<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219166</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.50508"
                        y3="0.57286"
                        z3="0.27186"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.48662"
                        y3="1.75757"
                        z3="0.34826"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.07414"
                        y3="-0.36675"
                        z3="-0.31448"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.57721"
                        y3="-0.13259"
                        z3="-0.13928"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.5689"
                        y3="-1.50906"
                        z3="0.59316"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.3715"
                        y3="-0.67311"
                        z3="-1.79432"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.04271"
                        y3="1.16272"
                        z3="0.00036"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.29436"
                        y3="-1.22939"
                        z3="-0.1535"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.32577"
                        y3="1.35885"
                        z3="0.13659"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6759"
                        y3="-1.0625"
                        z3="-0.01896"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.85263"
                        y3="0.83689"
                        z3="0.05974"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.17868"
                        y3="0.23535"
                        z3="0.12761"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.4797"
                        y3="-0.49799"
                        z3="0.28264"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.29295"
                        y3="-1.33268"
                        z3="1.64084"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.14082"
                        y3="-2.47327"
                        z3="0.29814"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.65994"
                        y3="-1.61463"
                        z3="0.5527"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.04291"
                        y3="0.1467"
                        z3="-2.44595"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.84722"
                        y3="-1.57689"
                        z3="-2.12471"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.44201"
                        y3="-0.82848"
                        z3="-1.97117"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.69789"
                        y3="2.0367"
                        z3="0.00305"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.10155"
                        y3="-2.23918"
                        z3="-0.27187"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.75124"
                        y3="2.35403"
                        z3="0.24961"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.32888"
                        y3="-1.92789"
                        z3="-0.03025"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.4682"
                        y3="-1.03236"
                        z3="-0.67139"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.30109"
                        y3="-1.1665"
                        z3="1.12951"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.4189"
                        y3="0.05649"
                        z3="0.41122"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <formula concise="C11H13NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13NO/c1-11(2,8-12)9-4-6-10(13-3)7-5-9/h4-7H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,13,7,8,9,10,11,4,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1/rA:26ON1CC3CCC3C3C3C3C2C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s7;s8;s2s3;s1s9s10;s1;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9853.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000219166.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000219166</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">12 13 11 4 5 6 11 7 8 14 15 16 17 18 19 9 20 10 21 12 22 12 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3763 1.448 1.1545 1.5252 1.5406 1.5402 1.4815 1.4082 1.401 1.0977 1.0954 1.0969 1.0976 1.0958 1.0961 1.3892 1.0923 1.3981 1.0911 1.4106 1.0882 1.3995 1.0842 1.0936 1.0936 1.0982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">12 4 4 4 5 5 6 3 3 7 3 3 3 14 14 15 3 3 3 17 17 18 4 4 9 4 4 10 7 7 12 8 8 12 1 1 9 1 1 1 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">13 5 6 11 6 11 11 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 9 20 20 10 21 21 12 22 22 12 23 23 9 10 10 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">117.912 111.183 109.2923 111.2219 110.8896 106.549 107.6287 121.6769 119.2885 119.0116 111.2493 111.6214 111.6579 107.4722 107.5016 107.1014 111.3496 111.1835 111.8252 107.0854 107.6067 107.561 120.898 120.5684 118.5336 121.3534 119.9941 118.6525 118.8528 121.6326 119.5145 118.4104 119.9259 121.6637 112.7524 125.7772 121.4701 110.3536 110.3593 101.7187 112.0341 110.9679 110.9547</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.6042</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1625</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">13 13 12 12 12 5 5 6 6 11 11 4 4 4 6 6 6 11 11 11 4 4 4 5 5 5 11 11 11 3 3 8 8 3 3 7 7 4 4 20 20 4 4 21 21 7 7 22 22 8 8 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">12 12 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">9 10 24 25 26 7 8 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 9 20 9 20 10 21 10 21 12 22 12 22 12 23 12 23 1 10 1 10 1 9 1 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">179.7832 -0.3721 62.3699 -61.9955 -179.8064 -134.4555 47.3022 102.8056 -75.4367 -15.8887 165.8691 53.9025 -66.141 174.0082 175.7163 55.6728 -64.1779 -67.4393 172.5172 52.6665 -58.4035 60.923 -178.8268 178.6826 -61.9908 58.2593 62.5037 -178.1698 -57.9196 -178.9125 1.0421 -0.6655 179.2891 178.9299 -1.0394 0.6404 -179.3288 0.2545 -179.7294 -179.701 0.3151 -0.2022 179.8208 179.7674 -0.2096 -179.9502 0.1976 0.034 -179.8182 179.9441 -0.2239 -0.0793 179.7527</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">134</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5100 LenP2D= 17640.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 156 RedAO= T EigKep= 5.86D-04 NBF= 156</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 134</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="72">0.00164 0.00241 0.00272 0.01052 0.01386 0.01890 0.02016 0.02038 0.02061 0.02092 0.02098 0.02107 0.02114 0.02153 0.05211 0.05458 0.05488 0.05574 0.05608 0.06835 0.06898 0.07989 0.08791 0.09972 0.10601 0.13383 0.15261 0.15987 0.16000 0.16000 0.16000 0.16000 0.16002 0.16013 0.16053 0.16116 0.16210 0.16710 0.17132 0.19762 0.22031 0.22949 0.24228 0.25057 0.26223 0.28009 0.28521 0.29670 0.32306 0.33901 0.33907 0.34006 0.34016 0.34063 0.34148 0.34279 0.34384 0.34403 0.34558 0.34746 0.34991 0.35030 0.35834 0.39910 0.40933 0.41910 0.44712 0.45141 0.45480 0.49070 0.51764 1.21591</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.43262495D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00058491 0.00000028</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000035 0.00000029</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="124">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="124">2.65136 2.76764 2.25472 2.92657 2.95652 2.95727 2.80645 2.68178 2.67555 2.08425 2.08556 2.08650 2.08415 2.08568 2.08663 2.65928 2.07023 2.66867 2.07209 2.67528 2.06744 2.67859 2.06748 2.09309 2.09307 2.07827 2.05270 1.93312 1.93111 1.93161 1.91749 1.87471 1.87408 2.13775 2.08573 2.05970 1.93485 1.91565 1.93076 1.89058 1.89882 1.89217 1.93411 1.91563 1.93105 1.89073 1.89911 1.89223 2.11473 2.09184 2.07662 2.12294 2.09798 2.06226 2.09542 2.11608 2.07168 2.08389 2.08414 2.11515 2.01578 2.17772 2.08968 1.94370 1.94389 1.83469 1.91277 1.91373 1.91357 3.17554 3.14226 -3.13910 0.00207 1.06895 -1.07207 3.14008 -2.08810 1.05622 2.06435 -1.07451 -0.01084 3.13348 1.02282 -1.06504 3.13089 -3.12168 1.07364 -1.01362 -1.08847 3.10685 1.01959 -1.01855 1.06902 -3.12667 3.12478 -1.07085 1.01665 1.09117 -3.10445 -1.01695 -3.13903 0.00231 -0.00013 3.14121 3.13846 -0.00306 -0.00052 3.14114 0.00081 -3.14139 -3.14053 0.00046 0.00049 -3.14124 -3.14117 0.00028 3.14035 -0.00084 -0.00065 3.14135 -3.14095 0.00020 0.00078 -3.14125</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="124">-0.00016 0.00000 0.00027 0.00002 0.00002 -0.00008 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00008 0.00000 -0.00004 0.00002 0.00002 0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00015 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00006 0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="124">-0.00007 0.00003 0.00004 0.00001 -0.00004 -0.00016 0.00009 0.00006 -0.00003 0.00003 0.00004 0.00002 0.00004 0.00005 0.00004 -0.00002 0.00001 0.00002 0.00001 0.00005 0.00001 0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00008 0.00003 0.00000 0.00000 0.00003 0.00002 -0.00006 0.00004 0.00001 0.00001 0.00001 0.00004 0.00002 -0.00004 -0.00005 0.00007 0.00005 0.00006 -0.00005 -0.00006 -0.00007 0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00004 -0.00002 0.00005 -0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00005 0.00006 0.00000 0.00001 -0.00021 0.00017 0.00007 0.00007 -0.00002 -0.00008 -0.00005 -0.00041 -0.00026 -0.00038 -0.00022 -0.00043 -0.00027 -0.00026 -0.00030 -0.00027 -0.00027 -0.00031 -0.00028 -0.00023 -0.00027 -0.00024 -0.00045 -0.00043 -0.00045 -0.00037 -0.00035 -0.00037 -0.00042 -0.00040 -0.00042 0.00004 0.00003 -0.00011 -0.00012 -0.00003 0.00004 0.00011 0.00019 0.00001 0.00005 0.00002 0.00006 -0.00001 -0.00001 -0.00009 -0.00009 0.00009 0.00009 0.00005 0.00006 -0.00009 -0.00009 -0.00009 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="124">-0.00027 0.00005 0.00019 0.00012 0.00011 -0.00023 -0.00002 -0.00002 -0.00004 -0.00007 -0.00003 0.00002 -0.00001 -0.00002 0.00002 -0.00015 0.00000 -0.00008 0.00003 0.00004 0.00003 -0.00011 0.00007 -0.00001 -0.00001 -0.00002 -0.00043 -0.00009 0.00013 -0.00034 0.00030 -0.00013 0.00013 -0.00006 0.00002 0.00005 0.00010 -0.00019 0.00004 0.00005 0.00006 -0.00006 0.00038 0.00001 0.00006 -0.00025 -0.00014 -0.00008 -0.00008 -0.00004 0.00012 -0.00002 0.00013 -0.00011 0.00008 0.00003 -0.00011 0.00003 0.00002 -0.00004 0.00016 -0.00011 -0.00005 -0.00014 -0.00007 -0.00006 -0.00004 0.00015 0.00017 -0.00020 -0.00022 0.00070 0.00105 -0.00025 -0.00005 -0.00018 0.00086 0.00034 0.00045 -0.00007 0.00043 -0.00009 0.00079 0.00078 0.00096 0.00109 0.00109 0.00127 0.00134 0.00134 0.00152 0.00094 0.00088 0.00082 0.00077 0.00070 0.00065 0.00068 0.00062 0.00056 -0.00003 0.00011 0.00048 0.00062 0.00011 -0.00014 -0.00039 -0.00063 -0.00023 -0.00020 -0.00037 -0.00034 0.00004 0.00014 0.00028 0.00038 0.00020 -0.00013 0.00017 -0.00016 -0.00014 0.00022 -0.00024 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="124">-0.00034 0.00007 0.00023 0.00013 0.00006 -0.00040 0.00008 0.00003 -0.00007 -0.00004 0.00001 0.00005 0.00003 0.00003 0.00006 -0.00017 0.00001 -0.00006 0.00003 0.00009 0.00004 -0.00007 0.00009 0.00001 0.00001 -0.00001 -0.00043 -0.00017 0.00015 -0.00034 0.00031 -0.00010 0.00016 -0.00012 0.00007 0.00006 0.00012 -0.00018 0.00008 0.00007 0.00003 -0.00012 0.00044 0.00006 0.00012 -0.00029 -0.00020 -0.00015 -0.00005 -0.00004 0.00009 -0.00005 0.00012 -0.00007 0.00006 0.00008 -0.00014 0.00006 0.00000 -0.00006 0.00016 -0.00009 -0.00007 -0.00014 -0.00010 -0.00011 0.00002 0.00015 0.00019 -0.00040 -0.00005 0.00077 0.00112 -0.00027 -0.00013 -0.00023 0.00045 0.00009 0.00007 -0.00029 0.00000 -0.00037 0.00053 0.00049 0.00070 0.00082 0.00077 0.00099 0.00111 0.00107 0.00128 0.00049 0.00045 0.00037 0.00040 0.00035 0.00028 0.00026 0.00022 0.00014 0.00001 0.00014 0.00037 0.00050 0.00007 -0.00010 -0.00027 -0.00044 -0.00022 -0.00016 -0.00034 -0.00028 0.00003 0.00013 0.00019 0.00029 0.00029 -0.00004 0.00023 -0.00010 -0.00023 0.00014 -0.00033 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="124">2.65102 2.76772 2.25495 2.92670 2.95659 2.95687 2.80653 2.68182 2.67548 2.08421 2.08557 2.08655 2.08418 2.08571 2.08669 2.65911 2.07024 2.66861 2.07213 2.67537 2.06748 2.67852 2.06757 2.09310 2.09308 2.07826 2.05227 1.93294 1.93127 1.93127 1.91779 1.87461 1.87424 2.13762 2.08580 2.05976 1.93497 1.91547 1.93084 1.89066 1.89885 1.89205 1.93456 1.91569 1.93117 1.89043 1.89890 1.89208 2.11467 2.09180 2.07671 2.12289 2.09810 2.06219 2.09548 2.11616 2.07154 2.08395 2.08414 2.11509 2.01594 2.17763 2.08961 1.94356 1.94379 1.83458 1.91279 1.91388 1.91376 3.17514 3.14221 -3.13833 0.00319 1.06868 -1.07220 3.13985 -2.08765 1.05631 2.06443 -1.07480 -0.01085 3.13312 1.02336 -1.06455 3.13159 -3.12086 1.07441 -1.01264 -1.08735 3.10792 1.02087 -1.01805 1.06946 -3.12630 3.12518 -1.07050 1.01693 1.09143 -3.10424 -1.01681 -3.13902 0.00244 0.00024 -3.14148 3.13853 -0.00316 -0.00080 3.14070 0.00060 -3.14155 -3.14087 0.00017 0.00052 -3.14111 -3.14098 0.00058 3.14064 -0.00088 -0.00042 3.14125 -3.14118 0.00033 0.00045 -3.14122</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000272 0.000036 0.001966 0.000585</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.582107e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">12 13 11 4 5 6 11 7 8 14 15 16 17 18 19 9 20 10 21 12 22 12 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.403 1.4646 1.1931 1.5487 1.5645 1.5649 1.4851 1.4191 1.4158 1.1029 1.1036 1.1041 1.1029 1.1037 1.1042 1.4072 1.0955 1.4122 1.0965 1.4157 1.094 1.4175 1.0941 1.1076 1.1076 1.0998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">12 4 4 4 5 5 6 3 3 7 3 3 3 14 14 15 3 3 3 17 17 18 4 4 9 4 4 10 7 7 12 8 8 12 1 1 9 1 1 1 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">13 5 6 11 6 11 11 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 9 20 20 10 21 21 12 22 22 12 23 23 9 10 10 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">117.6109 110.7594 110.6445 110.6732 109.864 107.4129 107.3771 122.4838 119.5037 118.0124 110.859 109.7589 110.6243 108.3225 108.7945 108.4133 110.8165 109.7574 110.641 108.3307 108.8108 108.4169 121.165 119.8534 118.9816 121.6356 120.2054 118.159 120.059 121.2422 118.6988 119.3981 119.4127 121.1892 115.4957 124.7744 119.7299 111.3657 111.3766 105.1199 109.5936 109.6487 109.6395</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">20</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.9452</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">13 13 12 12 12 5 5 6 6 11 11 4 4 4 6 6 6 11 11 11 4 4 4 5 5 5 11 11 11 3 3 8 8 3 3 7 7 4 4 20 20 4 4 21 21 7 7 22 22 8 8 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">12 12 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">9 10 24 25 26 7 8 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 9 20 9 20 10 21 10 21 12 22 12 22 12 23 12 23 1 10 1 10 1 9 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-179.8574 0.1183 61.2464 -61.4252 179.9132 -119.6395 60.517 118.2788 -61.5647 -0.6213 179.5353 58.6035 -61.0223 179.3866 -178.8593 61.5148 -58.0762 -62.3647 178.0094 58.4184 -58.3584 61.2501 -179.1449 179.0365 -61.355 58.25 62.5194 -177.8721 -58.2671 -179.8532 0.1321 -0.0075 -180.0222 179.8204 -0.1755 -0.03 179.9741 0.0465 -179.9885 -179.939 0.0261 0.0281 -179.9799 -179.9759 0.0161 179.9289 -0.0481 -0.037 179.9859 -179.9634 0.0114 0.0448</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.505083"
                                 y3="0.572859"
                                 z3="0.271864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.486618"
                                 y3="1.757567"
                                 z3="0.34826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.074141"
                                 y3="-0.366749"
                                 z3="-0.314481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.577213"
                                 y3="-0.132592"
                                 z3="-0.139284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.568903"
                                 y3="-1.509063"
                                 z3="0.593159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.371503"
                                 y3="-0.673109"
                                 z3="-1.794322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.042711"
                                 y3="1.162717"
                                 z3="0.000364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.294358"
                                 y3="-1.229394"
                                 z3="-0.153503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.32577"
                                 y3="1.358854"
                                 z3="0.136589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.675895"
                                 y3="-1.062497"
                                 z3="-0.018962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.852633"
                                 y3="0.836894"
                                 z3="0.059739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.178677"
                                 y3="0.235351"
                                 z3="0.127609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.479695"
                                 y3="-0.497991"
                                 z3="0.28264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.292945"
                                 y3="-1.332681"
                                 z3="1.640838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.140819"
                                 y3="-2.473265"
                                 z3="0.298138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.659943"
                                 y3="-1.614626"
                                 z3="0.5527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.042913"
                                 y3="0.146704"
                                 z3="-2.445948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.847215"
                                 y3="-1.576892"
                                 z3="-2.124708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.442007"
                                 y3="-0.828479"
                                 z3="-1.971165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.697889"
                                 y3="2.036704"
                                 z3="0.003046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.101551"
                                 y3="-2.239184"
                                 z3="-0.271871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.751239"
                                 y3="2.354033"
                                 z3="0.249608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.328884"
                                 y3="-1.927894"
                                 z3="-0.030254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.468204"
                                 y3="-1.03236"
                                 z3="-0.67139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.301094"
                                 y3="-1.166497"
                                 z3="1.129514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.418904"
                                 y3="0.056488"
