l716.forcematrix¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l716.forcematrix |
| name | Full mass-weighted force constant matrix |
| repeat | * |
| pattern | \s*Full mass-weighted force constant matrix:.* |
| endPattern | \s* |
| endOffset | 1 |
| xml:base | l716/l716.forcematrix.xml |
Input
Full mass-weighted force constant matrix:
Low frequencies --- 0.0018 0.0024 0.0026 6.3218 7.5564 17.5412
Low frequencies --- 55.1764 72.8335 137.6925
Diagonal vibrational polarizability:
26.5910881 4.6882388 9.8373439
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A A A
Frequencies -- 55.1630 72.8261 137.6920
Red. masses -- 18.1478 5.0229 13.6980
Frc consts -- 0.0325 0.0157 0.1530
IR Inten -- 2.0482 0.8181 0.0187
Atom AN X Y Z X Y Z X Y Z
1 6 0.06 0.00 -0.26 0.00 0.17 0.00 0.13 0.00 0.17
2 6 0.07 0.00 -0.26 0.13 0.13 0.17 0.14 -0.01 0.22
13 17 -0.49 0.00 0.17 0.00 -0.18 0.00 -0.32 0.00 -0.32
31 32 33
A A A
Frequencies -- 3208.5029 3209.2965 3220.1871
Red. masses -- 1.0935 1.0954 1.0956
Frc consts -- 6.6327 6.6474 6.6938
IR Inten -- 0.0967 1.3255 6.8401
Atom AN X Y Z X Y Z X Y Z
1 6 -0.03 0.00 0.02 0.00 0.00 0.00 -0.07 0.00 0.04
2 6 0.01 -0.02 -0.01 -0.02 0.03 0.01 -0.01 0.03 0.00
13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
Output text
<comment class="example.output" id="1716.forcematrix">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:lineCount="2" cmlx:templateRef="lowfreq">
<array dataType="xsd:double" size="9" dictRef="g:1716.lowfreq" cmlx:templateRef="lowfreq">0.0018 0.0024 0.0026 6.3218 7.5564 17.5412 55.1764 72.8335 137.6925</array>
</module>
<module cmlx:lineCount="1" cmlx:templateRef="l716.diagvib" /> 26.5910881 4.6882388 9.8373439
<array dataType="xsd:integer" size="6" dictRef="x:serial">1 2 3 31 32 33</array>
<array delimiter="|" dataType="xsd:string" size="6" dictRef="cc:irrep">|A|A|A|A|A|A|</array>
<array dataType="xsd:double" size="6" dictRef="cc:frequency">55.163 72.8261 137.692 3208.5029 3209.2965 3220.1871</array>
<array dataType="xsd:double" size="6" dictRef="cc:redmass">18.1478 5.0229 13.698 1.0935 1.0954 1.0956</array>
<array dataType="xsd:double" size="6" dictRef="cc:forceconst">0.0325 0.0157 0.153 6.6327 6.6474 6.6938</array>
<array dataType="xsd:double" size="6" dictRef="cc:irintensity">2.0482 0.8181 0.0187 0.0967 1.3255 6.8401</array>
<module cmlx:lineCount="25" cmlx:templateRef="l716.freq.chunkx">
<array dataType="xsd:integer" size="3" dictRef="x:serial">1 2 13</array>
<array dataType="xsd:integer" size="3" dictRef="cc:atomicNumber">6 6 17</array>
<array dataType="xsd:double" size="54" dictRef="cc:displacement">0.06 0.0 -0.26 0.0 0.17 0.0 0.13 0.0 0.17 0.07 0.0 -0.26 0.13 0.13 0.17 0.14 -0.01 0.22 -0.49 0.0 0.17 0.0 -0.18 0.0 -0.32 0.0 -0.32 -0.03 0.0 0.02 0.0 0.0 0.0 -0.07 0.0 0.04 0.01 -0.02 -0.01 -0.02 0.03 0.01 -0.01 0.03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</array>
</module>
</module>
</comment>
Template definition
<record />
<templateList> <xi:include href="l716/l716.lowfreq.xml" /> <xi:include href="l716/l716.diagvib.xml" /> <xi:include href="l716/l716.freq.chunk.xml" />
</templateList>