atom.expansion ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
Template attributes ​
| Attribute | Value |
|---|---|
| source | MOLCAS log |
| id | atom.expansion |
| name | Multipole expansion for Atoms |
| pattern | \s*Multipole\sexpansion\sfor\sAtoms\s* |
| endPattern | \s*Quadrupole.*$\s* |
| repeat | * |
| endOffset | 1 |
| xml:base | modules/multipole/atom.expansion.xml |
Input ​
Multipole expansion for Atoms
*****************************
1 Atom 1 C1
**************************************************
Coord -0.84693608 1.56153837 0.00000000
Charge 0.46466842
Dipole -0.31439205 -0.59156970 -0.01270304
Quadrupole -2.54058690 0.55551308 0.00207019 -1.97448269 -0.01795433 -3.72046636
Polarizability 5.69713910 2.37630411 -0.12113305 8.33901278 -0.13142690 5.10107617
2 Atom 2 C2
**************************************************
Coord 1.78953422 1.56153837 0.00000000
Charge -0.19706266
Dipole -0.24696952 0.41206168 0.00136523
Quadrupole -3.89149899 -0.23294868 0.03228644 -4.19336343 0.01025287 -4.60817052
Polarizability 7.51927886 -3.19860941 -0.02843215 13.29941542 -0.09682608 6.84174130
3 Atom 3 C3
**************************************************
Coord 3.10769001 3.84385699 0.00000000
Charge -0.27844951
Dipole -0.56411692 -0.09388781 0.02022266
Quadrupole -4.06987789 -0.23090863 0.02073284 -4.45140264 -0.01970057 -4.70506987
Polarizability 13.75715174 0.05297448 -0.00343449 5.85916741 0.02466135 6.85569916
4 Atom 4 C4
**************************************************
Coord 1.78931502 6.12760802 -0.00226578
Charge 0.39954585
Dipole 0.34524404 0.26832244 0.02033704
Quadrupole -2.43304595 0.12781155 -0.03943609 -2.51870592 -0.18682088 -3.72201265
Polarizability 5.81427340 2.45309262 -0.13530530 9.08274525 0.20740200 4.72466507
5 Atom 5 C5
**************************************************
Coord -0.84652222 6.12746062 -0.00317096
Charge -0.20248038
Dipole 0.17009815 -0.46670197 0.04409797
Quadrupole -3.99041206 -0.25189648 -0.02700626 -4.25074151 -0.02648937 -4.60023952
Polarizability 7.66497782 -3.38677192 0.07199204 11.48046540 -0.08528472 6.98776643
6 Atom 6 C6
**************************************************
Coord -2.16479706 3.84428218 -0.00128879
Charge -0.20588361
Dipole 0.44606407 -0.01571884 -0.03459215
Quadrupole -4.03435923 -0.22638483 -0.05455493 -4.16953543 -0.01254124 -4.62720944
Polarizability 15.08051271 0.79018693 -0.01476013 6.25929149 0.04224224 6.75760625
7 Atom 7 H7
**************************************************
Coord 2.82795385 -0.23845033 0.00248499
Charge 0.17444234
Dipole 0.05320521 -0.06273914 0.00080646
Quadrupole -0.42709180 -0.07682424 0.00084548 -0.30772479 0.00006639 -0.50364047
Polarizability 1.82059660 -1.71231903 0.00698627 4.37523398 -0.01669012 1.11762919
8 Atom 8 H8
**************************************************
Coord 5.18578403 3.84400817 0.00119809
Charge 0.16358134
Dipole 0.08818788 -0.02564272 0.00149191
Quadrupole -0.29463334 0.03306381 0.01104682 -0.45711115 0.00166007 -0.49002008
Polarizability 4.68546034 -0.11419090 0.02476167 0.90884331 -0.00231597 1.08286816
9 Atom 9 H9
**************************************************
Coord -1.88610214 7.92701090 -0.00497187
Charge 0.16581545
Dipole -0.05358475 0.07796849 0.00385790
Quadrupole -0.44126827 -0.05312350 0.00294646 -0.32022970 -0.00226962 -0.50125780
Polarizability 2.01934037 -1.71989633 -0.00206720 3.70822420 -0.00614824 1.09863451
10 Atom 10 H10
**************************************************
Coord -4.24274746 3.84462800 -0.00162894
Charge 0.17098693
Dipole -0.08680722 0.00820226 -0.00440158
Quadrupole -0.28412499 0.00214765 -0.00699988 -0.46631596 -0.00060299 -0.50599843
Polarizability 5.20130309 0.20877928 -0.03987304 0.99249838 0.00070341 1.11079123
11 Atom 11 F11
