input.file
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
MOPAC log |
id |
input.file |
name |
Input file section |
pattern |
\s*\*+\s*$\s*\*\s*CALCULATION\sDONE:.* |
endPattern |
\s*$\s*$\s* |
startOffset |
2 |
endOffset |
0 |
xml:base |
job/input.xml |
Input
*******************************************************************************
* CALCULATION DONE: Fri Jan 6 19:51:47 2017 *
* PM6 - The PM6 Hamiltonian to be used
* MOZYME - USE LOCALIZED M.O.s IN SOLVING THE SCF EQUATIONS
* PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS
* AUX - OUTPUT AUXILIARY INFORMATION
* PRTXYZ - PRINT CARTESIAN COORDINATES
* PRNT - EXTRA PRINTING IN EF ROUTINE
* DISP - PRINT DISPERSION AND HYDROGEN BOND ENERGIES
* PL - MONITOR CONVERGENCE IN DENSITY MATRIX
*******************************************************************************
PM6 MOZYME PRECISE PRTXYZ PRNT=5 DISP(1.0) PL AUX
AI
PM6 optimization
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 C -4.19184475 * 2.56171882 * 1.35180722 *
2 C -4.85437358 * 3.57297417 * 0.50049748 *
3 C -6.22952321 * 3.62747474 * 0.39522324 *
4 C -7.13930258 * 2.80943244 * 1.25599220 *
5 C -6.41595323 * 1.70580884 * 2.18557431 *
6 C -4.92595752 * 1.63926235 * 2.06986776 *
Output text
1<comment class="example.output" id="input.file">
2 <module cmlx:templateRef="input.file">
3 <module cmlx:templateRef="inputlines">
4 <list cmlx:templateRef="lines">
5 <scalar dataType="xsd:string" dictRef="mp:inputline">*******************************************************************************</scalar>
6 <scalar dataType="xsd:string" dictRef="mp:inputline">* CALCULATION DONE: Fri Jan 6 19:51:47 2017 *</scalar>
7 <scalar dataType="xsd:string" dictRef="mp:inputline">* PM6 - The PM6 Hamiltonian to be used</scalar>
8 <scalar dataType="xsd:string" dictRef="mp:inputline">* MOZYME - USE LOCALIZED M.O.s IN SOLVING THE SCF EQUATIONS</scalar>
9 <scalar dataType="xsd:string" dictRef="mp:inputline">* PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES</scalar>
10 <scalar dataType="xsd:string" dictRef="mp:inputline">* T= - A TIME OF 172800.0 SECONDS REQUESTED</scalar>
11 <scalar dataType="xsd:string" dictRef="mp:inputline">* DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS</scalar>
12 <scalar dataType="xsd:string" dictRef="mp:inputline">* AUX - OUTPUT AUXILIARY INFORMATION</scalar>
13 <scalar dataType="xsd:string" dictRef="mp:inputline">* PRTXYZ - PRINT CARTESIAN COORDINATES</scalar>
14 <scalar dataType="xsd:string" dictRef="mp:inputline">* PRNT - EXTRA PRINTING IN EF ROUTINE</scalar>
15 <scalar dataType="xsd:string" dictRef="mp:inputline">* DISP - PRINT DISPERSION AND HYDROGEN BOND ENERGIES</scalar>
16 <scalar dataType="xsd:string" dictRef="mp:inputline">* PL - MONITOR CONVERGENCE IN DENSITY MATRIX</scalar>
17 <scalar dataType="xsd:string" dictRef="mp:inputline">*******************************************************************************</scalar>
18 <scalar dataType="xsd:string" dictRef="mp:inputline">PM6 MOZYME PRECISE PRTXYZ PRNT=5 DISP(1.0) PL AUX</scalar>
19 <scalar dataType="xsd:string" dictRef="mp:inputline">AI</scalar>
20 <scalar dataType="xsd:string" dictRef="mp:inputline">PM6 optimization</scalar>
21 </list>
22 </module>
23 <module cmlx:templateRef="geometry">
24 <molecule id="initial">
25 <atomArray>
26 <atom elementType="C" id="a1" x3="0.19184475" y3="2.56171882" z3="1.35180722">
27 <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
28 <scalar dataType="xsd:integer" dictRef="g:atomicType">-4</scalar>
29 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
30 </atom>
31 <atom elementType="C" id="a2" x3="0.85437358" y3="3.57297417" z3="0.50049748">
32 <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
33 <scalar dataType="xsd:integer" dictRef="g:atomicType">-4</scalar>
34 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
35 </atom>
36 <atom elementType="C" id="a3" x3="0.22952321" y3="3.62747474" z3="0.39522324">
37 <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
38 <scalar dataType="xsd:integer" dictRef="g:atomicType">-6</scalar>
39 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
40 </atom>
41 <atom elementType="C" id="a4" x3="0.13930258" y3="2.80943244" z3="1.2559922">
42 <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
43 <scalar dataType="xsd:integer" dictRef="g:atomicType">-7</scalar>
44 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
45 </atom>
46 <atom elementType="C" id="a5" x3="0.41595323" y3="1.70580884" z3="2.18557431">
47 <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
48 <scalar dataType="xsd:integer" dictRef="g:atomicType">-6</scalar>
49 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
50 </atom>
51 <atom elementType="C" id="a6" x3="0.92595752" y3="1.63926235" z3="2.06986776">
52 <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
53 <scalar dataType="xsd:integer" dictRef="g:atomicType">-4</scalar>
54 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
55 </atom>
56 </atomArray>
57 </molecule>
58 </module>
59 </module>
60 </comment>
Template definition
1<templateList> <template id="inputlines" pattern="\s*\*+\s*$\s*\*\s*CALCULATION\sDONE:.*" endPattern="\s*ATOM\s*CHEMICAL\s*X\s*Y\s*Z\s*"> <record id="lines" repeat="*">{X,mp:inputline}</record>
2 </template> <template id="geometry" pattern="\s*ATOM\s*CHEMICAL\s*X\s*Y\s*Z\s*" endPattern="~"> <record repeat="3" /> <record id="atom" repeat="*">{I,cc:serial}{A,cc:elementType}{F,cc:x3}\*?{F,cc:y3}\*?{F,cc:z3}\*?</record> <transform process="delete" xpath="//cml:list[child::cml:scalar[@dictRef='cc:elementType' and text() = 'Tv']]" /> <transform id="atom" process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:serial']" dictRef="cc:serial" dataType="xsd:integer" /> <transform id="atom" process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:elementType']" dictRef="cc:elementType" dataType="xsd:string" /> <transform id="atom" process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:x3']" dictRef="cc:x3" dataType="xsd:double" /> <transform id="atom" process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:y3']" dictRef="cc:y3" dataType="xsd:double" /> <transform id="atom" process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:z3']" dictRef="cc:z3" dataType="xsd:double" /> <transform process="pullup" xpath=".//cml:list/cml:array" /> <transform process="delete" xpath=".//cml:list[count(*)=0]" /> <transform process="createMolecule" xpath=".//cml:list[@cmlx:templateRef='atom']/cml:array" id="initial" /> <transform process="delete" xpath=".//cml:molecule//cml:scalar[@dictRef='cc:serial']" /> <transform process="delete" xpath=".//cml:molecule//cml:scalar[@dictRef='cc:atomicNumber']" /> <transform process="pullup" xpath=".//cml:molecule" /> <transform process="delete" xpath=".//cml:list[count(*)=0]" /> <transform process="delete" xpath=".//cml:list[count(*)=0]" />
3 </template>
4 </templateList>