vibrations¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | ADF log |
| id | vibrations |
| name | Frequencies and normal modes |
| pattern | \s*Vibrations\sand\sNormal\sModes.* |
| endPattern | \s+List\sof\sAll\sFrequencies.* |
| offset | -1 |
| endOffset | 0 |
| repeat | * |
| xml:base | frequencyanalysis/vibrations.xml |
Input
===========================
Vibrations and Normal Modes *** (cartesian coordinates, NOT mass-weighted) ***
===========================
The headers on the normal mode eigenvectors below give the Frequency in cm-1
(a negative value means an imaginary frequency, no output for (almost-)zero frequencies)
-28.256 45.406 54.750
------------------------ ------------------------ ------------------------
1.C -0.012 0.007 -0.020 0.041 -0.105 -0.038 -0.005 -0.030 0.101
2.C -0.004 0.034 -0.019 0.035 -0.097 -0.044 0.022 -0.037 0.100
3.C -0.019 0.001 -0.004 0.012 -0.113 -0.038 -0.023 -0.039 0.094
4.C 0.010 0.043 0.000 0.012 -0.104 -0.038 0.022 -0.031 0.099
5.C 0.009 0.029 0.012 -0.054 -0.129 -0.034 -0.011 -0.035 0.098
6.C 0.013 -0.016 -0.022 0.029 -0.099 -0.038 -0.025 -0.028 0.091
7.C -0.014 0.051 -0.027 0.008 -0.086 -0.036 0.024 -0.034 0.095
8.C -0.026 -0.035 -0.003 0.039 -0.084 -0.047 -0.048 -0.056 0.074
9.C 0.006 0.066 0.001 0.021 -0.076 -0.020 0.043 -0.007 0.095
100.940 118.700 121.007
------------------------ ------------------------ ------------------------
1.C 0.088 0.006 0.008 -0.002 -0.040 0.029 0.022 0.033 0.035
2.C 0.095 0.007 0.000 -0.018 -0.040 0.029 0.005 0.032 0.034
3.C 0.060 -0.008 0.007 -0.014 -0.042 0.030 0.042 0.033 0.038
4.C 0.075 -0.005 0.000 -0.041 -0.042 0.033 0.012 0.033 0.036
5.C 0.004 -0.020 0.005 -0.040 -0.041 0.031 0.037 0.033 0.037
6.C 0.071 0.023 0.010 0.016 -0.050 0.035 0.018 0.039 0.039
7.C 0.078 0.025 -0.001 -0.014 -0.047 0.033 -0.015 0.041 0.040
8.C 0.058 -0.009 -0.002 -0.002 -0.046 0.035 0.055 0.032 0.049
9.C 0.074 -0.005 0.007 -0.053 -0.042 0.044 -0.006 0.034 0.045
Output text
<comment class="example.output" id="vibrations">
<module cmlx:lineCount="36" cmlx:templateRef="vibrations">
<array dataType="xsd:double" size="6" dictRef="cc:frequency">-28.256 45.406 54.75 100.94 118.7 121.007</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="9">C C C C C C C C C</array>
<array dataType="xsd:double" size="162" dictRef="cc:displacement">-0.012 0.007 -0.02 -0.004 0.034 -0.019 -0.019 0.001 -0.004 0.01 0.043 0.0 0.009 0.029 0.012 0.013 -0.016 -0.022 -0.014 0.051 -0.027 -0.026 -0.035 -0.003 0.006 0.066 0.001 0.041 -0.105 -0.038 0.035 -0.097 -0.044 0.012 -0.113 -0.038 0.012 -0.104 -0.038 -0.054 -0.129 -0.034 0.029 -0.099 -0.038 0.008 -0.086 -0.036 0.039 -0.084 -0.047 0.021 -0.076 -0.02 -0.005 -0.03 0.101 0.022 -0.037 0.1 -0.023 -0.039 0.094 0.022 -0.031 0.099 -0.011 -0.035 0.098 -0.025 -0.028 0.091 0.024 -0.034 0.095 -0.048 -0.056 0.074 0.043 -0.007 0.095 0.088 0.006 0.008 0.095 0.007 0.0 0.06 -0.008 0.007 0.075 -0.005 0.0 0.004 -0.02 0.005 0.071 0.023 0.01 0.078 0.025 -0.001 0.058 -0.009 -0.002 0.074 -0.005 0.007 -0.002 -0.04 0.029 -0.018 -0.04 0.029 -0.014 -0.042 0.03 -0.041 -0.042 0.033 -0.04 -0.041 0.031 0.016 -0.05 0.035 -0.014 -0.047 0.033 -0.002 -0.046 0.035 -0.053 -0.042 0.044 0.022 0.033 0.035 0.005 0.032 0.034 0.042 0.033 0.038 0.012 0.033 0.036 0.037 0.033 0.037 0.018 0.039 0.039 -0.015 0.041 0.04 0.055 0.032 0.049 -0.006 0.034 0.045</array>
</module>
</comment>
Template definition
<record repeat="8" />
<templateList> <template pattern="(\s*[-0-9\.]+\s*){1,3}+" endPattern="\s*" endOffset="0" repeat="*"> <templateList> <template pattern="(\s*[-0-9\.]+\s*){1,3}+" endPattern=".*" endOffset="1"> <record id="freq">{1_3F,cc:frequency}</record>
</template> <template pattern="\s*\S+\.[a-zA-Z]+(\s+\S+){9}\s*" endPattern="~"> <record id="displacement3" makeArray="true" repeat="*">\s*\S+\.{A,cc:elementType}{3F,cc:displacement}{3F,cc:displacement2}{3F,cc:displacement3}</record>
</template> <template pattern="\s*\S+\.[a-zA-Z]+(\s+\S+){6}\s*" endPattern="~"> <record id="displacement2" makeArray="true" repeat="*">\s*\S+\.{A,cc:elementType}{3F,cc:displacement}{3F,cc:displacement2}</record>
</template> <template pattern="\s*\S+\.[a-zA-Z]+(\s+\S+){3}\s*" endPattern="~"> <record id="displacement1" makeArray="true" repeat="*">\s*\S+\.{A,cc:elementType}{3F,cc:displacement}</record>
</template>
</templateList>
</template>
</templateList>
<transform process="joinArrays" xpath=".//cml:array[@dictRef='cc:frequency']" />
<transform process="joinArrays" xpath=".//cml:array[starts-with(@dictRef,'cc:displacement')]" />
<transform process="pullup" xpath=".//cml:array" repeat="3" />
<transform process="delete" xpath="(.//cml:array[@dictRef='cc:elementType'])[position() >=2]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath="./cml:module" />