
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freq ( 3) = 8.675611 [THz] = 289.387242 [cm-1]
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( 0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.0000 0.8000 0.0000
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**************************************************************************
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freq ( 1) = 5.816608 [THz] = 194.021159 [cm-1]
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( -1.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 )
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freq ( 2) = 5.816608 [THz] = 194.021159 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 )
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freq ( 3) = 9.269434 [THz] = 309.195050 [cm-1]
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( 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.9000 -0.1000 0.9000
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**************************************************************************
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freq ( 1) = 5.887857 [THz] = 196.397757 [cm-1]
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( 0.707107 0.000000 -0.000000 0.000000 -0.707107 0.000000 )
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freq ( 2) = 6.375806 [THz] = 212.673983 [cm-1]
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( 0.705944 0.000000 0.057334 -0.000000 0.705944 0.000000 )
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freq ( 3) = 9.494209 [THz] = 316.692727 [cm-1]
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( 0.040541 -0.000000 -0.998355 0.000000 0.040541 -0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.8000 0.0000 0.8000
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**************************************************************************
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freq ( 1) = 5.629455 [THz] = 187.778402 [cm-1]
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( 0.707107 -0.000000 0.000000 -0.000000 -0.707107 0.000000 )
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freq ( 2) = 7.310001 [THz] = 243.835382 [cm-1]
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( -0.707107 0.000000 -0.000000 0.000000 -0.707107 0.000000 )
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freq ( 3) = 8.970944 [THz] = 299.238498 [cm-1]
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( -0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = 0.0000 -1.0000 0.0000
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**************************************************************************
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freq ( 1) = 6.060280 [THz] = 202.149190 [cm-1]
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( 1.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 )
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freq ( 2) = 6.060280 [THz] = 202.149190 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 )
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freq ( 3) = 9.879553 [THz] = 329.546415 [cm-1]
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( 0.000000 0.000000 1.000000 -0.000000 0.000000 0.000000 )
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**************************************************************************
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diagonalizing the dynamical matrix ...
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q = -0.2000 0.4000 0.0000
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**************************************************************************
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freq ( 1) = 3.668654 [THz] = 122.373136 [cm-1]
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( -0.859343 0.000000 -0.511399 0.000000 0.000000 0.000000 )
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freq ( 2) = 4.127838 [THz] = 137.689861 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 )
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freq ( 3) = 6.066680 [THz] = 202.362666 [cm-1]
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( 0.511399 0.000000 -0.859343 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 0.5000 -0.1000
|
|
**************************************************************************
|
|
freq ( 1) = 4.581508 [THz] = 152.822674 [cm-1]
|
|
( 0.822919 0.000000 0.551939 0.000000 -0.134789 0.000000 )
|
|
freq ( 2) = 5.311090 [THz] = 177.158894 [cm-1]
|
|
( -0.048069 0.000000 0.304024 0.000000 0.951451 0.000000 )
|
|
freq ( 3) = 7.699863 [THz] = 256.839793 [cm-1]
|
|
( 0.566122 0.000000 -0.776487 0.000000 0.276718 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.6000 -0.4000 0.8000
|
|
**************************************************************************
|
|
freq ( 1) = 5.017777 [THz] = 167.375027 [cm-1]
|
|
( 0.810592 0.000000 0.514660 0.000000 -0.279403 0.000000 )
|
|
freq ( 2) = 5.887890 [THz] = 196.398868 [cm-1]
|
|
( -0.044225 0.000000 0.529548 0.000000 0.847126 0.000000 )
|
|
freq ( 3) = 8.847845 [THz] = 295.132353 [cm-1]
|
|
( 0.583940 0.000000 -0.674317 0.000000 0.452008 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.5000 -0.3000 0.7000
|
|
**************************************************************************
|
|
freq ( 1) = 5.087218 [THz] = 169.691324 [cm-1]
|
|
( 0.808740 0.000000 0.415896 0.000000 -0.415896 0.000000 )
|
|
freq ( 2) = 6.005833 [THz] = 200.333018 [cm-1]
|
|
( 0.000000 0.000000 0.707107 0.000000 0.707107 0.000000 )
|
|
freq ( 3) = 9.235379 [THz] = 308.059096 [cm-1]
|
|
( 0.588166 0.000000 -0.571866 0.000000 0.571866 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.2000 0.6000 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 5.120914 [THz] = 170.815312 [cm-1]
