input

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	Orca log
id	input
name	Input file section
pattern	\s=+\s$\s+INPUT\sFILE\s$\s=+\s*
endPattern	.\\\\END\sOF\sINPUT\\\\\s$\s=+\s
endOffset	2
xml:base	input.xml

Comment

================================================================================
                                       INPUT FILE
================================================================================
NAME = run.inp
|  1> %PAL NPROCS 1 END
|  2> ! HF def2-SVP TightSCF Opt
|  3>
|  4> %geom Constraints
|  5>         &#123; A 1 0 2 90.0 C&#125;
|  6>       end
|  7>  end
|  8>
|  9> %basis basis SV
| 10>   newGTO O "6-31G" end
| 11> end
| 12>
| 13> * xyzfile 0 1 h2o.xyz
| 14>
| 15>
| 16>
| 17>
| 18>                          ****END OF INPUT****
================================================================================

Input

================================================================================
                                       INPUT FILE
================================================================================
NAME = ch2.inp
|  1> ! TZVPP TightSCF mrddci3
|  2> * xyz 0 3
|  3> C 0 0 0
|  4> H 0.7 0.5 0
|  5> H -0.7 0.5 0
|  6> *
|  7> 
|  8> %CASSCF nel 2
|  9>         norb 2
| 10>         nevpt2 true
| 11>         end
| 12> 
| 13> $new_job
| 14> ! TZVPP TightSCF mrddci3
| 15> * xyz 0 1
| 16> C 0 0 0
| 17> H 0.7 0.5 0
| 18> H -0.7 0.5 0
| 19> *
| 20> 
| 21> %CASSCF nel 2
| 22>         norb 2
| 23>         nevpt2 true
| 24>         end
| 25> 
| 26> 
| 27> 
| 28> 
| 29>                          ****END OF INPUT****
================================================================================

