spin.density

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Turbomole log
id spin.density
name Unpaired electrons from D(alpha)-D(beta)
pattern \s*Unpairedselectro nssfromsD(alpha)-D(beta).*
endPattern \s*S+.*$s*
endPattern2 ~
endOffset 1
xml:base population/spin.density.xml

Input.

        Unpaired electrons from D(alpha)-D(beta)

atom      total     n(s)      n(p)      n(d)      n(f)      n(g)
  1c      0.02700   0.00135   0.02536   0.00029
  3c      0.01605   0.00102   0.01501   0.00002
  4c      0.02714   0.00248   0.02470  -0.00004
  6c     -0.01168  -0.00306  -0.00944   0.00083
  7c      0.03551   0.00180   0.03336   0.00034
  8c     -0.01309  -0.00207  -0.01131   0.00029
  9c      0.01818   0.00156   0.01678  -0.00017
 12c      0.02714   0.00248   0.02470  -0.00004
 13c      0.02700   0.00135   0.02536   0.00029
 15c      0.01605   0.00102   0.01501   0.00002
 16c      0.01467  -0.00122   0.01485   0.00105
 17c      0.09443   0.00511   0.08865   0.00066
 18c      0.09443   0.00511   0.08865   0.00066
 19c     -0.01168  -0.00306  -0.00944   0.00083
 21c      0.03551   0.00180   0.03336   0.00034
 27c     -0.01309  -0.00207  -0.01131   0.00029
 28c      0.01818   0.00156   0.01678  -0.00017
 30c      0.02700   0.00135   0.02536   0.00029
 32c      0.01605   0.00102   0.01501   0.00002
 33c      0.02714   0.00248   0.02470  -0.00004
 35c      0.01818   0.00156   0.01678  -0.00017
 37c     -0.01309  -0.00207  -0.01131   0.00029
 38c      0.01605   0.00102   0.01501   0.00002
 39c      0.02700   0.00135   0.02536   0.00029
 41c      0.02714   0.00248   0.02470  -0.00004
 42c      0.02714   0.00248   0.02470  -0.00004
 44c      0.01605   0.00102   0.01501   0.00002
 45c      0.02700   0.00135   0.02536   0.00029
 46c      0.02714   0.00248   0.02470  -0.00004
 48c      0.01605   0.00102   0.01501   0.00002
 49c      0.02700   0.00135   0.02536   0.00029
 51c     -0.01168  -0.00306  -0.00944   0.00083
 52c      0.03551   0.00180   0.03336   0.00034
 54c      0.05838   0.00354   0.05454   0.00030
 55c      0.01467  -0.00122   0.01485   0.00105
 56c      0.09443   0.00511   0.08865   0.00066
 57c      0.09443   0.00511   0.08865   0.00066
 58c      0.01467  -0.00122   0.01485   0.00105
 60c      0.03551   0.00180   0.03336   0.00034
 61c     -0.01168  -0.00306  -0.00944   0.00083
 62c      0.06477   0.00411   0.05957   0.00109
 63c      0.06477   0.00411   0.05957   0.00109
 64c      0.06477   0.00411   0.05957   0.00109
 65c      0.06477   0.00411   0.05957   0.00109
 66c      0.05838   0.00354   0.05454   0.00030
 67c      0.01467  -0.00122   0.01485   0.00105
 70c      0.01467  -0.00122   0.01485   0.00105
 71c      0.09443   0.00511   0.08865   0.00066
 72c      0.09443   0.00511   0.08865   0.00066
 73c     -0.01168  -0.00306  -0.00944   0.00083
 74c      0.03551   0.00180   0.03336   0.00034
 76c      0.05838   0.00354   0.05454   0.00030
 77c      0.03551   0.00180   0.03336   0.00034
 78c     -0.01168  -0.00306  -0.00944   0.00083
 80c      0.06477   0.00411   0.05957   0.00109
 81c      0.06477   0.00411   0.05957   0.00109
 82c      0.01467  -0.00122   0.01485   0.00105
 83sc    -0.03574  -0.00302  -0.00662  -0.02601  -0.00010
 84sc     0.33292  -0.00243   0.00729   0.32192   0.00614

Output text.

<comment class="example.output" id="spin.density">
        <module cmlx:lineCount="62" cmlx:templateRef="spin.density">
            <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 3 4 6 7 8 9 12 13 15 16 17 18 19 21 27 28 30 32 33 35 37 38 39 41 42 44 45 46 48 49 51 52 54 55 56 57 58 60 61 62 63 64 65 66 67 70 71 72 73 74 76 77 78 80 81 82 83 84</array>
            <array dataType="xsd:string" dictRef="cc:atomType" size="59">c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c sc sc</array>
            <array dataType="xsd:double" dictRef="t:unpairedTotal" size="59">0.027 0.01605 0.02714 -0.01168 0.03551 -0.01309 0.01818 0.02714 0.027 0.01605 0.01467 0.09443 0.09443 -0.01168 0.03551 -0.01309 0.01818 0.027 0.01605 0.02714 0.01818 -0.01309 0.01605 0.027 0.02714 0.02714 0.01605 0.027 0.02714 0.01605 0.027 -0.01168 0.03551 0.05838 0.01467 0.09443 0.09443 0.01467 0.03551 -0.01168 0.06477 0.06477 0.06477 0.06477 0.05838 0.01467 0.01467 0.09443 0.09443 -0.01168 0.03551 0.05838 0.03551 -0.01168 0.06477 0.06477 0.01467 -0.03574 0.33292</array>
        </module>
    </comment>

Template definition.

<record repeat="3" />
<record repeat="*" makeArray="true">\s+{I,cc:serial}{A,cc:atomType}\s+{F,t:unpairedTotal}.*</record>
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />