multipole

Gaussian log

Table 163. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idmultipole
namemultipole
repeat*
pattern\s*Dipole moment.*
endPattern(\s*N\-N=.*)
endOffset1
xml:basel601.multipole.xml


Input. 

 Dipole moment (field-independent basis, Debye):
    X=     0.0000    Y=     0.0000    Z=     0.0000  Tot=     0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=    -8.3036   YY=    -8.3036   ZZ=    -8.3036
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=     0.0000   YY=     0.0000   ZZ=     0.0000
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=     0.0000  XYY=     0.0000
  XXY=     0.0000  XXZ=     0.0000  XZZ=     0.0000  YZZ=     0.0000
  YYZ=     0.0000  XYZ=    -0.7195
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=   -16.2252 YYYY=   -16.2252 ZZZZ=   -16.2252 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=    -4.9297 XXZZ=    -4.9297 YYZZ=    -4.9297
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
  N-N= 1.339525332293D+01 E-N=-1.198300348205D+02  KE= 4.007106437468D+01
  

Output text. 

<comment class="example.output" id="l601.multipole">
    <module cmlx:templateRef="multipole">
      <array dataType="xsd:double" size="3" dictRef="cc:dipole">0.0 0.0 0.0</array>
      <scalar dataType="xsd:double" dictRef="x:dipole">0.0</scalar>
      <array dataType="xsd:double" size="3" dictRef="cc:quadrupole">-8.3036 -8.3036 -8.3036</array>
      <array dataType="xsd:double" size="3" dictRef="cc:quadrupole">0.0 0.0 0.0</array>
      <array dataType="xsd:double" size="6" dictRef="cc:quadrupole">0.0 0.0 0.0 0.0 0.0 0.0</array>
      <array dataType="xsd:double" size="10" dictRef="cc:octapole">0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.7195</array>
      <array dataType="xsd:double" size="15" dictRef="cc:hexadecapole">-16.2252 -16.2252 -16.2252 0.0 0.0 0.0 0.0 0.0 0.0 -4.9297 -4.9297 -4.9297 0.0 0.0 0.0</array>
    </module>
 </comment>