loprop

Table 629. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source MOLCAS log
idloprop
nameLoProp population analysis
pattern\s*LoProp\spopulation\sAnalysis\sfor\sroot\snumber.*
pattern2\s*LoProp\sCharges\sper\scenter.*
endPattern\s*Total.*$\s*$\s{0,10}\S+.*
endPattern2\s*\-\-\s*
endOffset1
repeat*
xml:basemodules/loprop.xml


Input. 

      LoProp population Analysis for root number: 1
      -----------------------------------------------


      LoProp Charges per center                                                                                               


                   N1       N2       O1       O2       C1       C2       C3       C4       H1       H2  
      Nuclear      7.0000   7.0000   8.0000   8.0000   6.0000   6.0000   6.0000   6.0000   1.0000   1.0000
      Electronic  -6.7339  -6.7346  -8.5323  -8.5324  -5.8535  -6.1062  -5.8540  -6.1068  -0.8480  -0.8520

      Total        0.2661   0.2654  -0.5323  -0.5324   0.1465  -0.1062   0.1460  -0.1068   0.1520   0.1480


                   H3       H4  
      Nuclear      1.0000   1.0000
      Electronic  -0.8479  -0.8523

      Total        0.1521   0.1477

      Natural Bond Order Analysis for root number: 1
	

Input. 

	    
	

Warning

Current template has input comments defined but it's output is missing, please notify data architects.