l101.zmata

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l101.zmata
pattern \s+Charge.*Mul tiplicitys=sS+s*$s*S,S.*
endPattern [^,]+
xml:base l101/l101.zmatcommas.xml

Comment.

Charge =  0 Multiplicity = 1
C,0,0.,0.,0.
H,0,0.0000000995,0.0000001925,1.09326594
H,0,1.0307409799,0.0000001096,-0.3644220738
H,0,-0.5153703892,-0.8926480531,-0.3644217759
H,0,-0.5153706902,0.892647751,-0.3644220902

Template definition.

<record id="chargemult">\s*Charge\s*={I,x:formalCharge}\s*Multiplicity\s*={I,x:multiplicity}</record>
<record id="atom" repeat="*" makeArray="true">\s*{A,cc:elementType},{I,g:type},{F,cc:x3},{F,cc:y3},{F,cc:z3}</record>