**************************************************
Coord -2.12239414 -0.64786683 0.00104402
Charge -0.44872810
Dipole 0.04407320 0.07633563 0.00114219
Quadrupole -3.66714875 0.29767139 -0.00059423 -3.32498770 -0.00032175 -3.83226156
Polarizability 4.32835432 2.56879807 0.01243024 7.19706944 0.00277683 2.69596661
12 Atom 12 O12
**************************************************
Coord 3.14135372 8.46736480 -0.00241076
Charge -0.48646954
Dipole -0.20846701 -0.15556409 0.08918542
Quadrupole -4.08925092 0.62491478 -0.07331212 -3.44318095 0.01021684 -4.41876675
Polarizability 4.29182960 0.56022895 0.68160359 7.05788513 1.01757728 4.36442122
13 Atom 13 H13
**************************************************
Coord 4.50769054 8.37715364 -1.19240192
Charge 0.28003349
Dipole 0.14779129 -0.10527692 -0.19127435
Quadrupole -0.40921996 0.14964391 0.03194066 -0.46327081 -0.09879275 -0.55871050
Polarizability 3.26599728 1.92948067 -1.30106255 1.97523087 -1.04899605 1.27619527
SUMMED MULTIPOLES AND POLARIZABILITY FOR THE MOLECULE
*****************************************************
Coord 0.00000000 0.00000000 0.00000000
Charge -0.00000000
Dipole 0.53073300 0.16593964 -0.39414386
Quadrupole -27.91150595 -0.65737358 -2.18827711 -36.68585495 -3.51839161 -35.94023878
Polarizability 81.14621524 0.80805752 -0.84829411 80.53508304 -0.09232498 50.01506056
Coord 0.00000000 0.00000000 0.00000000
Charge -0.00000000
Dipole 0.53073300 0.16593964 -0.39414386
Quadrupole -27.91150595 -0.65737358 -2.18827711 -36.68585495 -3.51839161 -35.94023878
Output text ​
xml
<comment class="example.output" id="atom.expansion">
<module cmlx:templateRef="atom.expansion">
<scalar dataType="xsd:double" dictRef="m:atomicchargesum">-0.00000000</scalar>
<array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
<array dataType="xsd:string" dictRef="m:label" size="13">C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 F11 O12 H13</array>
<array dataType="xsd:double" dictRef="m:atomiccharge" size="13">0.46466842 -0.19706266 -0.27844951 0.39954585 -0.20248038 -0.20588361 0.17444234 0.16358134 0.16581545 0.17098693 -0.44872810 -0.48646954 0.28003349</array>
<array dataType="xsd:double" dictRef="x:coordssum" size="3">0.00000000 0.00000000 0.00000000</array>
<array dataType="xsd:double" dictRef="m:atomicdipolesum" size="3">0.53073300 0.16593964 -0.39414386</array>
<array dataType="xsd:double" dictRef="m:atomicquadrupolesum" size="6">-27.91150595 -0.65737358 -2.18827711 -36.68585495 -3.51839161 -35.94023878</array>
<array dataType="xsd:double" dictRef="m:atomicpolarizabilitysum" size="6">81.14621524 0.80805752 -0.84829411 80.53508304 -0.09232498 50.01506056</array>
<matrix cols="3" dataType="xsd:double" dictRef="x:coords" rows="13">-0.84693608 1.56153837 0.00000000 1.78953422 1.56153837 0.00000000 3.10769001 3.84385699 0.00000000 1.78931502 6.12760802 -0.00226578 -0.84652222 6.12746062 -0.00317096 -2.16479706 3.84428218 -0.00128879 2.82795385 -0.23845033 0.00248499 5.18578403 3.84400817 0.00119809 -1.88610214 7.92701090 -0.00497187 -4.24274746 3.84462800 -0.00162894 -2.12239414 -0.64786683 0.00104402 3.14135372 8.46736480 -0.00241076 4.50769054 8.37715364 -1.19240192</matrix>
<matrix cols="3" dataType="xsd:double" dictRef="m:atomicdipole" rows="13">-0.31439205 -0.59156970 -0.01270304 -0.24696952 0.41206168 0.00136523 -0.56411692 -0.09388781 0.02022266 0.34524404 0.26832244 0.02033704 0.17009815 -0.46670197 0.04409797 0.44606407 -0.01571884 -0.03459215 0.05320521 -0.06273914 0.00080646 0.08818788 -0.02564272 0.00149191 -0.05358475 0.07796849 0.00385790 -0.08680722 0.00820226 -0.00440158 0.04407320 0.07633563 0.00114219 -0.20846701 -0.15556409 0.08918542 0.14779129 -0.10527692 -0.19127435</matrix>