                                 z3="0.411221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO/c1-11(2,8-12)9-4-6-10(13-3)7-5-9/h4-7H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,13,7,8,9,10,11,4,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1/rA:26ON1CC3CCC3C3C3C3C2C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s7;s8;s2s3;s1s9s10;s1;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 7.091774 0.000000 5.688093 2.635723 0.000000 4.163153 3.503575 1.525227 0.000000 6.428914 3.401918 1.540611 2.529422 0.000000 6.352623 3.426708 1.540198 2.500157 2.537292 0.000000 3.606728 3.512175 2.562245 1.408197 3.724441 3.466183 0.000000 3.706455 4.844531 2.525838 1.401004 2.972202 3.179395 2.420637 0.000000 2.320666 4.833514 3.839344 2.433487 4.858177 4.639733 1.389161 2.801248 0.000000 2.470809 5.893993 3.825463 2.440430 4.311893 4.436773 2.811682 1.398070 2.451474 0.000000 6.366731 1.154478 1.481502 2.481340 2.422510 2.439085 2.829372 3.770752 4.211579 4.911359 0.000000 1.376254 5.870383 4.317920 2.793124 5.079295 5.022276 2.410553 2.403156 1.410599 1.399529 5.067597 0.000000 1.448000 8.279734 6.582290 5.087618 7.127512 7.161240 4.825949 4.271091 3.662847 2.875922 7.456181 2.420023 0.000000 6.254782 3.556015 2.191842 2.748233 1.097677 3.498790 3.739214 3.150312 4.754180 4.310409 2.742295 4.974333 6.957734 0.000000 6.415276 4.440003 2.194802 2.848675 1.095435 2.769867 4.208455 2.771513 5.169959 4.081437 3.394211 5.101346 6.908918 1.768309 0.000000 7.496770 3.382828 2.196353 3.489769 1.096881 2.838141 4.593809 4.035297 5.819971 5.394702 2.627682 6.139430 8.220311 1.769808 1.763463 0.000000 6.192606 3.533661 2.192661 2.747177 3.500629 1.097580 3.319267 3.551308 4.414389 4.602386 2.722219 4.944985 7.099665 4.353495 3.795238 3.835226 0.000000 6.245965 4.463388 2.189261 2.764203 2.812870 1.095836 3.908660 2.931337 4.878514 4.136553 3.407204 4.956305 6.854863 3.799691 2.599975 3.233562 1.764164 0.000000 7.433504 3.474098 2.197465 3.470892 2.793074 1.096080 4.405338 4.174332 5.653207 5.482589 2.691728 6.093330 8.242707 3.823758 3.090008 2.652436 1.770273 1.768349 0.000000 4.458708 2.823845 2.787737 2.177307 4.052331 3.657130 1.092300 3.417083 2.138343 3.903893 2.466917 3.396325 5.771501 4.071771 4.744359 4.733719 3.373242 4.348145 4.431362 0.000000 4.605545 5.274207 2.720099 2.163692 2.714623 3.150100 3.413284 1.091069 3.892295 2.146595 4.140130 3.388561 4.932246 3.046705 2.130333 3.705691 3.766691 2.630395 4.004539 4.326016 0.000000 2.499809 5.272632 4.728042 3.428736 5.805615 5.508016 2.167859 3.889209 1.088200 3.427898 4.851123 2.164810 3.947101 5.646486 6.201071 6.717366 5.151108 5.834245 6.483056 2.481878 4.980202 0.000000 2.780015 6.895358 4.680234 3.417660 4.955036 5.174945 3.895802 2.154620 3.440463 1.084174 5.873693 2.174192 2.601637 4.950569 4.514811 6.025282 5.408525 4.685055 6.187005 4.988036 2.462173 4.329769 0.000000 2.096201 8.491323 6.585795 5.152568 7.165696 6.940578 5.061420 4.210466 4.030586 2.867675 7.591002 2.736316 1.093552 7.151904 6.833402 8.240401 6.850832 6.503320 8.018879 6.046696 4.743279 4.438220 2.406185 0.000000 2.096320 8.355176 6.585464 5.145550 6.899412 7.301767 5.056566 4.207615 4.026891 2.867313 7.505585 2.733797 1.093615 6.615922 6.625487 7.994476 7.399652 6.968507 8.347699 6.043117 4.743187 4.435102 2.411307 1.813608 0.000000 1.987151 9.066750 7.539993 6.024303 8.141813 8.129402 5.587646 5.313509 4.304106 3.930305 8.315702 3.257530 1.098223 7.931858 7.972569 9.232448 7.990636 7.867360 9.218171 6.442284 6.017653 4.330889 3.698769 1.805953 1.805862 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9226777 0.4192829 0.3745282</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="156">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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="156">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="156">1.13229 0.85938 0.94398 0.89084 0.98641 1.15600 1.30844 0.16250 0.34116 0.47514 1.16033 0.82967 0.94467 0.72746 0.90793 0.99744 0.84917 0.19225 0.16971 0.20775 1.17430 0.81386 0.73101 0.53901 0.87866 0.84583 0.89099 0.00848 0.01141 -0.03717 1.17433 0.81390 0.74945 0.40203 0.87921 0.92455 0.80583 -0.13571 -0.29446 0.21198 1.17423 0.81427 0.72611 0.71297 0.93056 0.88096 0.90949 0.21984 0.15786 0.19727 1.17424 0.81425 0.72683 0.70821 0.93658 0.93401 0.84794 0.21958 0.23377 0.11594 1.17436 0.81397 0.75133 0.55904 0.93703 0.93354 0.75980 0.07071 0.13479 0.23503 1.17433 0.81397 0.74858 0.54997 0.92344 0.93869 0.77238 0.06266 0.15941 0.24339 1.17432 0.81405 0.74962 0.54403 0.92563 0.93083 0.78467 0.06351 0.14962 0.24270 1.17426 0.81407 0.74339 0.53215 0.93210 0.91826 0.81164 0.09167 0.10642 0.28458 1.17462 0.81351 0.78210 0.33982 0.84044 0.89921 0.79662 0.21335 0.17208 0.22567 1.17444 0.81398 0.77875 0.30012 0.77736 0.96281 0.80982 -0.05330 -0.08542 0.19355 1.17432 0.81428 0.75157 0.68065 0.83680 0.84343 0.97280 0.15095 0.13244 0.18270 0.51119 0.24418 0.51545 0.26784 0.51268 0.25166 0.51180 0.24692 0.51377 0.25665 0.51341 0.25543 0.51560 0.22834 0.51987 0.25541 0.51360 0.22698 0.51951 0.23340 0.51719 0.26044 0.51708 0.25965 0.51389 0.23972</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.1642 -4.4973 -1.0549</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5992</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.7697 -77.1297 -78.6033</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.4734 3.9730 -1.1687</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7312 0.3712 -1.1024 5.4734 3.9730 -1.1687</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">111.4261 -2.8989 13.7696 24.7060 -63.3418 -2.8440 -1.5375 0.8563 1.6724 3.8658</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2910.6906 -624.0856 -286.2791 102.6150 -39.3052 72.3095 -27.3882 -95.6661 -32.0556 -690.3586 -555.6115 -160.6834 -31.6957 -21.5095 8.2891</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.570687"
                                 y3="0.583536"
                                 z3="0.385976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.52773"
                                 y3="1.878353"
                                 z3="0.028885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.104225"
                                 y3="-0.358239"
                                 z3="-0.348357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.588888"
                                 y3="-0.108127"
                                 z3="-0.14937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.631594"
                                 y3="-1.413962"
                                 z3="0.67881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.396438"
                                 y3="-0.843577"
                                 z3="-1.807134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.063751"
                                 y3="1.168943"
                                 z3="0.178162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.320781"
                                 y3="-1.182652"
                                 z3="-0.299395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.31907"
                                 y3="1.365584"
                                 z3="0.349713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.711661"
                                 y3="-1.004547"
                                 z3="-0.13195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.874696"
                                 y3="0.893252"
                                 z3="-0.134579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.214285"
                                 y3="0.279825"
                                 z3="0.195039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.538061"
                                 y3="-0.505516"
                                 z3="0.233895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.452063"
                                 y3="-1.078429"
                                 z3="1.714019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.107822"
                                 y3="-2.373834"
                                 z3="0.529448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.714202"
                                 y3="-1.582453"
                                 z3="0.542178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.046011"
                                 y3="-0.102052"
                                 z3="-2.544492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.871123"
                                 y3="-1.795724"
                                 z3="-1.995819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.478589"
                                 y3="-1.007245"
                                 z3="-1.953475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.740437"
                                 y3="2.021679"
                                 z3="0.301044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.045914"
                                 y3="-2.184737"
                                 z3="-0.551746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.725255"
                                 y3="2.349501"
                                 z3="0.602401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.381798"
                                 y3="-1.860295"
                                 z3="-0.256797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.514996"
                                 y3="-0.925589"
                                 z3="-0.79071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.356466"
                                 y3="-1.312595"
                                 z3="0.970395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.519222"
                                 y3="-0.046202"