Input

================================================================================
                                       INPUT FILE
================================================================================
NAME = phen3.inp
|  1> ! OPBE opt def2-SV(P) def2-SVP/C TightSCF UNO
|  2> 
|  3> %output
|  4> Print[ P_UNO_OccNum ] = 1
|  5> end
|  6> 
|  7> * xyz 2 5
|  8>   Fe    -0.000094   -0.001538    0.015314  newgto "def2-TZVP" end
|  9>   N     -1.301044    0.998903    1.550485  newgto "def2-TZVP" end
| 10>   N      1.302490   -1.000716    1.549739  newgto "def2-TZVP" end
| 11>   N      0.877835   -1.039833   -1.732390  newgto "def2-TZVP" end
| 12>   N      1.803903    1.327699    0.218253  newgto "def2-TZVP" end
| 13>   N     -1.805188   -1.328750    0.218929  newgto "def2-TZVP" end
| 14>   N     -0.878918    1.035806   -1.731790  newgto "def2-TZVP" end
| 15>   C      2.460016   -0.340681    1.821585
| 16>   C      2.730294    0.885483    1.110808
| 17>   C     -2.731299   -0.885256    1.111155  newgto "def2-TZVP" end
| 18>   C     -2.459525    0.340464    1.822082
| 19>   C      0.463935   -0.550934   -2.934373
| 20>   C     -0.463690    0.548788   -2.934056
| 21>   C      2.047074    2.465059   -0.433956
| 22>   C      3.211011    3.231578   -0.247375
| 23>   C      4.164130    2.791912    0.656265
| 24>   C      3.941678    1.589394    1.369698
| 25>   C      1.036911   -2.124723    2.215329
| 26>   C      1.895435   -2.668035    3.186206
| 27>   C      3.083317   -2.013737    3.467470
| 28>   C      3.399856   -0.816922    2.781193
| 29>   C     -1.737566    2.058717   -1.726788
| 30>   C     -2.234269    2.657100   -2.895804
| 31>   C     -1.822954    2.170682   -4.126369
| 32>   C     -0.914116    1.087777   -4.174257
| 33>   C      1.736446   -2.062746   -1.728012
| 34>   C      2.234462   -2.659281   -2.897424
| 35>   C      1.824624   -2.170848   -4.127684
| 36>   C      0.915814   -1.087894   -4.174916
| 37>   C     -2.049804   -2.465681   -0.433491
| 38>   C     -1.034112    2.122536    2.216195
| 39>   C     -3.214997   -3.230418   -0.247505
| 40>   C     -4.167827   -2.789427    0.655794
| 41>   C     -3.943830   -1.587369    1.369496
| 42>   C     -1.892058    2.666935    3.186965
| 43>   C     -3.080905    2.014270    3.467939
| 44>   C     -3.398953    0.817967    2.781471
| 45>   C      0.441990   -0.523293   -5.403715
| 46>   C     -0.438783    0.525214   -5.403400
| 47>   C     -4.872873   -1.070288    2.330471
| 48>   C     -4.608837    0.086400    3.014072
| 49>   C      4.871150    1.073580    2.330935
| 50>   C      4.608607   -0.083612    3.014264
| 51>   H     -1.285955   -2.794672   -1.148155
| 52>   H     -3.352130   -4.158501   -0.815074
| 53>   H     -5.089400   -3.361421    0.825026
| 54>   H     -5.802742   -1.622730    2.514855
| 55>   H     -5.324945    0.468973    3.752341
| 56>   H     -3.777935    2.414392    4.216304
| 57>   H     -1.615547    3.595972    3.699428
| 58>   H     -0.090529    2.626059    1.972774
| 59>   H      2.196012   -2.613482   -5.060524
| 60>   H      0.798347   -0.946694   -6.350950
| 61>   H     -0.793956    0.950214   -6.350365
| 62>   H      2.937378   -3.498076   -2.821441
| 63>   H      2.055069   -2.432675   -0.746963
| 64>   H     -2.193172    2.614891   -5.058925
| 65>   H     -2.937300    3.495753   -2.819270
| 66>   H     -2.057256    2.427150   -0.745533
| 67>   H      0.093991   -2.629435    1.971734
| 68>   H      1.620108   -3.597482    3.698555
| 69>   H      3.780739   -2.412933    4.215961
| 70>   H      5.325045   -0.465223    3.752708
| 71>   H      5.800121    1.627401    2.515730
| 72>   H      5.084749    3.365302    0.825979
| 73>   H      3.346967    4.159951   -0.814756
| 74>   H      1.283007    2.792984   -1.148873
| 75> *
| 76> 
| 77> 
| 78> 
| 79>                          ****END OF INPUT****
================================================================================

Output text

xml

<comment class="example.output" id="input">
       <module cmlx:templateRef="input">
          <module cmlx:templateRef="job">
             <molecule id="initial">
                <atomArray>
                   <atom elementType="C" id="a1" x3="0.0000" y3="0.0000" z3="0.0000">
                      <scalar dataType="" dictRef="cc:basis" />
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="H" id="a2" x3="0.7000" y3="0.5000" z3="0.0000">
                      <scalar dataType="" dictRef="cc:basis" />
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a3" x3="-0.7000" y3="0.5000" z3="0.0000">
                      <scalar dataType="" dictRef="cc:basis" />
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                </atomArray>
                <bondArray>
                   <bond atomRefs2="a1 a2" order="S" />
                   <bond atomRefs2="a1 a3" order="S" />
                </bondArray>
                <formula concise="C 1 H 2">
                   <atomArray count="1 2" elementType="C H" />
                </formula>
                <property dictRef="cml:molmass">
                   <scalar units="unit:dalton">12.0107</scalar>
                </property>
             </molecule>
             <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
             <scalar dataType="xsd:integer" dictRef="cc:multiplicity">3</scalar>
             <array dataType="xsd:string" dictRef="cc:keywords" size="3">TZVPP TightSCF mrddci3</array>
             <module cmlx:templateRef="block">
                <scalar dataType="xsd:string" dictRef="o:type">CASSCF</scalar>
                <scalar dataType="xsd:string" dictRef="o:parameters">nel 2</scalar>
                <scalar dataType="xsd:string" dictRef="o:parameter">norb 2</scalar>
                <scalar dataType="xsd:string" dictRef="o:parameter">nevpt2 true</scalar>
             </module>
          </module>
          <module cmlx:templateRef="job">
             <molecule id="initial">
                <atomArray>
                   <atom elementType="C" id="a1" x3="0.0000" y3="0.0000" z3="0.0000">
                      <scalar dataType="" dictRef="cc:basis" />
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="H" id="a2" x3="0.7000" y3="0.5000" z3="0.0000">
                      <scalar dataType="" dictRef="cc:basis" />
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a3" x3="-0.7000" y3="0.5000" z3="0.0000">
                      <scalar dataType="" dictRef="cc:basis" />
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                </atomArray>
                <bondArray>
                   <bond atomRefs2="a1 a2" order="S" />
                   <bond atomRefs2="a1 a3" order="S" />
                </bondArray>
                <formula concise="C 1 H 2">
                   <atomArray count="1 2" elementType="C H" />
                </formula>
                <property dictRef="cml:molmass">
                   <scalar units="unit:dalton">12.0107</scalar>
                </property>
             </molecule>
             <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
             <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
             <array dataType="xsd:string" dictRef="cc:keywords" size="3">TZVPP TightSCF mrddci3</array>
             <module cmlx:templateRef="block">
                <scalar dataType="xsd:string" dictRef="o:type">CASSCF</scalar>
                <scalar dataType="xsd:string" dictRef="o:parameters">nel 2</scalar>
                <scalar dataType="xsd:string" dictRef="o:parameter">norb 2</scalar>
                <scalar dataType="xsd:string" dictRef="o:parameter">nevpt2 true</scalar>
             </module>
          </module>
       </module>  
    </comment>

