mulliken

Gaussian log

l601.mullikenspin

Table 159. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idmulliken
namemulliken
repeat*
newline$
pattern\s*Mulliken\s*([Aa]tomic)?\s*charges:\s*
endPattern\s*Charge=.*
endOffset1
xml:basel601.mulliken.xml


Input. 

 Mulliken atomic charges:
              1
     1  C   -0.619218
     2  H    0.154804
     3  H    0.154804
     4  H    0.154804
     5  H    0.154804
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
     1  C    0.000000
     2  H    0.000000
     3  H    0.000000
     4  H    0.000000
     5  H    0.000000
 Sum of Mulliken charges=   0.00000
 Electronic spatial extent (au):  <R**2>=    36.2154
 Charge=     0.0000 electrons
  

Output text. 

<comment class="example.output" id="l601.mulliken">
    <module cmlx:templateRef="mulliken">
      <module cmlx:lineCount="8" cmlx:templateRef="l601.mullik">
        <scalar dataType="xsd:string" dictRef="g:title">Mulliken atomic charges:</scalar>
        <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
        <list cmlx:lineCount="5" cmlx:templateRef="row">
          <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
          <array dataType="xsd:string" dictRef="cc:elementType" size="5">C H H H H</array>
          <array dataType="xsd:double" dictRef="x:charge" size="5">-0.619218 0.154804 0.154804 0.154804 0.154804</array>
        </list>
        <scalar dataType="xsd:string" dictRef="x:type">Mulliken</scalar>
        <scalar dataType="xsd:double" dictRef="x:chargesum">0.0</scalar>
      </module>
      <module cmlx:lineCount="8" cmlx:templateRef="l601.mullik">
        <scalar dataType="xsd:string" dictRef="g:title">Atomic charges with hydrogens summed into heavy atoms:</scalar>
        <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
        <list cmlx:lineCount="5" cmlx:templateRef="row">
          <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
          <array dataType="xsd:string" dictRef="cc:elementType" size="5">C H H H H</array>
          <array dataType="xsd:double" dictRef="x:charge" size="5">0.0 0.0 0.0 0.0 0.0</array>
        </list>
        <scalar dataType="xsd:string" dictRef="x:type">Mulliken</scalar>
        <scalar dataType="xsd:double" dictRef="x:chargesum">0.0</scalar>
      </module>
      <scalar dataType="xsd:double" dictRef="g:electextent2">36.2154</scalar>
      <scalar dataType="xsd:double" dictRef="g:charge">0.0</scalar>
    </module>
  </comment>