l716.forceconstants¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l716.forceconstants |
| name | Force constants in Cartesian coordinates |
| repeat | * |
| pattern | \s*Force constants in Cartesian coordinates\:\s*$.* |
| endPattern | \s\s\s\s\.*$\s?[A-Z].* |
| endOffset | 0 |
| xml:base | l716/l716.forceconstants.xml |
Input
Force constants in Cartesian coordinates:
1 2 3 4 5
1 0.565888D+00
2 -0.128506D+00 0.123742D+00
3 -0.210251D-01 -0.778257D-01 0.587786D+00
4 -0.504698D-01 0.836392D-02 -0.150095D-02 0.422679D-01
5 0.836052D-02 -0.216470D-01 -0.554360D-02 -0.706788D-02 0.178831D-01
6 0.155313D-02 0.571389D-02 -0.350545D+00 -0.714291D-03 -0.264119D-02
7 -0.286055D+00 0.892627D-02 0.124822D+00 0.454023D-02 0.236413D-04
8 -0.104744D-02 -0.216996D-01 0.998152D-02 0.108858D-02 0.419079D-02
9 0.121781D+00 0.476972D-02 -0.115020D+00 0.248610D-01 0.121752D-02
10 -0.222668D+00 0.107922D+00 -0.102846D+00 0.396420D-02 0.114317D-03
11 0.117910D+00 -0.850443D-01 0.713939D-01 -0.963422D-03 0.477647D-02
12 -0.102853D+00 0.653622D-01 -0.114978D+00 -0.208717D-01 0.135612D-01
13 -0.402967D-02 0.198789D-01 0.325553D-02 -0.282838D-03 -0.184074D-02
14 0.198804D-01 0.644063D-01 0.120397D-01 -0.183058D-02 -0.659270D-02
15 0.325327D-02 0.120319D-01 -0.741130D-02 -0.181724D-02 -0.676351D-02
16 -0.266511D-02 -0.165853D-01 -0.270591D-02 -0.196231D-04 0.410139D-03
17 -0.165975D-01 -0.597576D-01 -0.100459D-01 0.409377D-03 0.138928D-02
18 -0.270970D-02 -0.100521D-01 0.168220D-03 0.432661D-04 0.169562D-03
6 7 8 9 10
6 0.365251D+00
7 -0.396774D-02 0.295260D+00
8 -0.537661D-03 -0.560184D-02 0.179396D-01
9 -0.639216D-02 -0.133097D+00 -0.504526D-02 0.112311D+00
10 0.315302D-02 -0.114412D-01 0.120477D-01 -0.128108D-01 0.230049D+00
11 -0.246911D-02 -0.263373D-02 0.475737D-02 0.284875D-03 -0.117728D+00
12 -0.639316D-02 0.112170D-01 -0.619160D-02 0.901560D-02 0.112493D+00
13 -0.674998D-04 -0.292640D-02 -0.682356D-02 -0.441550D-03 -0.424118D-03
14 -0.233854D-03 -0.105353D-02 -0.656777D-02 -0.150894D-02 -0.252176D-02
15 -0.266892D-02 0.131563D-02 0.150708D-02 -0.237160D-04 -0.383647D-03
16 0.433823D-04 0.622631D-03 0.336536D-03 -0.293380D-03 0.519981D-03
17 0.167928D-03 0.339187D-03 0.137959D-02 0.282082D-03 0.165798D-03
18 0.747723D-03 -0.290234D-03 0.285921D-03 0.108984D-03 0.394027D-03
11 12 13 14 15
11 0.831240D-01
12 -0.712926D-01 0.112269D+00
13 0.325270D-02 -0.379079D-03 0.208450D-01
14 -0.910013D-02 -0.153984D-02 0.955817D-02 0.541122D-01
15 0.198295D-02 -0.220872D-04 0.150566D-02 0.591224D-02 0.190513D-01
16 0.162670D-03 0.393875D-03 -0.131819D-01 -0.240327D-01 -0.387368D-02
17 0.148655D-02 0.100596D-03 -0.240255D-01 -0.962579D-01 -0.146707D-01
18 0.999785D-04 0.108437D-03 -0.387307D-02 -0.146693D-01 -0.892525D-02
16 17 18
16 0.147241D-01
17 0.397087D-01 0.151760D+00
18 0.643571D-02 0.241660D-01 0.779189D-02
Force constants in internal coordinates:
Output text
<comment class="example.output" id="l716.forcematrix">
<module cmlx:templateRef="l716.forceconstants">