                                 z3="0.423259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO/c1-11(2,8-12)9-4-6-10(13-3)7-5-9/h4-7H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,13,7,8,9,10,11,4,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1/rA:26ON1CC3CCC3C3C3C3C2C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s7;s8;s2s3;s1s9s10;s1;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 7.224374 0.000000 5.799208 2.677877 0.000000 4.250536 3.551713 1.548676 0.000000 6.522579 3.473442 1.564525 2.561978 0.000000 6.515594 3.472705 1.564918 2.560528 2.561358 0.000000 3.687144 3.539024 2.602506 1.419138 3.676392 3.665114 0.000000 3.761787 4.928342 2.561778 1.415842 3.118799 3.125944 2.430210 0.000000 2.383840 4.884397 3.895872 2.461953 4.841687 4.830878 1.407229 2.812726 0.000000 2.499246 5.982323 3.876278 2.469089 4.437208 4.439440 2.823529 1.412199 2.450234 0.000000 6.473782 1.193146 1.485112 2.495575 2.458442 2.458199 2.841693 3.814133 4.247977 4.963498 0.000000 1.403041 5.962687 4.399084 2.850773 5.156112 5.150679 2.445458 2.443085 1.415700 1.417450 5.136406 0.000000 1.464573 8.413194 6.669383 5.156590 7.240661 7.236530 4.897305 4.304458 3.725095 2.893339 7.552568 2.453203 0.000000 6.387436 3.569215 2.212026 2.808046 1.102938 3.529414 3.621266 3.428317 4.696379 4.555179 2.735591 5.091852 7.168042 0.000000 6.404069 4.510853 2.198449 2.810940 1.103631 2.807953 4.105228 2.829136 5.075347 4.111064 3.420947 5.082751 6.909829 1.788795 0.000000 7.601679 3.503630 2.209928 3.524126 1.104128 2.793154 4.585682 4.141157 5.836249 5.498038 2.700350 6.223789 8.327946 1.794505 1.790783 0.000000 6.372203 3.569280 2.211793 2.803543 3.528979 1.102885 3.599670 3.436548 4.674843 4.555761 2.735878 5.079467 7.157669 4.387836 3.822816 3.808147 0.000000 6.398994 4.510278 2.198825 2.810958 2.806724 1.103695 4.096588 2.838689 5.066826 4.115375 3.420813 5.079205 6.907525 3.822944 2.601387 3.143860 1.788896 0.000000 7.595782 3.501263 2.210541 3.523291 2.794950 1.104198 4.576110 4.147525 5.826880 5.500605 2.699066 6.219444 8.324842 3.809112 3.148249 2.571899 1.794702 1.790932 0.000000 4.545466 2.804213 2.818803 2.182180 3.939899 3.923830 1.095519 3.428475 2.162036 3.918968 2.453196 3.431570 5.852672 3.812719 4.608953 4.678802 3.783098 4.596367 4.664195 0.000000 4.649996 5.382274 2.759367 2.183813 2.965486 2.983233 3.432237 1.096504 3.909040 2.158274 4.201197 3.426406 4.944678 3.485278 2.335852 3.875017 3.508419 2.359676 3.890320 4.347821 0.000000 2.563414 5.305163 4.785470 3.458375 5.757745 5.743689 2.185004 3.906647 1.094043 3.433525 4.880917 2.165330 4.024773 5.516918 6.083396 6.712048 5.489581 6.071868 6.699272 2.505578 5.002841 0.000000 2.792656 6.998687 4.731697 3.450596 5.119441 5.125310 3.917421 2.169979 3.450151 1.094064 5.935291 2.193703 2.593391 5.278413 4.586785 6.154411 5.284928 4.595183 6.160402 5.012910 2.466990 4.346454 0.000000 2.133956 8.556826 6.658202 5.208570 7.312438 6.986256 5.127446 4.230711 4.094384 2.880779 7.638471 2.778128 1.107614 7.405197 6.906661 8.362283 6.841110 6.556824 8.078125 6.123552 4.737558 4.522127 2.389409 0.000000 2.134083 8.557403 6.662615 5.211636 6.994876 7.316855 5.130691 4.232731 4.096787 2.881849 7.640447 2.779554 1.107604 6.853020 6.565645 8.086525 7.403483 6.914818 8.368414 6.127303 4.739039 4.524339 2.388575 1.810082 0.000000 2.048109 9.257796 7.668749 6.135206 8.268729 8.262453 5.718937 5.370059 4.431684 3.965376 8.464727 3.328812 1.099775 8.140819 7.975021 9.361108 8.126710 7.970569 9.355911 6.593512 6.041085 4.490621 3.687389 1.804303 1.804193 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8830740 0.4073967 0.3625481</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5088 LenP2D= 17566.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 156 RedAO= T EigKep= 6.11D-04 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-555.935818594182</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.998329678865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062511084682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.100808660259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102478981394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.576621718048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.524186942211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.091673084588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.515051366539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.158580516658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066907432071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.158801581529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000221064870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.158837605479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036023951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.158847060236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009454757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.158848623280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001563043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.158920884506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072261226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.158921094514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000210009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.158920993142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000101372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.158921116781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.158921119775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.158921120084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.158921120097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.158921120093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-556.158921120</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.539477728679e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.781587593366e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.277025017473e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=77016731.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93482 IEndB=       93482 NGot=   939524096 MDV=   864442234</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864442234 LenY=   864417457</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.24489827e+00 -1.76939172e+00 -4.15026223e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009359538 0.006516336 0.001440282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048415081 0.069823694 0.021693794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004842049 0.002759126 0.001658301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004228276 0.001831466 0.001793283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004569094 -0.006349386 0.007025750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003758531 -0.000566781 -0.010996527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006404959 0.007511720 -0.000452182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004074190 -0.006548821 -0.001529284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008751 -0.001861692 -0.000593794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002684478 -0.003406846 -0.000362059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047856081 -0.065922109 -0.021006559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000533172 0.013603655 0.000947347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006092702 0.012512045 0.001536437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001449827 0.001678442 0.003430851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002640702 -0.003757602 -0.002926323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005002064 0.000460229 -0.001933823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001643356 0.003775689 -0.001352715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003932626 -0.004882610 0.001027247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006214871 -0.000778489 0.000515502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002939199 0.000608281 0.000578672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000487335 -0.002938767 -0.000031862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002718494 0.002332051 0.000435839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004208606 -0.004994969 -0.000053082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002333180 -0.007139797 -0.005732564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001251952 -0.007870488 0.004886599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005306030 -0.006394374 0.000000869</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069823694</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014438911</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167275399259</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167333658238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058258979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167331798488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001859751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167398745414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066946927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167398198673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000546741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167398920068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000721395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167398948150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167398964612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167398966496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167398966549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167398966557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167398966558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-556.167398967</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.532629265860e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.761846572890e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.182409258665e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=77016731.