Output text

xml

<comment class="example.output" id="input2">
       <module cmlx:templateRef="input">
          <module cmlx:templateRef="job">
             <molecule id="initial">
                <atomArray>
                   <atom elementType="Fe" id="a1" x3="-0.000094" y3="-0.001538" z3="0.015314">
                      <scalar dataType="xsd:string" dictRef="cc:basis">def2-TZVP</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                   </atom>
                   <atom elementType="N" id="a2" x3="-1.301044" y3="0.998903" z3="1.550485">
                      <scalar dataType="xsd:string" dictRef="cc:basis">def2-TZVP</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                   </atom>
                   <atom elementType="N" id="a3" x3="1.30249" y3="-1.000716" z3="1.549739">
                      <scalar dataType="xsd:string" dictRef="cc:basis">def2-TZVP</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                   </atom>
                   <atom elementType="N" id="a4" x3="0.877835" y3="-1.039833" z3="-1.73239">
                      <scalar dataType="xsd:string" dictRef="cc:basis">def2-TZVP</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                   </atom>
                   <atom elementType="N" id="a5" x3="1.803903" y3="1.327699" z3="0.218253">
                      <scalar dataType="xsd:string" dictRef="cc:basis">def2-TZVP</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                   </atom>
                   <atom elementType="N" id="a6" x3="-1.805188" y3="-1.32875" z3="0.218929">
                      <scalar dataType="xsd:string" dictRef="cc:basis">def2-TZVP</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                   </atom>
                   <atom elementType="N" id="a7" x3="-0.878918" y3="1.035806" z3="-1.73179">
                      <scalar dataType="xsd:string" dictRef="cc:basis">def2-TZVP</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                   </atom>
                   <atom elementType="C" id="a8" x3="2.460016" y3="-0.340681" z3="1.821585">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a9" x3="2.730294" y3="0.885483" z3="1.110808">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a10" x3="-2.731299" y3="-0.885256" z3="1.111155">
                      <scalar dataType="xsd:string" dictRef="cc:basis">def2-TZVP</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a11" x3="-2.459525" y3="0.340464" z3="1.822082">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a12" x3="0.463935" y3="-0.550934" z3="-2.934373">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a13" x3="-0.46369" y3="0.548788" z3="-2.934056">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a14" x3="2.047074" y3="2.465059" z3="-0.433956">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a15" x3="3.211011" y3="3.231578" z3="-0.247375">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a16" x3="4.16413" y3="2.791912" z3="0.656265">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a17" x3="3.941678" y3="1.589394" z3="1.369698">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a18" x3="1.036911" y3="-2.124723" z3="2.215329">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a19" x3="1.895435" y3="-2.668035" z3="3.186206">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a20" x3="3.083317" y3="-2.013737" z3="3.46747">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a21" x3="3.399856" y3="-0.816922" z3="2.781193">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a22" x3="-1.737566" y3="2.058717" z3="-1.726788">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a23" x3="-2.234269" y3="2.6571" z3="-2.895804">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a24" x3="-1.822954" y3="2.170682" z3="-4.126369">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a25" x3="-0.914116" y3="1.087777" z3="-4.174257">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a26" x3="1.736446" y3="-2.062746" z3="-1.728012">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a27" x3="2.234462" y3="-2.659281" z3="-2.897424">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a28" x3="1.824624" y3="-2.170848" z3="-4.127684">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a29" x3="0.915814" y3="-1.087894" z3="-4.174916">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a30" x3="-2.049804" y3="-2.465681" z3="-0.433491">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a31" x3="-1.034112" y3="2.122536" z3="2.216195">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a32" x3