|
|
( -0.935217 0.000000 -0.354076 0.000000 0.000000 0.000000 )
|
|
freq ( 2) = 5.447965 [THz] = 181.724540 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 )
|
|
freq ( 3) = 7.809054 [THz] = 260.482012 [cm-1]
|
|
( 0.354076 0.000000 -0.935217 0.000000 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.7000 -0.3000 0.9000
|
|
**************************************************************************
|
|
freq ( 1) = 5.571666 [THz] = 185.850783 [cm-1]
|
|
( -0.844901 0.000000 -0.314725 0.000000 0.432540 -0.000000 )
|
|
freq ( 2) = 6.387543 [THz] = 213.065511 [cm-1]
|
|
( 0.302870 0.000000 0.385053 0.000000 0.871782 0.000000 )
|
|
freq ( 3) = 8.545443 [THz] = 285.045305 [cm-1]
|
|
( 0.440922 0.000000 -0.867573 0.000000 0.230011 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.6000 -0.2000 0.8000
|
|
**************************************************************************
|
|
freq ( 1) = 5.536714 [THz] = 184.684916 [cm-1]
|
|
( 0.796526 0.000000 0.224644 0.000000 -0.561321 0.000000 )
|
|
freq ( 2) = 6.974365 [THz] = 232.639787 [cm-1]
|
|
( 0.277535 0.000000 0.688964 0.000000 0.669554 0.000000 )
|
|
freq ( 3) = 8.777317 [THz] = 292.779775 [cm-1]
|
|
( 0.537141 0.000000 -0.689104 0.000000 0.486431 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.5000 -0.1000 0.7000
|
|
**************************************************************************
|
|
freq ( 1) = 5.397166 [THz] = 180.030096 [cm-1]
|
|
( -0.783920 0.000000 -0.123408 0.000000 0.608473 0.000000 )
|
|
freq ( 2) = 7.035705 [THz] = 234.685852 [cm-1]
|
|
( 0.130152 0.000000 0.925606 0.000000 0.355407 0.000000 )
|
|
freq ( 3) = 8.734367 [THz] = 291.347128 [cm-1]
|
|
( 0.607067 0.000000 -0.357805 0.000000 0.709539 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.4000 0.0000 0.6000
|
|
**************************************************************************
|
|
freq ( 1) = 5.146011 [THz] = 171.652460 [cm-1]
|
|
( -0.792698 0.000000 0.000000 0.000000 0.609615 0.000000 )
|
|
freq ( 2) = 6.466165 [THz] = 215.688038 [cm-1]
|
|
( 0.000000 0.000000 1.000000 0.000000 -0.000000 0.000000 )
|
|
freq ( 3) = 8.417538 [THz] = 280.778846 [cm-1]
|
|
( 0.609615 0.000000 0.000000 0.000000 0.792698 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.8000 -0.2000 1.0000
|
|
**************************************************************************
|
|
freq ( 1) = 5.997801 [THz] = 200.065122 [cm-1]
|
|
( -0.984996 0.000000 -0.172575 0.000000 0.000000 0.000000 )
|
|
freq ( 2) = 6.178131 [THz] = 206.080277 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 )
|
|
freq ( 3) = 8.969664 [THz] = 299.195777 [cm-1]
|
|
( 0.172575 0.000000 -0.984996 0.000000 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.7000 -0.1000 0.9000
|
|
**************************************************************************
|
|
freq ( 1) = 5.912426 [THz] = 197.217317 [cm-1]
|
|
( 0.796085 0.000000 0.087896 0.000000 -0.598768 0.000000 )
|
|
freq ( 2) = 7.062879 [THz] = 235.592274 [cm-1]
|
|
( 0.575586 0.000000 0.195665 -0.000000 0.793987 0.000000 )
|
|
freq ( 3) = 8.747331 [THz] = 291.779538 [cm-1]
|
|
( 0.186946 -0.000000 -0.976724 0.000000 0.105174 -0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.6000 0.0000 0.8000
|
|
**************************************************************************
|
|
freq ( 1) = 5.634583 [THz] = 187.949465 [cm-1]
|
|
( -0.774244 0.000000 -0.000000 0.000000 0.632887 -0.000000 )
|
|
freq ( 2) = 7.998598 [THz] = 266.804495 [cm-1]
|
|
( -0.000000 0.000000 -1.000000 0.000000 -0.000000 0.000000 )
|
|
freq ( 3) = 8.053336 [THz] = 268.630382 [cm-1]
|
|
( 0.632887 0.000000 -0.000000 0.000000 0.774244 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.2000 -1.0000 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 6.215451 [THz] = 207.325144 [cm-1]
|
|
( -1.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 )
|
|
freq ( 2) = 6.355298 [THz] = 211.989924 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 )
|
|
freq ( 3) = 9.376025 [THz] = 312.750520 [cm-1]
|
|
( -0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.6000 -0.2000 1.0000
|
|
**************************************************************************
|
|
freq ( 1) = 5.998361 [THz] = 200.083773 [cm-1]
|
|
( 0.895574 0.000000 0.444912 0.000000 -0.000000 0.000000 )
|
|
freq ( 2) = 6.979074 [THz] = 232.796863 [cm-1]
|
|
( -0.000000 0.000000 -0.000000 0.000000 -1.000000 0.000000 )
|
|
freq ( 3) = 8.459267 [THz] = 282.170762 [cm-1]
|
|
( -0.444912 0.000000 0.895574 -0.000000 -0.000000 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = 0.5000 -0.1000 0.9000
|
|
**************************************************************************
|
|
freq ( 1) = 6.072699 [THz] = 202.563440 [cm-1]
|
|
( -0.881501 0.000000 -0.333883 0.000000 0.333883 0.000000 )
|
|
freq ( 2) = 7.443444 [THz] = 248.286568 [cm-1]
|
|
( -0.000000 0.000000 0.707107 0.000000 0.707107 -0.000000 )
|
|
freq ( 3) = 8.102841 [THz] = 270.281682 [cm-1]
|
|
( -0.472182 0.000000 0.623316 0.000000 -0.623316 0.000000 )
|
|
**************************************************************************
|
|
diagonalizing the dynamical matrix ...
|
|
|
|
q = -0.4000 -1.0000 0.0000
|
|
**************************************************************************
|
|
freq ( 1) = 6.421626 [THz] = 214.202398 [cm-1]
|
|
( -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
|
|
freq ( 2) = 7.088870 [THz] = 236.459256 [cm-1]
|
|
( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 )
|
|
freq ( 3) = 8.205658 [THz] = 273.711285 [cm-1]
|
|
( -0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 )
|
|
**************************************************************************
|