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93482 IEndB=       93482 NGot=   939524096 MDV=   864442234</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864442234 LenY=   864417457</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="156">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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                     <array dataType="xsd:string" dictRef="x:label" size="156">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="156">-18.797423 -14.011720 -9.970104 -9.967184 -9.956080 -9.944208 -9.923271 -9.917006 -9.915015 -9.911318 -9.907737 -9.905461 -9.905433 -0.973100 -0.837479 -0.791783 -0.753972 -0.689607 -0.682232 -0.636970 -0.636516 -0.591332 -0.555080 -0.536462 -0.490383 -0.467203 -0.434928 -0.417853 -0.414941 -0.409748 -0.398998 -0.386442 -0.375297 -0.373680 -0.363352 -0.350795 -0.339744 -0.326741 -0.321598 -0.318433 -0.295838 -0.289086 -0.288185 -0.281291 -0.276527 -0.234503 -0.197319 -0.047291 -0.033048 -0.010873 -0.007265 0.037993 0.063653 0.081443 0.087145 0.089356 0.107269 0.109259 0.127026 0.132797 0.139720 0.147109 0.156347 0.163046 0.163098 0.164764 0.177751 0.182297 0.191342 0.197843 0.203486 0.209845 0.226242 0.226345 0.254588 0.267689 0.269621 0.287120 0.292936 0.294726 0.296145 0.316720 0.317153 0.325257 0.330804 0.355351 0.359171 0.369655 0.378645 0.382016 0.390284 0.393513 0.407930 0.415116 0.417435 0.429831 0.440796 0.450201 0.469849 0.480702 0.486373 0.509961 0.512175 0.576099 0.577258 0.589367 0.610520 0.627334 0.648147 0.659010 0.677417 0.680379 0.729469 0.775473 0.784037 0.788055 0.830333 0.860346 0.881301 0.912790 0.933027 0.936382 0.980062 1.007712 1.032879 1.036119 1.037011 1.064476 1.080557 1.103165 1.103737 1.104389 1.125964 1.147380 1.190793 1.215655 1.219058 1.291286 1.318972 1.361043 1.394390 1.480850 1.779497 22.296307 22.505223 22.510511 22.561126 22.573148 22.595952 22.604434 22.641136 22.710450 22.721030 22.784397 31.500703 41.553154</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="156">29.116489 22.047662 15.956990 15.959278 15.958340 15.947551 15.954943 15.954487 15.954331 15.954504 15.954283 15.956333 15.956617 2.539602 2.146850 1.541965 1.524517 1.614328 1.646424 1.349289 1.640134 1.442779 1.505897 1.579148 1.206028 1.535840 1.291232 1.158027 1.276989 1.244601 1.059994 1.212530 1.279463 1.345272 0.984870 1.322523 1.085975 1.169232 1.471448 1.470310 1.878484 1.766056 1.476990 1.795447 1.549588 1.136123 1.711704 1.377421 1.639341 1.835233 1.790345 1.859320 1.270719 1.309012 1.185378 1.695867 1.173552 1.333584 1.200802 1.174918 1.358269 1.322764 1.399200 1.233001 1.258450 1.190176 1.558667 1.263504 1.196837 1.735762 1.280282 0.979852 1.256790 1.112526 1.722773 1.443696 1.404797 1.432792 1.980653 1.222569 1.678859 1.176214 1.500774 1.508785 2.263183 1.671680 1.561486 1.914697 1.847697 2.236228 2.081142 1.748070 1.799503 1.989954 1.418556 1.955374 1.910141 1.498973 2.049961 1.809021 1.515939 1.950613 1.588649 2.217700 2.063589 2.185695 3.055092 2.654810 2.050374 2.017726 1.832531 2.076482 2.447600 2.412531 2.750958 2.405289 4.022427 2.933943 2.994432 2.746273 2.909123 3.163717 2.927260 3.135822 2.990411 2.735871 2.500348 2.866319 2.855801 2.714886 2.974850 2.612149 2.571694 2.750452 2.802947 2.681882 2.541987 2.849115 3.281536 3.123341 3.575778 2.990413 5.381952 57.408645 57.398343 57.403830 57.408093 57.408193 57.395537 57.397866 57.397152 57.394432 57.398650 57.382454 80.060032 105.841642</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.532629265860D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1592.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T08:24:13.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.256140 0.013617 0.143607 0.468901 -0.723556 -0.711349 -0.369608 -0.386809 -0.378991 -0.408551 -0.257408 0.327901 -0.539943 0.244629 0.216709 0.235655 0.241281 0.229572 0.231157 0.256061 0.224712 0.259419 0.247094 0.222373 0.223274 0.246393</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-9.94421 -9.92327 -9.91701 -9.91501 -9.91132 -9.90774 -9.90546 -9.90543 -0.97310 -0.83748 -0.79178 -0.75397 -0.68961 -0.68223 -0.63697 -0.63652 -0.59133 -0.55508 -0.53646 -0.49038 -0.46720 -0.43493 -0.41785 -0.41494 -0.40975 -0.39900 -0.38644 -0.37530 -0.37368 -0.36335 -0.35080 -0.33974 -0.32674 -0.32160 -0.31843 -0.29584 -0.28909 -0.28819 -0.28129 -0.27653 -0.23450 -0.19732</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.04729 -0.03305 -0.01087 -0.00726 0.03799 0.06365 0.08144 0.08715 0.08936 0.10727 0.10926 0.12703 0.13280 0.13972 0.14711 0.15635 0.16305 0.16310 0.16476 0.17775 0.18230 0.19134 0.19784 0.20349 0.20985 0.22624 0.22635 0.25459 0.26769 0.26962 0.28712 0.29294 0.29473 0.29614 0.31672 0.31715 0.32526 0.33080 0.35535 0.35917 0.36965 0.37865 0.38202 0.39028 0.39351 0.40793 0.41512 0.41743 0.42983 0.44080 0.45020 0.46985 0.48070 0.48637 0.50996 0.51217 0.57610 0.57726 0.58937 0.61052 0.62733 0.64815 0.65901 0.67742 0.68038 0.72947 0.77547 0.78404 0.78806 0.83033 0.86035 0.88130 0.91279 0.93303 0.93638 0.98006 1.00771 1.03288 1.03612 1.03701 1.06448 1.08056 1.10316 1.10374 1.10439 1.12596 1.14738 1.19079 1.21565 1.21906 1.29129 1.31897 1.36104 1.39439 1.48085 1.77950 22.29631 22.50522 22.51051 22.56113 22.57315 22.59595 22.60443 22.64114 22.71045 22.72103 22.78440 31.50070 41.55315</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="156">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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="156">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="156">-18.79742 -14.01172 -9.97010 -9.96718 -9.95608 -9.94421 -9.92327 -9.91701 -9.91501 -9.91132 -9.90774 -9.90546 -9.90543 -0.97310 -0.83748 -0.79178 -0.75397 -0.68961 -0.68223 -0.63697 -0.63652 -0.59133 -0.55508 -0.53646 -0.49038 -0.46720 -0.43493 -0.41785 -0.41494 -0.40975 -0.39900 -0.38644 -0.37530 -0.37368 -0.36335 -0.35080 -0.33974 -0.32674 -0.32160 -0.31843 -0.29584 -0.28909 -0.28819 -0.28129 -0.27653 -0.23450 -0.19732 -0.04729 -0.03305 -0.01087 -0.00726 0.03799 0.06365 0.08144 0.08715 0.08936 0.10727 0.10926 0.12703 0.13280 0.13972 0.14711 0.15635 0.16305 0.16310 0.16476 0.17775 0.18230 0.19134 0.19784 0.20349 0.20985 0.22624 0.22635 0.25459 0.26769 0.26962 0.28712 0.29294 0.29473 0.29614 0.31672 0.31715 0.32526 0.33080 0.35535 0.35917 0.36965 0.37865 0.38202 0.39028 0.39351 0.40793 0.41512 0.41743 0.42983 0.44080 0.45020 0.46985 0.48070 0.48637 0.50996 0.51217 0.57610 0.57726 0.58937 0.61052 0.62733 0.64815 0.65901 0.67742 0.68038 0.72947 0.77547 0.78404 0.78806 0.83033 0.86035 0.88130 0.91279 0.93303 0.93638 0.98006 1.00771 1.03288 1.03612 1.03701 1.06448 1.08056 1.10316 1.10374 1.10439 1.12596 1.14738 1.19079 1.21565 1.21906 1.29129 1.31897 1.36104 1.39439 1.48085 1.77950 22.29631 22.50522 22.51051 22.56113 22.57315 22.59595 22.60443 22.64114 22.71045 22.72103 22.78440 31.50070 41.55315</array>
                        <matrix cols="156"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="156">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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="156">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="156">1.13233 0.85936 0.94563 0.90099 0.97493 1.14996 1.30411 0.17665 0.34475 0.47493 1.16043 0.82962 0.95110 0.75439 0.89280 0.98895 0.83149 0.20504 0.17934 0.22562 1.17436 0.81388 0.72866 0.56127 0.86681 0.83528 0.88512 0.02312 0.01174 -0.01723 1.17437 0.81392 0.74885 0.42411 0.86903 0.91379 0.80404 -0.13214 -0.28282 0.19699 1.17427 0.81428 0.72657 0.71437 0.92348 0.87987 0.89573 0.20217 0.17308 0.18581 1.17427 0.81428 0.72660 0.71433 0.93184 0.92177 0.84514 0.21386 0.22099 0.12605 1.17439 0.81400 0.75094 0.57672 0.92787 0.92287 0.76282 0.06841 0.13850 0.23226 1.17436 0.81399 0.74850 0.56045 0.91455 0.92604 0.77646 0.07822 0.16707 0.24367 1.17434 0.81408 0.74918 0.55004 0.91519 0.92302 0.78955 0.05951 0.14434 0.24395 1.17431 0.81409 0.74403 0.54498 0.92392 0.90730 0.80658 0.08787 0.10690 0.27518 1.17468 0.81355 0.78716 0.35880 0.82592 0.89547 0.77423 0.21227 0.15480 0.23441 1.17448 0.81402 0.77646 0.32467 0.76820 0.94810 0.81074 -0.04975 -0.07520 0.18678 1.17435 0.81432 0.74835 0.68711 0.84235 0.83059 0.96230 0.15751 0.13298 0.18718 0.50912 0.24905 0.51147 0.26854 0.50984 0.26232 0.50916 0.24920 0.51137 0.26821 0.50983 0.26234 0.51325 0.23163 0.51755 0.25823 0.51115 0.23566 0.51569 0.24365 0.51174 0.26753 0.51175 0.26753 0.51285 0.23969</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.263646 -0.018786 0.116984 0.469858 -0.689641 -0.689139 -0.368768 -0.403308 -0.363192 -0.385157 -0.231304 0.321523 -0.537057 0.241828 0.219995 0.227836 0.241643 0.220421 0.227825 0.255113 0.224221 0.253186 0.240654 0.220732 0.220715 0.247463</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.20610031e+00 -1.86377256e+00 -3.11829920e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.0656 -4.7372 -0.7926</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6980</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.6636 -78.2328 -78.6746</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.5424 1.3076 0.9713</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.1934 -0.3758 -0.8176 5.5424 1.3076 0.9713</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">116.0311 -9.6002 16.5763 27.2055 -70.8707 0.8526 -3.4938 0.3133 5.8245 -0.1709</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2972.9398 -645.9558 -302.8668 103.2087 -101.9612 84.8798 -28.8117 -127.4909 -46.0969 -719.1560 -574.0947 -162.9630 -20.9691 -38.1655 8.6614</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-556.167399</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.411E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.274E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.8872624,-0.2794121,-0.6078503,4.1206489,0.9721792,0.7221069</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H13N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2061003 -1.8637726 -0.3118299</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.57068698"
