TITLE Frequency from CRYSTAL03 for C:\crystal03\MSSC2006\quartz_freq.out CELL 4.95786617 4.95786617 5.45169156 90 90 120 PARETCRYSTAL 4.29363805178 0 0 -2.478933085 4.95786617 0 0 0 5.45169156 COSYMB 1 SI 4.717568275352E-01 -1.631815893674E-17 0.000000000000E+00 2 SI 0.000000000000E+00 4.717568275352E-01 -3.333333333333E-01 3 SI -4.717568275352E-01 -4.717568275352E-01 3.333333333333E-01 4 O 4.164046007464E-01 2.645160719333E-01 1.226637527626E-01 5 O -2.645160719333E-01 1.518885288131E-01 -2.106695805707E-01 6 O -1.518885288131E-01 -4.164046007464E-01 4.559970860959E-01 7 O 1.518885288131E-01 -2.645160719333E-01 -1.226637527626E-01 8 O -4.164046007464E-01 -1.518885288131E-01 2.106695805707E-01 9 O 2.645160719333E-01 4.164046007464E-01 -4.559970860959E-01 0 0 0.0000 0.0000 0.0000 GROUP P1 VIBRATIONS 27 FREQUENCY -.8399 SYMMETRY A2 IR-INTENSITY 0 RAMAN-INTENSITY 0 NMODE 1 14 -.0004 -.0007 .893 14 .0008 0 .893 14 -.0004 .0007 .893 8 -.0011 -.0004 .8924 8 .0009 -.0007 .8924 8 .0002 .0011 .8924 8 .0002 -.0011 .8924 8 -.0011 .0004 .8924 8 .0009 .0007 .8924 FREQUENCY -.2552 SYMMETRY E IR-INTENSITY .25 RAMAN-INTENSITY 10 NMODE 2 14 -1.4017 .8093 0 14 -1.403 .8093 -.0002 14 -1.4024 .8104 .0002 8 -1.4007 .8106 -.0009 8 -1.4032 .8087 -.0017 8 -1.4036 .8118 .0026 8 -1.4023 .8078 .0009 8 -1.402 .8109 .0017 8 -1.4048 .8096 -.0026 FREQUENCY -.2552 SYMMETRY E IR-INTENSITY .25 RAMAN-INTENSITY 10 NMODE 3 14 -.81 -1.403 .0002 14 -.81 -1.4017 -.0001 14 -.8089 -1.4024 -.0001 8 -.8102 -1.4043 .0024 8 -.812 -1.4018 -.002 8 -.8089 -1.4014 -.0004 8 -.8111 -1.4038 .0024 8 -.808 -1.4041 -.002 8 -.8092 -1.4013 -.0004 FREQUENCY 136.0955 SYMMETRY E IR-INTENSITY .02 RAMAN-INTENSITY 10 NMODE 4 14 .0185 -.0107 0 14 -.0207 -.0107 .0075 14 -.0011 .0232 -.0075 8 .0784 .0269 -.0519 8 -.0137 -.0492 -.0325 8 -.0336 .0687 .0844 8 .0159 -.0814 .0519 8 .0357 .0365 .0325 8 -.0763 -.0053 -.0844 FREQUENCY 136.0955 SYMMETRY E IR-INTENSITY .02 RAMAN-INTENSITY 10 NMODE 5 14 -.0119 -.0207 -.0087 14 -.0119 .0185 .0043 14 .022 -.0011 .0043 8 -.0041 -.0577 .0675 8 -.0801 .0345 -.0787 8 .0377 .0543 .0112 8 -.0479 -.0324 .0675 8 .0699 -.0522 -.0787 8 .0282 .0598 .0112 FREQUENCY 205.9946 SYMMETRY A1 IR-INTENSITY 0 RAMAN-INTENSITY 10 NMODE 6 14 .0309 -.0179 0 14 0 .0357 0 14 -.0309 -.0179 0 8 -.013 -.055 .0422 8 .0541 .0162 .0422 8 -.0411 .0387 .0422 8 .0411 .0387 -.0422 8 .013 -.055 -.0422 8 -.0541 .0162 -.0422 FREQUENCY 280.3353 SYMMETRY E IR-INTENSITY 13.94 RAMAN-INTENSITY 10 NMODE 7 14 -.002 .0011 0 14 .0102 .0011 -.0249 14 .0041 -.0094 .0249 8 .0217 -.0148 .0295 8 -.0308 .0495 -.0247 8 .0511 .0628 -.0048 8 .0236 -.0114 -.0295 8 -.0583 .0019 .0247 8 -.0288 -.0757 .0048 FREQUENCY 280.3353 SYMMETRY E IR-INTENSITY 13.94 