="-3.214997" y3="-3.230418" z3="-0.247505">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a33" x3="-4.167827" y3="-2.789427" z3="0.655794">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a34" x3="-3.94383" y3="-1.587369" z3="1.369496">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a35" x3="-1.892058" y3="2.666935" z3="3.186965">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a36" x3="-3.080905" y3="2.01427" z3="3.467939">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a37" x3="-3.398953" y3="0.817967" z3="2.781471">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a38" x3="0.44199" y3="-0.523293" z3="-5.403715">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a39" x3="-0.438783" y3="0.525214" z3="-5.4034">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a40" x3="-4.872873" y3="-1.070288" z3="2.330471">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a41" x3="-4.608837" y3="0.0864" z3="3.014072">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a42" x3="4.87115" y3="1.07358" z3="2.330935">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="C" id="a43" x3="4.608607" y3="-0.083612" z3="3.014264">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                   </atom>
                   <atom elementType="H" id="a44" x3="-1.285955" y3="-2.794672" z3="-1.148155">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a45" x3="-3.35213" y3="-4.158501" z3="-0.815074">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a46" x3="-5.0894" y3="-3.361421" z3="0.825026">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a47" x3="-5.802742" y3="-1.62273" z3="2.514855">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a48" x3="-5.324945" y3="0.468973" z3="3.752341">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a49" x3="-3.777935" y3="2.414392" z3="4.216304">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a50" x3="-1.615547" y3="3.595972" z3="3.699428">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a51" x3="-0.090529" y3="2.626059" z3="1.972774">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a52" x3="2.196012" y3="-2.613482" z3="-5.060524">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a53" x3="0.798347" y3="-0.946694" z3="-6.35095">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a54" x3="-0.793956" y3="0.950214" z3="-6.350365">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a55" x3="2.937378" y3="-3.498076" z3="-2.821441">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a56" x3="2.055069" y3="-2.432675" z3="-0.746963">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a57" x3="-2.193172" y3="2.614891" z3="-5.058925">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a58" x3="-2.9373" y3="3.495753" z3="-2.81927">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a59" x3="-2.057256" y3="2.42715" z3="-0.745533">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a60" x3="0.093991" y3="-2.629435" z3="1.971734">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a61" x3="1.620108" y3="-3.597482" z3="3.698555">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a62" x3="3.780739" y3="-2.412933" z3="4.215961">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a63" x3="5.325045" y3="-0.465223" z3="3.752708">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a64" x3="5.800121" y3="1.627401" z3="2.51573">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a65" x3="5.084749" y3="3.365302" z3="0.825979">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a66" x3="3.346967" y3="4.159951" z3="-0.814756">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                   <atom elementType="H" id="a67" x3="1.283007" y3="2.792984" z3="-1.148873">
                      <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
                      <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                   </atom>
                </atomArray>
                <bondArray>
                   <bond atomRefs2="a2 a11" order="S" />
                   <bond atomRefs2="a2 a31" order="S" />
                   <bond atomRefs2="a3 a8" order="S" />
                   <bond atomRefs2="a3 a18" order="S" />
                   <bond atomRefs2="a4 a12" order="S" />
                   <bond atomRefs2="a4 a26" order="S" />
                   <bond atomRefs2="a5 a9" order="S" />
                   <bond atomRefs2="a5 a14" order="S" />
                   <bond atomRefs2="a6 a10" order="S" />
                   <bond atomRefs2="a6 a30" order="S" />
                   <bond atomRefs2="a7 a13" order="S" />