                        y3="0.58353619"
                        z3="0.38597573">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000124506 0.000022441 0.000029786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000137907 0.000231210 0.000039389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000060849 -0.000095186 -0.000151087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000071008 0.000000627 -0.000006898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000013968 0.000030253 0.000083968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000041590 0.000079726 0.000116745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000068963 0.000040886 0.000016147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004003 0.000030109 0.000002660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000125333 -0.000035121 -0.000022884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000045492 0.000052005 0.000029840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000150528 -0.000219934 -0.000016364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000175761 -0.000020170 -0.000013100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000017032 -0.000053106 -0.000014752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010901 -0.000006951 -0.000021636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003352 0.000004738 -0.000018513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007532 -0.000013821 -0.000014462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003226 -0.000027653 -0.000035389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007564 0.000003270 -0.000015550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007882 0.000000063 -0.000019376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011834 -0.000008777 0.000017809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009268 -0.000023252 0.000013461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000015676 0.000009380 -0.000000068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000023985 -0.000020104 -0.000008279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000019652 0.000000835 0.000000926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000020510 -0.000003488 0.000001942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000019068 0.000022019 0.000005687</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.52772962"
                        y3="1.87835308"
                        z3="0.02888451"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.10422496"
                        y3="-0.35823946"
                        z3="-0.34835699"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.58888831"
                        y3="-0.10812666"
                        z3="-0.14936962"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.6315941"
                        y3="-1.41396174"
                        z3="0.67880998"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.39643823"
                        y3="-0.8435765"
                        z3="-1.80713357"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.06375148"
                        y3="1.1689426"
                        z3="0.17816207"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.32078095"
                        y3="-1.18265161"
                        z3="-0.29939501"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.3190703"
                        y3="1.36558413"
                        z3="0.34971307"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.71166085"
                        y3="-1.00454684"
                        z3="-0.13195012"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.87469552"
                        y3="0.89325185"
                        z3="-0.1345791"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.21428518"
                        y3="0.27982535"
                        z3="0.19503942"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.5380609"
                        y3="-0.50551581"
                        z3="0.23389539"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.45206287"
                        y3="-1.07842878"
                        z3="1.71401885"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.10782241"
                        y3="-2.37383448"
                        z3="0.52944768"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.71420243"
                        y3="-1.58245332"
                        z3="0.54217829"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.04601127"
                        y3="-0.10205226"
                        z3="-2.54449211"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.87112289"
                        y3="-1.7957237"
                        z3="-1.99581937"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.47858901"
                        y3="-1.00724531"
                        z3="-1.95347521"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.74043729"
                        y3="2.02167861"
                        z3="0.30104391"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.04591364"
                        y3="-2.18473735"
                        z3="-0.55174566"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.72525501"
                        y3="2.34950141"
                        z3="0.60240143"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.38179805"
                        y3="-1.86029543"
                        z3="-0.25679657"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.51499635"
                        y3="-0.92558863"
                        z3="-0.79070994"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.35646632"
                        y3="-1.31259532"
                        z3="0.97039523"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.51922214"
                        y3="-0.04620202"
                        z3="0.42325872"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13NO/c1-11(2,8-12)9-4-6-10(13-3)7-5-9/h4-7H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,13,7,8,9,10,11,4,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1/rA:26ON1CC3CCC3C3C3C3C2C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s7;s8;s2s3;s1s9s10;s1;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219166</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H13NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.57069"
                        y3="0.58354"
                        z3="0.38598"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.52773"
                        y3="1.87835"
                        z3="0.02889"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.10423"
                        y3="-0.35824"
                        z3="-0.34836"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.58889"
                        y3="-0.10813"
                        z3="-0.14937"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.63159"
                        y3="-1.41396"
                        z3="0.67881"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.39644"
                        y3="-0.84358"
                        z3="-1.80713"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.06375"
                        y3="1.16894"
                        z3="0.17816"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.32078"
                        y3="-1.18265"
                        z3="-0.2994"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.31907"
                        y3="1.36558"
                        z3="0.34971"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.71166"
                        y3="-1.00455"
                        z3="-0.13195"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.8747"
                        y3="0.89325"
                        z3="-0.13458"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.21429"
                        y3="0.27983"
                        z3="0.19504"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.53806"
                        y3="-0.50552"
                        z3="0.2339"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.45206"
                        y3="-1.07843"
                        z3="1.71402"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.10782"
                        y3="-2.37383"
                        z3="0.52945"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.7142"
                        y3="-1.58245"
                        z3="0.54218"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.04601"
                        y3="-0.10205"
                        z3="-2.54449"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.87112"
                        y3="-1.79572"
                        z3="-1.99582"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.47859"
                        y3="-1.00724"
                        z3="-1.95348"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.74044"
                        y3="2.02168"
                        z3="0.30104"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.04591"
                        y3="-2.18474"
                        z3="-0.55175"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.72526"
                        y3="2.3495"
                        z3="0.6024"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.3818"
                        y3="-1.8603"
                        z3="-0.2568"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.5150"
                        y3="-0.92559"
                        z3="-0.79071"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.35647"
                        y3="-1.3126"
                        z3="0.9704"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.51922"
                        y3="-0.0462"