RAMAN-INTENSITY 10 NMODE 8 14 .0059 .0102 .0288 14 .0059 -.002 -.0144 14 -.0046 .0041 -.0144 8 -.0798 .0063 .0115 8 -.0155 .0588 .0198 8 -.0023 -.0231 -.0313 8 .0454 -.066 .0115 8 .0587 .0159 .0198 8 -.0189 -.0135 -.0313 FREQUENCY 376.1393 SYMMETRY A1 IR-INTENSITY 0 RAMAN-INTENSITY 10 NMODE 9 14 -.0401 .0232 0 14 0 -.0463 0 14 .0401 .0232 0 8 -.0175 .0037 .0337 8 .0056 -.0171 .0337 8 .012 .0133 .0337 8 -.012 .0133 -.0337 8 .0175 .0037 -.0337 8 -.0056 -.0171 -.0337 FREQUENCY 395.5437 SYMMETRY A2 IR-INTENSITY 253.69 RAMAN-INTENSITY 0 NMODE 10 14 .0031 .0054 .02 14 -.0063 0 .02 14 .0031 -.0054 .02 8 .0453 .0208 -.0174 8 -.0407 .0288 -.0174 8 -.0046 -.0496 -.0174 8 -.0046 .0496 -.0174 8 .0453 -.0208 -.0174 8 -.0407 -.0288 -.0174 FREQUENCY 425.4087 SYMMETRY E IR-INTENSITY 324.66 RAMAN-INTENSITY 10 NMODE 11 14 -.0079 .0046 0 14 .0327 .0046 .0191 14 .0124 -.0306 -.0191 8 -.0169 .0227 -.0481 8 .0064 .0408 .0257 8 .0104 .0116 .0224 8 -.0281 .0033 .0481 8 -.0321 -.026 -.0257 8 -.0048 -.0148 -.0224 FREQUENCY 425.4087 SYMMETRY E IR-INTENSITY 324.66 RAMAN-INTENSITY 10 NMODE 12 14 .0189 .0327 -.0221 14 .0189 -.0079 .011 14 -.0163 .0124 .011 8 -.0274 .0169 -.0019 8 -.0092 -.0064 -.0407 8 -.0385 -.0105 .0426 8 .0283 -.0152 -.0019 8 -.001 -.0112 -.0407 8 .0102 -.0386 .0426 FREQUENCY 485.7061 SYMMETRY E IR-INTENSITY 917.05 RAMAN-INTENSITY 10 NMODE 13 14 -.0153 .0089 0 14 -.0234 .0089 -.0085 14 -.0193 .0158 .0085 8 .0362 .0161 -.0141 8 .0297 -.0006 .0457 8 .0184 .0134 -.0316 8 .0041 -.0394 .0141 8 .0154 -.0254 -.0457 8 -.0024 -.0226 .0316 FREQUENCY 485.7061 SYMMETRY E IR-INTENSITY 917.05 RAMAN-INTENSITY 10 NMODE 14 14 -.0135 -.0234 .0098 14 -.0135 -.0153 -.0049 14 -.0065 -.0193 -.0049 8 -.0031 .02 -.0447 8 -.0199 .0265 .0101 8 -.0059 .0378 .0345 8 .0189 .0073 -.0447 8 .0329 -.0039 .0101 8 .0356 .0138 .0345 FREQUENCY 497.5839 SYMMETRY A1 IR-INTENSITY 0 RAMAN-INTENSITY 10 NMODE 15 14 -.0093 .0054 0 14 0 -.0108 0 14 .0093 .0054 0 8 .047 -.0077 .0124 8 -.0168 .0445 .0124 8 -.0302 -.0368 .0124 8 .0302 -.0368 -.0124 8 -.047 -.0077 -.0124 8 .0168 .0445 -.0124 FREQUENCY 531.8321 SYMMETRY A2 IR-INTENSITY 481.08 RAMAN-INTENSITY 0 NMODE 16 14 -.0068 -.0118 -.0207 14 .0136 0 -.0207 14 -.0068 .0118 -.0207 8 .0286 -.026 .0182 8 .0082 .0377 .0182 8 -.0368 -.0118 .0182 8 -.0368 .0118 .0182 8 .0286 .026 .0182 8 .0082 -.0377 .0182 FREQUENCY 732.0496 SYMMETRY E IR-INTENSITY 42.71 RAMAN-INTENSITY 10 NMODE 17 14 -.007 .004 0 14 .0134 .004 -.0438 14 .0032 -.0136 .0438 8 -.0046 .0244 -.002 8 .0178 -.0005 -.0082 8 -.0149 -.0075 .0102 8 -.0234 -.0082 .002 8 .0093 -.0152 .0082 8 -.001 .0167 -.0102 FREQUENCY 732.0496 SYMMETRY E IR-INTENSITY 42.71 RAMAN-INTENSITY 10 NMODE 18 14 .0077 .0134 .0506 14 .0077 -.007 -.0253 