l601.fermi
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Gaussian log |
id |
l601.fermi |
name |
Isotropic Fermi Contact Couplings |
pattern |
\s*Isotropic Fermi Contact Couplings.* |
repeat |
* |
endPattern |
\s* |
xml:base |
l601/l601.fermi.xml |
Input
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.02539 28.54777 10.18656 9.52251
2 C(13) 0.00582 6.54434 2.33518 2.18296
13 Cl(35) 0.05688 24.94015 8.89927 8.31914
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.005300 -0.061839 0.056540
2 Atom -0.039723 -0.068059 0.107782
13 Atom 0.621221 -2.038530 1.417309
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000010 0.095387 0.000013
2 Atom 0.005157 0.081893 0.006262
13 Atom 0.000344 3.043747 0.000390
--------------------------------------------------------
Output text
1<comment class="example.output" id="l601.fermi">
2 <module cmlx:templateRef="l601.fermi">
3 <list cmlx:lineCount="3" cmlx:templateRef="fermi.atom">
4 <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 13</array>
5 <array dataType="xsd:string" dictRef="x:elementType" size="3">C C Cl</array>
6 <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="3">13 13 35</array>
7 <array dataType="xsd:double" dictRef="cc:coupling" size="3">0.02539 0.00582 0.05688</array>
8 <array dataType="xsd:double" dictRef="cc:coupling" size="3">28.54777 6.54434 24.94015</array>
9 <array dataType="xsd:double" dictRef="cc:coupling" size="3">10.18656 2.33518 8.89927</array>
10 <array dataType="xsd:double" dictRef="cc:coupling" size="3">9.52251 2.18296 8.31914</array>
11 </list>
12 <list cmlx:lineCount="3" cmlx:templateRef="fermi.spindipole">
13 <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 13</array>
14 <array dataType="xsd:double" dictRef="g:spindipole.xx" size="3">0.0053 -0.039723 0.621221</array>
15 <array dataType="xsd:double" dictRef="g:spindipole.yy" size="3">-0.061839 -0.068059 -2.03853</array>
16 <array dataType="xsd:double" dictRef="g:spindipole.zz" size="3">0.05654 0.107782 1.417309</array>
17 </list>
18 <list cmlx:lineCount="3" cmlx:templateRef="fermi.spindipole">
19 <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 13</array>
20 <array dataType="xsd:double" dictRef="g:spindipole.xy" size="3">1.0E-5 0.005157 3.44E-4</array>
21 <array dataType="xsd:double" dictRef="g:spindipole.xz" size="3">0.095387 0.081893 3.043747</array>
22 <array dataType="xsd:double" dictRef="g:spindipole.yz" size="3">1.3E-5 0.006262 3.9E-4</array>
23 </list>
24 </module>
25 </comment>
Template definition
1<record repeat="2" />
2<record id="fermi.atom" repeat="*" makeArray="true">\s*{I,cc:serial}{A,x:elementType}\({I,x:isotopeNumber}\)\s{F,cc:coupling,u:au}\s{F,cc:coupling,u:mhz}\s{F,cc:coupling,u:gauss}\s{F,cc:coupling,u:ten4cm-1}\s*</record>
3<record repeat="4" />
4<record id="fermi.spindipole" repeat="*" makeArray="true">\s*{I,cc:serial}\s*Atom\s*{F,g:spindipole.xx}{F,g:spindipole.yy}{F,g:spindipole.zz}</record>
5<record repeat="3" />
6<record id="fermi.spindipole" repeat="*" makeArray="true">\s*{I,cc:serial}\s*Atom\s*{F,g:spindipole.xy}{F,g:spindipole.xz}{F,g:spindipole.yz}</record>
7<record repeat="1" />
8<transform process="delete" xpath=".//cml:list[count(*)=0]" />
9<transform process="delete" xpath=".//cml:list[count(*)=0]" />