loewdin

Orca log

Table 391. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idloewdin
nameLoewdin atomic charges and spin populations
pattern\s*-{10,}\s*$\s*LOEWDIN\sATOMIC\sCHARGES\sAND\sSPIN\s(POPULATIONS|DENSITIES)\s*
endPattern((?!-{10,}).)*$\s*
endPattern2~
endOffset1
repeat*
xml:baseloewdinspin.xml


Input. 

-------------------------------------------
LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS
-------------------------------------------
   0 Cu:    0.492244    0.690963
   1 Cu:    0.492244    0.690964
   2 N :   -0.164072    0.071495
   3 N :   -0.164072    0.071495
   4 N :   -0.164071    0.071495
   5 N :   -0.164071    0.071495
   6 N :    0.006321    0.013273
   7 N :    0.006321    0.013273
   8 N :   -0.094685    0.073185
   9 N :   -0.094685    0.073185
  10 N :   -0.094685    0.073185
  11 N :   -0.094685    0.073185
  12 N :   -0.176858   -0.001194
  13 N :   -0.176858   -0.001194
  14 H :    0.113526    0.001952
  15 H :    0.113526    0.001952
  16 H :    0.113526    0.001952
  17 H :    0.113526    0.001952
  18 H :    0.128906    0.001342
  19 H :    0.128906    0.001342
  20 H :    0.128906    0.001342
  21 H :    0.128906    0.001342
  22 H :    0.168521    0.000725
  23 H :    0.168521    0.000725
  24 H :    0.168521    0.000725
  25 H :    0.168521    0.000725
  26 H :    0.119923   -0.000126
  27 H :    0.119923   -0.000126
  28 H :    0.126988   -0.000158
  29 H :    0.126988   -0.000158
  30 H :    0.126988   -0.000158
  31 H :    0.126988   -0.000158

	

Output text. 

<comment class="example.output" id="loewdin">
		<module cmlx:templateRef="loewdin">
	       <array dataType="xsd:integer" dictRef="cc:serial" size="32">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
	       <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cu Cu N N N N N N N N N N N N H H H H H H H H H H H H H H H H H H</array>
	       <array dataType="xsd:double" dictRef="x:charge" size="32">0.492244 0.492244 -0.164072 -0.164072 -0.164071 -0.164071 0.006321 0.006321 -0.094685 -0.094685 -0.094685 -0.094685 -0.176858 -0.176858 0.113526 0.113526 0.113526 0.113526 0.128906 0.128906 0.128906 0.128906 0.168521 0.168521 0.168521 0.168521 0.119923 0.119923 0.126988 0.126988 0.126988 0.126988</array>
	       <array dataType="xsd:double" dictRef="x:spin" size="32">0.690963 0.690964 0.071495 0.071495 0.071495 0.071495 0.013273 0.013273 0.073185 0.073185 0.073185 0.073185 -0.001194 -0.001194 0.001952 0.001952 0.001952 0.001952 0.001342 0.001342 0.001342 0.001342 0.000725 0.000725 0.000725 0.000725 -0.000126 -0.000126 -0.000158 -0.000158 -0.000158 -0.000158</array>
	    </module>
	</comment>