14 -.0099 .0032 -.0253 8 .0134 .0035 .0106 8 -.0114 -.019 -.0071 8 -.0184 .0138 -.0035 8 -.0037 .0134 .0106 8 -.0107 -.0193 -.0071 8 .0211 -.0091 -.0035 FREQUENCY 819.0238 SYMMETRY A2 IR-INTENSITY 127.7 RAMAN-INTENSITY 0 NMODE 19 14 .0199 .0345 -.0088 14 -.0398 0 -.0088 14 .0199 -.0345 -.0088 8 .0031 -.0033 .0077 8 .0013 .0043 .0077 8 -.0044 -.001 .0077 8 -.0044 .001 .0077 8 .0031 .0033 .0077 8 .0013 -.0043 .0077 FREQUENCY 833.6567 SYMMETRY E IR-INTENSITY 406.35 RAMAN-INTENSITY 10 NMODE 20 14 -.0399 .023 0 14 .0191 .023 .0088 14 -.0104 -.0281 -.0088 8 .0165 -.0113 .0078 8 .0001 -.0201 -.0093 8 .0007 -.0016 .0015 8 .018 -.0086 -.0078 8 .0175 .0099 .0093 8 .0017 .0002 -.0015 FREQUENCY 833.6567 SYMMETRY E IR-INTENSITY 406.35 RAMAN-INTENSITY 10 NMODE 21 14 .011 .0191 -.0102 14 .011 -.0399 .0051 14 -.0401 -.0104 .0051 8 .0107 -.005 .0062 8 .0019 .0114 .0036 8 .0204 .0109 -.0098 8 -.0096 .0068 .0062 8 .0089 .0073 .0036 8 -.0008 .0231 -.0098 FREQUENCY 1128.1534 SYMMETRY E IR-INTENSITY 3399.51 RAMAN-INTENSITY 10 NMODE 22 14 -.0093 .0054 0 14 -.0185 .0054 -.0044 14 -.0139 .0133 .0044 8 -.0049 -.0168 -.0133 8 .0122 .0086 -.0125 8 .0257 -.019 .0258 8 .0121 .0126 .0133 8 -.0013 -.0149 .0125 8 .0292 -.0127 -.0258 FREQUENCY 1128.1534 SYMMETRY E IR-INTENSITY 3399.51 RAMAN-INTENSITY 10 NMODE 23 14 -.0107 -.0185 .0051 14 -.0107 -.0093 -.0026 14 -.0027 -.0139 -.0026 8 .0013 .0269 .0221 8 .0267 .0098 -.0226 8 -.0008 -.0037 .0005 8 .0226 .0146 .0221 8 -.0049 .028 -.0226 8 -.0028 -.0025 .0005 FREQUENCY 1135.2223 SYMMETRY A2 IR-INTENSITY 1835.71 RAMAN-INTENSITY 0 NMODE 24 14 -.0023 -.004 -.0167 14 .0046 0 -.0167 14 -.0023 .004 -.0167 8 .001 .0251 .0146 8 -.0222 -.0116 .0146 8 .0212 -.0134 .0146 8 .0212 .0134 .0146 8 .001 -.0251 .0146 8 -.0222 .0116 .0146 FREQUENCY 1142.0093 SYMMETRY A1 IR-INTENSITY 0 RAMAN-INTENSITY 10 NMODE 25 14 .0142 -.0082 0 14 0 .0164 0 14 -.0142 -.0082 0 8 .0022 .0229 .0183 8 -.0209 -.0095 .0183 8 .0187 -.0134 .0183 8 -.0187 -.0134 -.0183 8 -.0022 .0229 -.0183 8 .0209 -.0095 -.0183 FREQUENCY 1236.3236 SYMMETRY E IR-INTENSITY 46.4 RAMAN-INTENSITY 10 NMODE 26 14 .0005 -.0003 0 14 .0039 -.0003 -.0153 14 .0022 -.0032 .0153 8 -.0034 -.0281 -.0214 8 -.0265 -.0126 .0221 8 -.0015 -.0003 -.0007 8 .0227 .017 .0214 8 -.0024 .0293 -.0221 8 -.0005 .0014 .0007 FREQUENCY 1236.3236 SYMMETRY E IR-INTENSITY 46.4 RAMAN-INTENSITY 10 NMODE 27 14 .0023 .0039 .0176 14 .0023 .0005 -.0088 14 -.0007 .0022 -.0088 8 -.0008 -.0175 -.0131 8 .0147 .0056 -.0119 8 .027 -.0194 .0251 8 -.0148 -.0094 -.0131 8 -.0025 .0156 -.0119 8 -.0303 .0137 .0251 BARICE -1.82851270446432E-19 -9.71998858688928E-18 -1.16062437978104E-17 CONNB 6 1 4 1 7 2 5 2 9 3 6 3 8 BONDS 2 2 2 1 1 1 1 1 1 FRAG 1 1 1 1 1 1 1 1 1 1