<matrix cols="6" dataType="xsd:double" dictRef="m:atomicquadrupole" rows="13">-2.54058690 0.55551308 0.00207019 -1.97448269 -0.01795433 -3.72046636 -3.89149899 -0.23294868 0.03228644 -4.19336343 0.01025287 -4.60817052 -4.06987789 -0.23090863 0.02073284 -4.45140264 -0.01970057 -4.70506987 -2.43304595 0.12781155 -0.03943609 -2.51870592 -0.18682088 -3.72201265 -3.99041206 -0.25189648 -0.02700626 -4.25074151 -0.02648937 -4.60023952 -4.03435923 -0.22638483 -0.05455493 -4.16953543 -0.01254124 -4.62720944 -0.42709180 -0.07682424 0.00084548 -0.30772479 0.00006639 -0.50364047 -0.29463334 0.03306381 0.01104682 -0.45711115 0.00166007 -0.49002008 -0.44126827 -0.05312350 0.00294646 -0.32022970 -0.00226962 -0.50125780 -0.28412499 0.00214765 -0.00699988 -0.46631596 -0.00060299 -0.50599843 -3.66714875 0.29767139 -0.00059423 -3.32498770 -0.00032175 -3.83226156 -4.08925092 0.62491478 -0.07331212 -3.44318095 0.01021684 -4.41876675 -0.40921996 0.14964391 0.03194066 -0.46327081 -0.09879275 -0.55871050</matrix>
<matrix cols="6" dataType="xsd:double" dictRef="m:atomicpolarizability" rows="13">5.69713910 2.37630411 -0.12113305 8.33901278 -0.13142690 5.10107617 7.51927886 -3.19860941 -0.02843215 13.29941542 -0.09682608 6.84174130 13.75715174 0.05297448 -0.00343449 5.85916741 0.02466135 6.85569916 5.81427340 2.45309262 -0.13530530 9.08274525 0.20740200 4.72466507 7.66497782 -3.38677192 0.07199204 11.48046540 -0.08528472 6.98776643 15.08051271 0.79018693 -0.01476013 6.25929149 0.04224224 6.75760625 1.82059660 -1.71231903 0.00698627 4.37523398 -0.01669012 1.11762919 4.68546034 -0.11419090 0.02476167 0.90884331 -0.00231597 1.08286816 2.01934037 -1.71989633 -0.00206720 3.70822420 -0.00614824 1.09863451 5.20130309 0.20877928 -0.03987304 0.99249838 0.00070341 1.11079123 4.32835432 2.56879807 0.01243024 7.19706944 0.00277683 2.69596661 4.29182960 0.56022895 0.68160359 7.05788513 1.01757728 4.36442122 3.26599728 1.92948067 -1.30106255 1.97523087 -1.04899605 1.27619527</matrix>
</module>
</comment>Template definition ​
xml
<templateList> <template id="atom" pattern="\s*[0-9]+\s*Atom.*" endPattern="\s*" endPattern2="~" repeat="*"> <record>.*Atom{I,cc:serial}{A,m:label}</record> <record /> <record>\s*Coord{3F,x:coords}</record> <record>\s*Charge{F,m:atomiccharge}</record> <record>\s*Dipole{3F,m:atomicdipole}</record> <record>\s*Quadrupole{6F,m:atomicquadrupole}</record> <record>\s*Polarizability{6F,m:atomicpolarizability}</record>
</template> <template id="sum" pattern="\s*SUMMED\sMULTIPOLES\sAND\sPOLARIZABILITY\sFOR\sTHE\sMOLECULE.*" endPattern="~"> <record repeat="3" /> <record>\s*Coord{3F,x:coordssum}</record> <record>\s*Charge{F,m:atomicchargesum}</record> <record>\s*Dipole{3F,m:atomicdipolesum}</record> <record>\s*Quadrupole{6F,m:atomicquadrupolesum}</record> <record>\s*Polarizability{6F,m:atomicpolarizabilitysum}</record>
</template>
</templateList>
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:serial']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:label']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:atomiccharge']" />
<transform process="createMatrix" xpath="." from=".//cml:array[@dictRef='x:coords']" dictRef="x:coords" />
<transform process="createMatrix" xpath="." from=".//cml:array[@dictRef='m:atomicdipole']" dictRef="m:atomicdipole" />
<transform process="createMatrix" xpath="." from=".//cml:array[@dictRef='m:atomicquadrupole']" dictRef="m:atomicquadrupole" />
<transform process="createMatrix" xpath="." from=".//cml:array[@dictRef='m:atomicpolarizability']" dictRef="m:atomicpolarizability" />
<transform process="move" xpath=".//cml:scalar" to="." />
<transform process="move" xpath=".//cml:array" to="." />
<transform process="move" xpath=".//cml:matrix" to="." />
<transform process="delete" xpath=".//cml:list[count(*)= 0 ]" />
<transform process="delete" xpath=".//cml:list[count(*)= 0 ]" />
<transform process="delete" xpath=".//cml:module[count(*)= 0 ]" />