                        z3="0.42326"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <formula concise="C11H13NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13NO/c1-11(2,8-12)9-4-6-10(13-3)7-5-9/h4-7H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,13,7,8,9,10,11,4,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1/rA:26ON1CC3CCC3C3C3C3C2C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s7;s8;s2s3;s1s9s10;s1;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27269.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000219166-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000219166</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000272 0.000076 0.030321 0.009403</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.578743e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">734.1753014475</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.570687"
                                 y3="0.583536"
                                 z3="0.385976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.52773"
                                 y3="1.878353"
                                 z3="0.028885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.104225"
                                 y3="-0.358239"
                                 z3="-0.348357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.588888"
                                 y3="-0.108127"
                                 z3="-0.14937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.631594"
                                 y3="-1.413962"
                                 z3="0.67881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.396438"
                                 y3="-0.843577"
                                 z3="-1.807134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.063751"
                                 y3="1.168943"
                                 z3="0.178162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.320781"
                                 y3="-1.182652"
                                 z3="-0.299395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.31907"
                                 y3="1.365584"
                                 z3="0.349713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.711661"
                                 y3="-1.004547"
                                 z3="-0.13195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.874696"
                                 y3="0.893252"
                                 z3="-0.134579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.214285"
                                 y3="0.279825"
                                 z3="0.195039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.538061"
                                 y3="-0.505516"
                                 z3="0.233895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.452063"
                                 y3="-1.078429"
                                 z3="1.714019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.107822"
                                 y3="-2.373834"
                                 z3="0.529448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.714202"
                                 y3="-1.582453"
                                 z3="0.542178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.046011"
                                 y3="-0.102052"
                                 z3="-2.544492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.871123"
                                 y3="-1.795724"
                                 z3="-1.995819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.478589"
                                 y3="-1.007245"
                                 z3="-1.953475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.740437"
                                 y3="2.021679"
                                 z3="0.301044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.045914"
                                 y3="-2.184737"
                                 z3="-0.551746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.725255"
                                 y3="2.349501"
                                 z3="0.602401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.381798"
                                 y3="-1.860295"
                                 z3="-0.256797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.514996"
                                 y3="-0.925589"
                                 z3="-0.79071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.356466"
                                 y3="-1.312595"
                                 z3="0.970395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.519222"
                                 y3="-0.046202"
                                 z3="0.423259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO/c1-11(2,8-12)9-4-6-10(13-3)7-5-9/h4-7H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,13,7,8,9,10,11,4,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1/rA:26ON1CC3CCC3C3C3C3C2C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s7;s8;s2s3;s1s9s10;s1;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 7.224375 0.000000 5.799208 2.677876 0.000000 4.250536 3.551714 1.548676 0.000000 6.522579 3.473442 1.564526 2.561979 0.000000 6.515594 3.472706 1.564919 2.560528 2.561358 0.000000 3.687144 3.539025 2.602507 1.419138 3.676393 3.665115 0.000000 3.761787 4.928342 2.561778 1.415842 3.118799 3.125944 2.430211 0.000000 2.383840 4.884397 3.895872 2.461953 4.841686 4.830878 1.407228 2.812726 0.000000 2.499246 5.982324 3.876278 2.469088 4.437208 4.439440 2.823529 1.412199 2.450234 0.000000 6.473783 1.193146 1.485112 2.495575 2.458442 2.458200 2.841694 3.814134 4.247977 4.963499 0.000000 1.403041 5.962687 4.399083 2.850772 5.156112 5.150679 2.445458 2.443084 1.415700 1.417450 5.136406 0.000000 1.464573 8.413195 6.669383 5.156590 7.240661 7.236530 4.897305 4.304458 3.725095 2.893339 7.552569 2.453203 0.000000 6.387436 3.569215 2.212026 2.808047 1.102938 3.529415 3.621267 3.428318 4.696379 4.555179 2.735591 5.091852 7.168042 0.000000 6.404068 4.510853 2.198449 2.810940 1.103631 2.807953 4.105228 2.829136 5.075346 4.111064 3.420947 5.082750 6.909828 1.788794 0.000000 7.601678 3.503630 2.209927 3.524126 1.104128 2.793154 4.585682 4.141156 5.836248 5.498037 2.700349 6.223788 8.327946 1.794504 1.790783 0.000000 6.372203 3.569281 2.211793 2.803543 3.528979 1.102885 3.599671 3.436548 4.674842 4.555761 2.735878 5.079467 7.157669 4.387836 3.822816 3.808147 0.000000 6.398994 4.510279 2.198825 2.810958 2.806724 1.103695 4.096589 2.838689 5.066825 4.115375 3.420814 5.079205 6.907525 3.822944 2.601386 3.143860 1.788897 0.000000 7.595782 3.501263 2.210540 3.523291 2.794950 1.104198 4.576111 4.147525 5.826879 5.500605 2.699066 6.219443 8.324842 3.809112 3.148249 2.571898 1.794702 1.790932 0.000000 4.545466 2.804214 2.818803 2.182181 3.939900 3.923830 1.095519 3.428476 2.162036 3.918968 2.453197 3.431570 5.852672 3.812720 4.608953 4.678802 3.783098 4.596368 4.664195 0.000000 4.649996 5.382274 2.759367 2.183812 2.965485 2.983232 3.432237 1.096504 3.909039 2.158274 4.201197 3.426405 4.944678 3.485278 2.335852 3.875016 3.508419 2.359675 3.890320 4.347821 0.000000 2.563414 5.305163 4.785469 3.458374 5.757745 5.743689 2.185003 3.906647 1.094043 3.433525 4.880917 2.165330 4.024773 5.516918 6.083395 6.712047 5.489581 6.071867 6.699271 2.505578 5.002840 0.000000 2.792655 6.998687 4.731697 3.450595 5.119441 5.125310 3.917420 2.169978 3.450151 1.094064 5.935292 2.193702 2.593391 5.278413 4.586784 6.154411 5.284928 4.595183 6.160401 5.012909 2.466991 4.346453 0.000000 2.133956 8.556826 6.658202 5.208569 7.312438 6.986255 5.127446 4.230710 4.094384 2.880779 7.638471 2.778128 1.107614 7.405197 6.906660 8.362282 6.841109 6.556824 8.078124 6.123552 4.737558 4.522126 2.389408 0.000000 2.134082 8.557402 6.662614 5.211635 6.994875 7.316854 5.130690 4.232730 4.096787 2.881849 7.640447 2.779554 1.107603 6.853020 6.565644 8.086524 7.403483 6.914818 8.368413 6.127302 4.739039 4.524338 2.388575 1.810082 0.000000 2.048109 9.257796 7.668748 6.135205 8.268729 8.262453 5.718937 5.370059 4.431684 3.965376 8.464728 3.328812 1.099775 8.140819 7.975020 9.361107 8.126710 7.970569 9.355911 6.593512 6.041085 4.490620 3.687389 1.804304 1.804192 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H13NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.561085"
                                 y3="0.675836"
                                 z3="0.000429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.559003"
                                 y3="1.898858"
                                 z3="-0.011888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.14238"
                                 y3="-0.37359"
                                 z3="0.001553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.619141"
                                 y3="-0.094075"
                                 z3="-0.001863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.561004"
                                 y3="-1.180284"
                                 z3="-1.271922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.556023"
                                 y3="-1.160634"
                                 z3="1.289355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.085544"
                                 y3="1.220922"
                                 z3="0.001724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.289079"
                                 y3="-1.18023"
                                 z3="-0.005458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.304054"
                                 y3="1.442975"
                                 z3="0.001563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.686607"
