l101.zmat

Table 129. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idl101.zmat
repeat*
pattern.*Symbolic Z\-matrix.*$\s*Charge.*Multiplicity.*$\s*\S+\s+\S+\s+\S+\s+\S+\s*
endPattern\s*
xml:basel101/l101.zmat.xml


Input. 

 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 H                     2.67317  -0.69436   1.17604 
 C                     1.98961  -0.3388    0.40746 
 H                     0.63164   1.77722  -0.58197 
  

Output text. 

<comment class="example.output" id="l1.zmat">
    <module cmlx:templateRef="l101.zmat">
      <molecule id="zmat" formalCharge="0" spinMultiplicity="1" cmlx:templateRef="mol">
        <atomArray>
          <atom id="a1" elementType="H" x3="2.67317" y3="-0.69436" z3="1.17604">
            <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
          </atom>
          <atom id="a2" elementType="C" x3="1.98961" y3="-0.3388" z3="0.40746">
            <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
          </atom>
          <atom id="a3" elementType="H" x3="0.63164" y3="1.77722" z3="-0.58197">
            <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
          </atom>
        </atomArray>
        <formula formalCharge="0" concise="C 1 H 2">
          <atomArray elementType="C H" count="1.0 2.0" />
        </formula>
        <bondArray>
          <bond atomRefs2="a1 a2" id="a1_a2" order="S" />
        </bondArray>
        <property dictRef="cml:molmass">
          <scalar dataType="xsd:double" units="unit:dalton">13.01864</scalar>
        </property>
      </molecule>
    </module>
  </comment>