                   <bond atomRefs2="a7 a22" order="S" />
                   <bond atomRefs2="a8 a9" order="S" />
                   <bond atomRefs2="a8 a21" order="S" />
                   <bond atomRefs2="a9 a17" order="S" />
                   <bond atomRefs2="a10 a11" order="S" />
                   <bond atomRefs2="a10 a34" order="S" />
                   <bond atomRefs2="a11 a37" order="S" />
                   <bond atomRefs2="a12 a13" order="S" />
                   <bond atomRefs2="a12 a29" order="S" />
                   <bond atomRefs2="a13 a25" order="S" />
                   <bond atomRefs2="a14 a15" order="S" />
                   <bond atomRefs2="a14 a67" order="S" />
                   <bond atomRefs2="a15 a16" order="S" />
                   <bond atomRefs2="a15 a66" order="S" />
                   <bond atomRefs2="a16 a17" order="S" />
                   <bond atomRefs2="a16 a65" order="S" />
                   <bond atomRefs2="a17 a42" order="S" />
                   <bond atomRefs2="a18 a19" order="S" />
                   <bond atomRefs2="a18 a60" order="S" />
                   <bond atomRefs2="a19 a20" order="S" />
                   <bond atomRefs2="a19 a61" order="S" />
                   <bond atomRefs2="a20 a21" order="S" />
                   <bond atomRefs2="a20 a62" order="S" />
                   <bond atomRefs2="a21 a43" order="S" />
                   <bond atomRefs2="a22 a23" order="S" />
                   <bond atomRefs2="a22 a59" order="S" />
                   <bond atomRefs2="a23 a24" order="S" />
                   <bond atomRefs2="a23 a58" order="S" />
                   <bond atomRefs2="a24 a25" order="S" />
                   <bond atomRefs2="a24 a57" order="S" />
                   <bond atomRefs2="a25 a39" order="S" />
                   <bond atomRefs2="a26 a27" order="S" />
                   <bond atomRefs2="a26 a56" order="S" />
                   <bond atomRefs2="a27 a28" order="S" />
                   <bond atomRefs2="a27 a55" order="S" />
                   <bond atomRefs2="a28 a29" order="S" />
                   <bond atomRefs2="a28 a52" order="S" />
                   <bond atomRefs2="a29 a38" order="S" />
                   <bond atomRefs2="a30 a32" order="S" />
                   <bond atomRefs2="a30 a44" order="S" />
                   <bond atomRefs2="a31 a35" order="S" />
                   <bond atomRefs2="a31 a51" order="S" />
                   <bond atomRefs2="a32 a33" order="S" />
                   <bond atomRefs2="a32 a45" order="S" />
                   <bond atomRefs2="a33 a34" order="S" />
                   <bond atomRefs2="a33 a46" order="S" />
                   <bond atomRefs2="a34 a40" order="S" />
                   <bond atomRefs2="a35 a36" order="S" />
                   <bond atomRefs2="a35 a50" order="S" />
                   <bond atomRefs2="a36 a37" order="S" />
                   <bond atomRefs2="a36 a49" order="S" />
                   <bond atomRefs2="a37 a41" order="S" />
                   <bond atomRefs2="a38 a39" order="S" />
                   <bond atomRefs2="a38 a53" order="S" />
                   <bond atomRefs2="a39 a54" order="S" />
                   <bond atomRefs2="a40 a41" order="S" />
                   <bond atomRefs2="a40 a47" order="S" />
                   <bond atomRefs2="a41 a48" order="S" />
                   <bond atomRefs2="a42 a43" order="S" />
                   <bond atomRefs2="a42 a64" order="S" />
                   <bond atomRefs2="a43 a63" order="S" />
                </bondArray>
                <formula concise="C 36 H 24 Fe 1 N 6">
                   <atomArray count="36 24 1 6" elementType="C H Fe N" />
                </formula>
                <property dictRef="cml:molmass">
                   <scalar units="unit:dalton">572.2703999999998</scalar>
                </property>
             </molecule>
             <scalar dataType="xsd:integer" dictRef="o:charge">2</scalar>
             <scalar dataType="xsd:integer" dictRef="cc:multiplicity">5</scalar>
             <array dataType="xsd:string" dictRef="cc:keywords" size="6">OPBE opt def2-SV(P) def2-SVP/C TightSCF UNO</array>
             <module cmlx:templateRef="block">
                <scalar dataType="xsd:string" dictRef="o:type">output</scalar>
                <scalar dataType="xsd:string" dictRef="o:parameters" />
                <scalar dataType="xsd:string" dictRef="o:parameter">Print[ P_UNO_OccNum ] = 1</scalar>
             </module>
          </module>
       </module>  
    </comment>

Output text

xml

<comment class="example.output" id="input3">
        <module cmlx:templateRef="input">
           <module cmlx:templateRef="job">
              <array dataType="xsd:string" dictRef="cc:keywords" size="4">HF def2-SVP TightSCF Opt</array>
              <module cmlx:templateRef="block">
                 <scalar dataType="xsd:string" dictRef="o:type">PAL</scalar>
                 <scalar dataType="xsd:string" dictRef="o:parameters">NPROCS 1 END</scalar>
              </module>
              <module cmlx:templateRef="block">
                 <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                 <scalar dataType="xsd:string" dictRef="o:parameters">Constraints</scalar>
                 <scalar dataType="xsd:string" dictRef="o:parameter">&#123; A 1 0 2 90.0 C&#125;</scalar>
              </module>
              <module cmlx:templateRef="basis">
                 <array dataType="xsd:string" dictRef="o:basisparameter" size="3">%basis basis SV</array>
                 <array dataType="xsd:string" dictRef="o:basisparameter" size="4">newGTO O "6-31G" end</array>
                 <array dataType="xsd:string" dictRef="o:basisparameter" size="1">end</array>
              </module>
              <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
              <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
           </module>
        </module> 
    </comment>

Template definition

xml

<templateList>  <template id="job" pattern=".*" endPattern=".*[0-9]+>\s*\u0024new_job.*" endPattern2=".*[0-9]+>\s*%(?i)(base).*" endPattern3="~" endOffset="0" repeat="*">    <templateList>      <template id="basis" pattern=".*[0-9]+>\s*%(?i)(basis).*" endPattern=".*[0-9]+>\s*end\s*" endPattern2="~" endOffset="1" repeat="*">        <record repeat="*">.*[0-9]+>&#123;1_30A,o:basisparameter&#125;</record>        <transform process="pullup" xpath=".//cml:array" />        <transform process="delete" xpath=".//cml:list" />                  
                </template>      <template id="geometry" pattern=".*[0-9]+>\s*\*\s*(?i)(xyz(file)?|int).*" endPattern=".*[0-9]+>\s*\*\s*" endPattern2="~" endOffset="0" repeat="*">        <record>.*[0-9]+>\s*\*\s*(?i)(xyz(file)?|int)&#123;I,o:charge&#125;&#123;I,cc:multiplicity&#125;.*</record>        <template pattern="(.*[0-9]+>)?\s*[a-zA-Z].*" endPattern="~">          <templateList>            <template id="atomNoBasis" name="atomNoBasis" repeat="*" pattern="(.*[0-9]+>)?(?!.*(?i)(newgto)).*" endPattern=".*" endPattern2="~" endOffset="0">              <record id="atom">(.*[0-9]+>)?&#123;A,cc:elementType&#125;&#123;F,cc:x3&#125;&#123;F,cc:y3&#125;&#123;F,cc:z3&#125;.*</record>              <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="cc:basis" value="N/A" />                                                                            
                            </template>            <template id="atomBasis" name="atomBasis" repeat="*" pattern="(.*[0-9]+>)?.*(?i)(newgto).*" endPattern=".*" endPattern2="~" endOffset="0">              <record id="atom">(.*[0-9]+>)?&#123;A,cc:elementType&#125;&#123;F,cc:x3&#125;&#123;F,cc:y3&#125;&#123;F,cc:z3&#125;\s*(?i)(newgto)\s*\"&#123;X,cc:basis&#125;\".*</record>                
                            </template>
                        </templateList>
                    </template>        <template pattern="(.*[0-9]+>)?\s*[0-9].*" endPattern="~">          <templateList>            <template id="atomNoBasis" name="atomNoBasis" repeat="*" pattern="(.*[0-9]+>)?(?!.*(?i)(newgto)).*" endPattern=".*" endPattern2="~" endOffset="0">              <record id="atom">(.*[0-9]+>)?&#123;I,cc:elementType&#125;&#123;F,cc:x3&#125;&#123;F,cc:y3&#125;&#123;F,cc:z3&#125;.*</record>              <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="cc:basis" value="N/A" />                                                                            
                            </template>            <template id="atomBasis" name="atomBasis" repeat="*" pattern="(.*[0-9]+>)?.*(?i)(newgto).*" endPattern=".*" endPattern2="~" endOffset="0">              <record id="atom">(.*[0-9]+>)?&#123;I,cc:elementType&#125;&#123;F,cc:x3&#125;&#123;F,cc:y3&#125;&#123;F,cc:z3&#125;\s*(?i)(newgto)\s*\"&#123;X,cc:basis&#125;\".*</record>                
                            </template>
                        </templateList>
                    </template>        <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:elementType']" />        <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:x3']" />        <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:y3']" />        <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:z3']" />        <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:basis']" />        <transform process="createMolecule" id="initial" xpath=".//cml:array" />        <transform process="pullup" xpath=".//cml:molecule" repeat="5" />        <transform process="pullup" xpath=".//cml:scalar[matches(@dictRef, '(o:charge|cc:multiplicity)')]" repeat="3" />          
                </template>      <template id="keywords" pattern=".*[0-9]+>\s*!.*" endPattern=".*" endPattern2="~" repeat="*">        <record>.*[0-9]+>\s*!&#123;1_30A,cc:keywords&#125;</record>        <transform process="pullup" xpath=".//cml:array" repeat="2" />
                </template>      <template id="block" pattern=".*[0-9]+>\s*%.*" endPattern=".*[0-9]+>\s*(?i)(end).*" endPattern2=".*[0-9]+>\s*" endPattern3="~" endOffset="1" repeat="*">        <record>.*[0-9]+>\s*%&#123;A,o:type&#125;&#123;X,o:parameters&#125;</record>        <record repeat="*">.*[0-9]+>(?!.*(?i)(end))&#123;X,o:parameter&#125;</record>        <transform process="move" xpath=".//cml:scalar" to="." />        <transform process="delete" xpath=".//cml:list" />
                </template>
                
            </templateList>    <transform process="delete" xpath=".//cml:module[@cmlx:templateRef='keywords']" />    <transform process="delete" xpath=".//cml:module[@cmlx:templateRef='geometry']" />   
        </template>   
    </templateList>

ADF

nmr

dirac

adf

model.parameters

adf.runtype

adf.computation

adf.results

adf.frequencyanalysis

quild.module

statistics

quild.iteration

AMS

nmr

dirac

adf

model.parameters

adf.results

Amber

amber.parm

CASTEP

setup

final

Gaussian

l1

l1.end

l101

l601.popanal

mulliken

link1a

l103

preddelta

l202

l301

l302

l401

l401.orbsym

l401.alphabeta

l502

l716

l716.forcematrix

l716.thermochemistry

l914

l301

l401

l401.orbsym

l401.alphabeta

GROMACS

times

GronOR

GRRM

LAMMPS

MOLCAS

mulliken

properties

spin.orbit

spin.free

thermochemistry

MOPAC

optimization

Orca

mullikenpopulation

loewdin

mayer

electricproperties

ci

tddft

QuantumEspresso

Turbomole

module

population.analysis

orbitalenergies

turbomole.control

vibrations

orbitals.control

turbomole.coord

VASP

incar

potcar

eigenvalues

input

Implementation level

Template attributes

Comment

Input

Input

Output text

Output text

Output text

Template definition