                                 y3="-0.977203"
                                 z3="-0.004891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.908867"
                                 y3="0.898413"
                                 z3="-0.006242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.197628"
                                 y3="0.34492"
                                 z3="-0.001229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.526803"
                                 y3="-0.425238"
                                 z3="0.000895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.29506"
                                 y3="-0.630299"
                                 z3="-2.190215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.038718"
                                 y3="-2.152402"
                                 z3="-1.286182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.648914"
                                 y3="-1.368829"
                                 z3="-1.272665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.283307"
                                 y3="-0.59735"
                                 z3="2.197482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.035806"
                                 y3="-2.133697"
                                 z3="1.315136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.64441"
                                 y3="-1.346565"
                                 z3="1.299133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.760924"
                                 y3="2.083485"
                                 z3="0.004925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.084025"
                                 y3="-2.211299"
                                 z3="-0.00872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.716781"
                                 y3="2.456178"
                                 z3="0.004137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.355334"
                                 y3="-1.843098"
                                 z3="-0.007418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.418857"
                                 y3="-1.056273"
                                 z3="0.904749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.423108"
                                 y3="-1.053567"
                                 z3="-0.905326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.514148"
                                 y3="0.059165"
                                 z3="0.003834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO/c1-11(2,8-12)9-4-6-10(13-3)7-5-9/h4-7H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,13,7,8,9,10,11,4,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1/rA:26ON1CC3CCC3C3C3C3C2C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s7;s8;s2s3;s1s9s10;s1;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8830737 0.4073967 0.3625481</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5088 LenP2D= 17566.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 156 RedAO= T EigKep= 6.11D-04 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-555.958459776493</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.008368417013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049908640519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.088985699542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080617282530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.710623129598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.378362569944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.130350731947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.419727602348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.166342147531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035991415584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167264495113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000922347582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167343789679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079294566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167356779063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012989384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167360024157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003245094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167348878433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011145724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167349002718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167348978342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000024376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167349028823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167349030629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167349031087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167349031127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.167349031140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-556.167349031</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.532632219227e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.761847007430e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.182411350290e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=77016991.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93742 IEndB=       93742 NGot=   402653184 MDV=   327571062</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571062 LenY=   327546285</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652764 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=76930954.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 6.32D-15 1.23D-09 XBig12= 2.76D+02 1.10D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 6.32D-15 1.23D-09 XBig12= 1.03D+02 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 6.32D-15 1.23D-09 XBig12= 7.57D-01 9.17D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 6.32D-15 1.23D-09 XBig12= 3.93D-04 2.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 6.32D-15 1.23D-09 XBig12= 4.51D-08 5.57D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 6.32D-15 1.23D-09 XBig12= 4.50D-12 2.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.32D-15 1.23D-09 XBig12= 1.37D-15 6.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 368 with 81 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 124.37 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">173.062 5.529 124.016 -0.024 0.037 76.027</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">285.142 16.611 261.713 -0.104 0.079 114.123</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1038.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T08:29:03.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.79741 -14.01173 -9.97009 -9.96718 -9.95608 -9.94421 -9.92326 -9.91699 -9.91501 -9.91131 -9.90773 -9.90546 -9.90543 -0.97309 -0.83748 -0.79178 -0.75397 -0.68960 -0.68223 -0.63697 -0.63651 -0.59133 -0.55508 -0.53646 -0.49037 -0.46720 -0.43492 -0.41785 -0.41494 -0.40975 -0.39899 -0.38644 -0.37529 -0.37368 -0.36335 -0.35079 -0.33974 -0.32674 -0.32160 -0.31843 -0.29584 -0.28909 -0.28819 -0.28129 -0.27652 -0.23450 -0.19732</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.04729 -0.03305 -0.01088 -0.00727 0.03800 0.06366 0.08145 0.08715 0.08936 0.10727 0.10926 0.12703 0.13280 0.13973 0.14711 0.15635 0.16305 0.16310 0.16477 0.17775 0.18230 0.19135 0.19784 0.20349 0.20985 0.22625 0.22636 0.25459 0.26770 0.26961 0.28713 0.29295 0.29473 0.29615 0.31674 0.31716 0.32528 0.33083 0.35538 0.35918 0.36969 0.37865 0.38202 0.39032 0.39354 0.40801 0.41513 0.41747 0.42983 0.44084 0.45020 0.46986 0.48071 0.48641 0.50999 0.51218 0.57612 0.57729 0.58938 0.61052 0.62735 0.64814 0.65902 0.67743 0.68039 0.72948 0.77549 0.78404 0.78806 0.83034 0.86034 0.88129 0.91278 0.93302 0.93640 0.98005 1.00769 1.03286 1.03612 1.03701 1.06448 1.08056 1.10317 1.10374 1.10439 1.12597 1.14739 1.19078 1.21565 1.21907 1.29128 1.31897 1.36105 1.39442 1.48084 1.77953 22.29631 22.50523 22.51052 22.56113 22.57315 22.59595 22.60444 22.64114 22.71045 22.72104 22.78440 31.50071 41.55317</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.263694 -0.018774 0.117016 0.469749 -0.689647 -0.689141 -0.368810 -0.403187 -0.363224 -0.385196 -0.231351 0.321696 -0.537032 0.241812 0.219997 0.227836 0.241637 0.220422 0.227821 0.255124 0.224221 0.253203 0.240646 0.220722 0.220704 0.247452</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.263694 -0.018774 0.117016 0.469749 -0.000003 0.000738 -0.113686 -0.178966 -0.110020 -0.144550 -0.231351 0.321696 0.151845</array>
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                  </module>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.20051171e+00 -1.89305473e+00 1.03857782e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.73062402e+02 5.52925888e+00 1.24015547e+02 -2.39291865e-02 3.71137924e-02 7.60273861e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.5655 -7.0949 -0.0010 -0.0007 -0.0006 4.0468 35.4113 63.3287 116.4849</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">35.1900 63.2271 116.4835 118.6831 180.2724 181.3387 197.4088 223.9377 249.5386 254.5977 270.8573 285.1027 379.0277 405.9669 413.2117 415.7373 477.1280 531.8063 574.7418 578.1345 626.9610 633.3120 737.2147 767.1325 811.9653 832.2887 840.9387 927.9812 930.9916 937.8316 969.7087 987.9353 1000.8070 1017.1609 1103.4562 1110.5959 1116.7783 1126.7493 1156.3099 1183.1445 1196.7563 1235.0024 1243.8419 1308.2263 1369.5040 1379.2901 1398.9893 1416.4140 1434.5689 1460.7419 1464.3533 1465.7165 1471.2783 1475.0760 1482.5968 1501.8784 1582.3762 1622.6612 2186.0845 2958.0341 2992.6302 2994.5753 3045.6213 3092.3687 3096.9253 3102.6108 3105.7323 3124.3963 3125.8975 3142.0463 3161.7922 3169.7031</array>
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</module>