<array dataType="xsd:double" size="171" dictRef="cc:forceconst">0.565888 -0.128506 0.123742 -0.0210251 -0.0778257 0.587786 -0.0504698 0.00836392 -0.00150095 0.0422679 0.00836052 -0.021647 -0.0055436 -0.00706788 0.0178831 0.00155313 0.00571389 -0.350545 -7.14291E-4 -0.00264119 0.365251 -0.286055 0.00892627 0.124822 0.00454023 2.36413E-5 -0.00396774 0.29526 -0.00104744 -0.0216996 0.00998152 0.00108858 0.00419079 -5.37661E-4 -0.00560184 0.0179396 0.121781 0.00476972 -0.11502 0.024861 0.00121752 -0.00639216 -0.133097 -0.00504526 0.112311 -0.222668 0.107922 -0.102846 0.0039642 1.14317E-4 0.00315302 -0.0114412 0.0120477 -0.0128108 0.230049 0.11791 -0.0850443 0.0713939 -9.63422E-4 0.00477647 -0.00246911 -0.00263373 0.00475737 2.84875E-4 -0.117728 0.083124 -0.102853 0.0653622 -0.114978 -0.0208717 0.0135612 -0.00639316 0.011217 -0.0061916 0.0090156 0.112493 -0.0712926 0.112269 -0.00402967 0.0198789 0.00325553 -2.82838E-4 -0.00184074 -6.74998E-5 -0.0029264 -0.00682356 -4.4155E-4 -4.24118E-4 0.0032527 -3.79079E-4 0.020845 0.0198804 0.0644063 0.0120397 -0.00183058 -0.0065927 -2.33854E-4 -0.00105353 -0.00656777 -0.00150894 -0.00252176 -0.00910013 -0.00153984 0.00955817 0.0541122 0.00325327 0.0120319 -0.0074113 -0.00181724 -0.00676351 -0.00266892 0.00131563 0.00150708 -2.3716E-5 -3.83647E-4 0.00198295 -2.20872E-5 0.00150566 0.00591224 0.0190513 -0.00266511 -0.0165853 -0.00270591 -1.96231E-5 4.10139E-4 4.33823E-5 6.22631E-4 3.36536E-4 -2.9338E-4 5.19981E-4 1.6267E-4 3.93875E-4 -0.0131819 -0.0240327 -0.00387368 0.0147241 -0.0165975 -0.0597576 -0.0100459 4.09377E-4 0.00138928 1.67928E-4 3.39187E-4 0.00137959 2.82082E-4 1.65798E-4 0.00148655 1.00596E-4 -0.0240255 -0.0962579 -0.0146707 0.0397087 0.15176 -0.0027097 -0.0100521 1.6822E-4 4.32661E-5 1.69562E-4 7.47723E-4 -2.90234E-4 2.85921E-4 1.08984E-4 3.94027E-4 9.99785E-5 1.08437E-4 -0.00387307 -0.0146693 -0.00892525 0.00643571 0.024166 0.00779189</array>
</module>
</comment>
Template definition
<record id="forceconstants">{X,x:forceconstantsxx}</record>
<templateList> <template id="l716.forceconst.chunk" pattern="\s\s\s\s\s\s\s\s*\d+\s*[\d\s]*$.*" endPattern="((\s\s\s\s\s\s\s\s\s*[\s\d]+.*)|(\s?[A-Z].*))" repeat="*"> <record id="serial">{1_5I,cc:serial}</record> <record repeat="*" id="row">\s*{I,g:row}\s{1_5E,cc:forceconst}</record>
</template>
</templateList>
<transform process="joinArrays" xpath=".//cml:array[@dictRef='x:serial']" />
<transform process="addAttribute" xpath=".//cml:array[@dictRef='cc:forceconst']" name="cmlx:row" value="$string(../cml:scalar[@dictRef='g:row'])" />
<transform process="joinArrays" xpath=".//cml:array[@cmlx:row]" key="$string(@cmlx:row)" />
<transform process="joinArrays" xpath=".//cml:module[@cmlx:templateRef='l716.forceconst.chunk'][1]//cml:list[@cmlx:templateRef='row']//cml:array[@dictRef='cc:forceconst']" />
<transform process="delete" xpath=".//cml:scalar[@dictRef='g:row']" />
<transform process="delete" xpath=".//cml:array[@dictRef='cc:serial']" />
<transform process="pullup" xpath=".//cml:array" repeat="3" />
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="delete" xpath=".//cml:scalar[@dictRef='x:forceconstantsxx']" />
<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='l716.forceconst.chunk']" />
<transform process="delete" xpath="./text()" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />