<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000233463</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Dec-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">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.10695"
                        y3="-0.94448"
                        z3="0.00698"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.94016"
                        y3="-0.76871"
                        z3="-2.22633"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.9336"
                        y3="-0.75227"
                        z3="2.23843"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.6403"
                        y3="0.8334"
                        z3="-1.14463"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.64364"
                        y3="0.84183"
                        z3="1.1374"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.87657"
                        y3="0.94983"
                        z3="-0.78284"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.87428"
                        y3="0.95559"
                        z3="0.77919"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.13851"
                        y3="-0.04327"
                        z3="-0.00109"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.30628"
                        y3="2.19356"
                        z3="-0.78706"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.30854"
                        y3="2.19931"
                        z3="0.76784"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.65599"
                        y3="-0.29234"
                        z3="-1.17013"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.65255"
                        y3="-0.28369"
                        z3="1.17791"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.78728"
                        y3="-1.20911"
                        z3="0.00228"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.1677"
                        y3="-1.91204"
                        z3="1.26697"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.16428"
                        y3="-1.92136"
                        z3="-1.25822"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.82536"
                        y3="0.48706"
                        z3="-2.16914"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.83167"
                        y3="0.50306"
                        z3="2.16389"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.34156"
                        y3="1.85078"
                        z3="-1.22789"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.33798"
                        y3="1.8598"
                        z3="1.21896"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.76279"
                        y3="3.05107"
                        z3="-1.20659"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.33139"
                        y3="2.23768"
                        z3="-1.18819"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.33481"
                        y3="2.24641"
                        z3="1.16566"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.76625"
                        y3="3.0599"
                        z3="1.1826"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.62334"
                        y3="-2.86414"
                        z3="1.3632"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.23997"
                        y3="-2.14994"
                        z3="1.28828"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.9480"
                        y3="-1.32758"
                        z3="2.16975"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.23933"
                        y3="-2.14567"
                        z3="-1.28705"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.63139"
                        y3="-2.88132"
                        z3="-1.33882"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.92853"
                        y3="-1.34988"
                        z3="-2.16527"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C12H14O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</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/C12H14O3/c1-5(2)8-6-3-4-7(8)10-9(6)11(13)15-12(10)14/h6-7,9-10H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,13,4,5,8,6,7,11,12,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:5.3,8.3,11.3,12.3,13.1,14.1/rA:29OO1O1CCCCC3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s1s2s6;s1s3s7;s8;s13;s13;s4;s5;s6;s7;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/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-14973.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=000233463.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">000233463</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 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="29">15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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="29">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 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="31">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 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 9 9 9 10 10 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">11 12 11 12 6 8 9 16 7 8 10 17 7 11 18 12 19 13 10 20 21 22 23 14 15 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4192 1.4192 1.193 1.193 1.5638 1.5246 1.5561 1.0972 1.5638 1.5246 1.5561 1.0972 1.562 1.5167 1.1072 1.5167 1.1072 1.3342 1.5549 1.0985 1.1017 1.1017 1.0985 1.4961 1.4961 1.1009 1.0985 1.0977 1.0986 1.1009 1.0977</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">11 6 6 6 8 8 9 7 7 7 8 8 10 4 4 4 7 7 11 5 5 5 6 6 12 4 4 5 4 4 4 10 10 20 5 5 5 9 9 22 1 1 2 1 1 3 8 8 14 13 13 13 24 24 25 13 13 13 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">12 8 9 16 9 16 16 8 10 17 10 17 17 7 11 18 11 18 18 6 12 19 12 19 19 5 13 13 10 20 21 20 21 21 9 22 23 22 23 23 2 6 6 3 7 7 14 15 15 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">111.6296 100.7348 107.2718 113.7748 100.9764 117.6289 114.7272 100.7343 107.2714 113.7731 100.9767 117.6299 114.7283 103.3094 112.2358 112.021 105.0175 113.5507 110.362 103.3098 112.2362 112.0207 105.0174 113.5507 110.3617 96.904 131.5479 131.5466 103.5116 112.5088 110.461 112.3177 111.2604 106.8606 103.5114 110.4615 112.5089 111.2603 112.3176 106.8604 118.367 109.137 132.4925 118.3671 109.1372 132.4922 122.4346 122.4394 115.1162 110.7618 111.4896 113.2146 107.0768 106.8349 107.1411 111.4636 110.7832 113.2177 107.0811 107.1446 106.8288</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">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|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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">12 12 11 11 8 8 8 9 9 9 16 16 16 6 6 9 9 16 16 6 6 6 8 8 8 16 16 16 8 8 8 10 10 10 17 17 17 7 7 10 10 17 17 7 7 7 8 8 8 17 17 17 4 4 4 11 11 11 18 18 18 4 4 7 7 18 18 5 5 6 6 19 19 4 4 5 5 4 4 4 20 20 20 21 21 21 8 8 8 15 15 15 8 8 8 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">11 11 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">2 6 3 7 7 11 18 7 11 18 7 11 18 5 13 5 13 5 13 10 20 21 10 20 21 10 20 21 6 12 19 6 12 19 6 12 19 4 13 4 13 4 13 9 22 23 9 22 23 9 22 23 5 12 19 5 12 19 5 12 19 1 2 1 2 1 2 1 3 1 3 1 3 14 15 14 15 5 22 23 5 22 23 5 22 23 24 25 26 24 25 26 27 28 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">178.0593 -2.526 -178.0582 2.5261 34.1464 -78.4583 156.7332 -71.036 176.3594 51.5509 160.9653 48.3607 -76.4479 -55.4449 124.1357 54.7121 -125.7073 -179.6645 -0.0839 71.1757 -50.3131 -169.6351 -33.8349 -155.3237 85.3543 -161.3803 77.1309 -42.191 -34.1472 78.4577 -156.7342 71.0353 -176.3598 -51.5517 -160.9661 -48.3612 76.4469 55.445 -124.1356 -54.7116 125.7078 179.6627 0.0821 -71.1768 169.6339 50.3118 33.8333 -85.356 155.322 161.3809 42.1916 -77.1305 0.0005 -117.78 121.562 117.7806 0.0 -120.6579 -121.5609 120.6585 0.0006 113.0107 -67.6877 1.4691 -179.2293 -121.2711 58.0305 -113.0114 67.6859 -1.4692 179.228 121.2708 -58.032 -179.1192 -0.3134 0.3245 179.1303 0.001 118.6391 -121.6162 121.6181 -119.7438 0.0009 -118.6367 0.0014 119.7461 114.3451 -126.5269 -5.6291 -64.5418 54.5862 175.484 125.6628 -115.2066 4.7773 -55.4503 63.6802 -176.3359</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">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|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">174</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7021 NPrTT= 35868 LenC2= 6712 LenP2D= 23229.</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= 178 RedAO= T EigKep= 9.45D-04 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 7 out of a maximum of 174</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="81">0.00239 0.00325 0.00642 0.00754 0.00819 0.00971 0.00986 0.01412 0.02177 0.02896 0.02959 0.03068 0.03199 0.03344 0.04218 0.04259 0.04481 0.04935 0.04975 0.05075 0.05076 0.05267 0.05304 0.05528 0.06702 0.06784 0.06876 0.07004 0.07010 0.07365 0.07391 0.07542 0.08343 0.09370 0.10787 0.11000 0.12153 0.15666 0.16000 0.16000 0.16000 0.16007 0.16017 0.16082 0.20589 0.22023 0.23567 0.23829 0.24997 0.24998 0.24999 0.25030 0.25111 0.26164 0.26397 0.26989 0.27154 0.28769 0.29476 0.31862 0.32791 0.32892 0.32893 0.33251 0.33496 0.33506 0.33579 0.33593 0.33828 0.33841 0.33848 0.33918 0.33941 0.33995 0.33996 0.35670 0.39398 0.41526 0.59544 0.95333 1.08419</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.42028378D-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">0.00083366 0.00000096</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000132 0.00000094</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="190">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 R27 R28 R29 R30 R31 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="190">2.73452 2.73449 2.33093 2.33094 2.97538 2.89787 2.95366 2.07601 2.97546 2.89788 2.95378 2.07601 2.95155 2.88208 2.08456 2.88207 2.08453 2.56823 2.98038 2.08826 2.08535 2.08536 2.08826 2.87260 2.87260 2.09281 2.09338 2.08169 2.09341 2.09278 2.08168 1.92058 1.75924 1.85873 1.97393 1.77022 2.06680 2.00459 1.75935 1.85861 1.97391 1.77018 2.06676 2.00469 1.80594 1.95806 1.94544 1.83933 2.00776 1.90453 1.80594 1.95809 1.94527 1.83939 2.00775 1.90462 1.69153 2.29578 2.29587 1.80274 1.95632 1.91923 1.96771 1.93793 1.88008 1.80262 1.91926 1.95638 1.93789 1.96775 1.88010 2.11128 1.91275 2.25905 2.11132 1.91271 2.25906 2.14208 2.14204 1.99903 1.92617 1.93037 1.97126 1.86086 1.88258 1.88851 1.93038 1.92615 1.97123 1.86088 1.88850 1.88260 3.13230 0.00492 -3.13339 -0.00521 0.59336 -1.38064 2.76071 -1.24753 3.06166 0.91983 2.81776 0.84377 -1.29807 -0.96079 2.17570 0.95000 -2.19669 -3.12271 0.01378 1.24562 -0.87734 -2.96817 -0.58736 -2.71031 1.48204 -2.83807 1.32216 -0.76867 -0.59274 1.38133 -2.75999 1.24810 -3.06101 -0.91915 -2.81716 -0.84308 1.29878 0.96057 -2.17593 -0.95012 2.19658 3.12252 -0.01397 -1.24540 2.96848 0.87756 0.58765 -1.48166 2.71061 2.83833 0.76902 -1.32190 -0.00037 -2.05905 2.12553 2.05825 -0.00043 -2.09904 -2.12649 2.09802 -0.00058 1.95061 -1.17521 -0.00265 -3.12847 -2.16777 0.98959 -1.94993 1.17677 0.00337 3.13007 2.16858 -0.98791 -3.13300 -0.00148 0.00183 3.13335 -0.00018 2.05613 -2.11546 2.11509 -2.11179 -0.00020 -2.05653 -0.00022 2.11137 2.09667 -2.13160 -0.01213 -1.03561 1.01931 3.13878 2.12532 -2.10292 0.00587 -1.02559 1.02936 3.13815</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="190">-0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00003 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00002 0.00009 0.00000 0.00009 0.00000 0.00003 -0.00003 0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00003 0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="190">0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00011 -0.00002 0.00010 -0.00002 0.00004 0.00003 0.00005 0.00001 0.00001 0.00005 0.00001 0.00002 0.00002 0.00006 0.00005 0.00005 0.00002 0.00005 -0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00005 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00008 -0.00001 -0.00004 0.00010 0.00001 0.00000 -0.00008 0.00000 -0.00004 0.00011 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00010 0.00020 -0.00003 -0.00018 -0.00001 -0.00001 -0.00009 0.00000 0.00000 -0.00009 -0.00002 -0.00002 -0.00010 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00002 0.00005 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00007 -0.00002 -0.00002 0.00006 -0.00001 0.00000 0.00008 0.00003 0.00001 0.00005 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00004 -0.00006 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00010 0.00003 0.00002 -0.00008 0.00012 0.00012 0.00001 -0.00012 0.00021 -0.00013 0.00019 -0.00013 0.00019 0.00008 -0.00008 0.00009 -0.00007 0.00010 -0.00006 -0.00018 0.00014 -0.00014 0.00017 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00135 0.00134 0.00132 0.00106 0.00105 0.00103 -0.00111 -0.00111 -0.00109 -0.00082 -0.00082 -0.00080</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="190">-0.00008 -0.00007 -0.00004 -0.00004 -0.00015 0.00011 -0.00002 -0.00003 -0.00012 0.00013 -0.00005 -0.00003 0.00009 0.00014 0.00002 0.00014 0.00001 0.00002 -0.00014 0.00003 0.00002 0.00002 0.00003 -0.00006 -0.00006 0.00001 0.00004 0.00002 0.00003 0.00001 0.00002 0.00010 0.00011 0.00017 0.00013 -0.00017 -0.00022 0.00000 0.00026 0.00004 0.00016 -0.00022 -0.00020 -0.00003 -0.00002 0.00001 0.00036 -0.00002 -0.00036 0.00000 -0.00001 0.00026 0.00031 -0.00002 -0.00032 -0.00022 -0.00011 0.00005 0.00005 0.00005 -0.00001 0.00002 0.00000 0.00004 -0.00009 -0.00001 0.00007 -0.00004 0.00009 -0.00002 -0.00008 0.00001 -0.00003 0.00004 -0.00002 -0.00003 0.00002 -0.00004 -0.00004 0.00008 0.00017 -0.00001 0.00001 -0.00001 -0.00008 -0.00010 -0.00001 0.00017 0.00001 -0.00002 -0.00009 -0.00008 0.00065 -0.00103 0.00256 0.00054 0.00032 0.00035 0.00008 0.00042 0.00044 0.00017 0.00019 0.00022 -0.00005 0.00007 -0.00054 0.00024 -0.00038 -0.00005 -0.00066 0.00010 0.00008 0.00019 0.00000 -0.00003 0.00008 0.00041 0.00038 0.00049 0.00043 0.00051 0.00064 0.00030 0.00038 0.00052 0.00041 0.00049 0.00062 -0.00034 0.00027 -0.00040 0.00021 -0.00005 0.00056 0.00017 0.00004 0.00013 0.00039 0.00026 0.00034 -0.00005 -0.00018 -0.00010 -0.00046 -0.00073 -0.00025 -0.00046 -0.00073 -0.00026 -0.00069 -0.00096 -0.00049 0.00106 -0.00080 0.00109 -0.00078 0.00153 -0.00034 0.00005 -0.00220 0.00015 -0.00210 -0.00037 -0.00262 0.00035 0.00034 -0.00046 -0.00047 -0.00023 -0.00011 -0.00017 -0.00022 -0.00009 -0.00015 -0.00030 -0.00018 -0.00024 0.00164 0.00172 0.00160 0.00164 0.00173 0.00161 -0.00089 -0.00081 -0.00078 -0.00089 -0.00082 -0.00079</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="190">-0.00005 -0.00005 -0.00002 -0.00002 -0.00012 0.00012 -0.00001 -0.00001 -0.00009 0.00014 -0.00004 -0.00001 0.00008 0.00024 0.00000 0.00024 0.00000 0.00006 -0.00011 0.00008 0.00003 0.00004 0.00008 -0.00004 -0.00004 0.00002 0.00009 0.00008 0.00009 0.00003 0.00007 0.00009 0.00007 0.00016 0.00014 -0.00016 -0.00021 0.00002 0.00021 0.00004 0.00017 -0.00021 -0.00019 -0.00002 0.00000 0.00002 0.00029 -0.00003 -0.00040 0.00010 0.00001 0.00025 0.00024 -0.00003 -0.00036 -0.00011 -0.00008 0.00004 0.00004 0.00005 -0.00001 0.00000 0.00001 0.00007 -0.00011 0.00000 0.00005 -0.00004 0.00011 -0.00001 -0.00010 0.00000 -0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00004 -0.00004 0.00009 0.00018 -0.00001 0.00004 -0.00002 -0.00007 -0.00012 -0.00002 0.00018 0.00004 -0.00002 -0.00011 -0.00007 0.00055 -0.00084 0.00253 0.00036 0.00031 0.00033 -0.00001 0.00041 0.00044 0.00009 0.00018 0.00020 -0.00015 0.00005 -0.00054 0.00019 -0.00039 -0.00006 -0.00065 0.00009 0.00005 0.00019 0.00002 -0.00002 0.00013 0.00041 0.00037 0.00052 0.00042 0.00050 0.00072 0.00028 0.00036 0.00058 0.00040 0.00049 0.00070 -0.00031 0.00028 -0.00035 0.00024 -0.00003 0.00056 0.00018 0.00003 0.00015 0.00035 0.00020 0.00032 -0.00006 -0.00021 -0.00009 -0.00044 -0.00072 -0.00035 -0.00043 -0.00071 -0.00034 -0.00057 -0.00084 -0.00048 0.00095 -0.00059 0.00095 -0.00059 0.00139 -0.00015 0.00013 -0.00228 0.00024 -0.00217 -0.00027 -0.00268 0.00017 0.00048 -0.00061 -0.00030 -0.00023 -0.00012 -0.00018 -0.00020 -0.00009 -0.00015 -0.00029 -0.00018 -0.00024 0.00298 0.00306 0.00292 0.00270 0.00278 0.00264 -0.00199 -0.00192 -0.00186 -0.00171 -0.00164 -0.00158</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="190">2.73447 2.73445 2.33092 2.33092 2.97526 2.89799 2.95364 2.07600 2.97536 2.89802 2.95374 2.07600 2.95163 2.88232 2.08456 2.88232 2.08453 2.56829 2.98027 2.08834 2.08539 2.08539 2.08834 2.87256 2.87256 2.09284 2.09347 2.08176 2.09350 2.09281 2.08176 1.92067 1.75931 1.85889 1.97407 1.77006 2.06659 2.00460 1.75956 1.85865 1.97409 1.76997 2.06657 2.00468 1.80594 1.95807 1.94572 1.83931 2.00736 1.90462 1.80594 1.95834 1.94551 1.83937 2.00739 1.90451 1.69145 2.29582 2.29591 1.80280 1.95631 1.91923 1.96772 1.93800 1.87997 1.80263 1.91931 1.95634 1.93801 1.96774 1.88000 2.11129 1.91273 2.25908 2.11130 1.91270 2.25907 2.14203 2.14199 1.99912 1.92634 1.93035 1.97130 1.86084 1.88251 1.88839 1.93036 1.92633 1.97127 1.86086 1.88839 1.88252 3.13285 0.00408 -3.13085 -0.00485 0.59367 -1.38030 2.76070 -1.24711 3.06210 0.91992 2.81794 0.84397 -1.29822 -0.96074 2.17516 0.95019 -2.19709 -3.12277 0.01314 1.24571 -0.87729 -2.96797 -0.58733 -2.71033 1.48217 -2.83766 1.32253 -0.76815 -0.59233 1.38183 -2.75928 1.24838 -3.06065 -0.91857 -2.81675 -0.84260 1.29948 0.96026 -2.17565 -0.95046 2.19682 3.12249 -0.01341 -1.24521 2.96851 0.87772 0.58800 -1.48146 2.71093 2.83827 0.76881 -1.32199 -0.00081 -2.05976 2.12518 2.05781 -0.00114 -2.09938 -2.12705 2.09718 -0.00106 1.95156 -1.17580 -0.00169 -3.12905 -2.16638 0.98945 -1.94980 1.17449 0.00361 3.12790 2.16831 -0.99059 -3.13283 -0.00101 0.00122 3.13304 -0.00041 2.05602 -2.11564 2.11489 -2.11188 -0.00035 -2.05682 -0.00040 2.11113 2.09965 -2.12854 -0.00921 -1.03290 1.02209 3.14142 2.12332 -2.10484 0.00401 -1.02731 1.02771 3.13657</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">0.000086 0.000016 0.004833 0.000834</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">-3.614399e-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="31">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 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 9 9 9 10 10 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">11 12 11 12 6 8 9 16 7 8 10 17 7 11 18 12 19 13 10 20 21 22 23 14 15 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.447 1.447 1.2335 1.2335 1.5745 1.5335 1.563 1.0986 1.5745 1.5335 1.5631 1.0986 1.5619 1.5251 1.1031 1.5251 1.1031 1.359 1.5771 1.1051 1.1035 1.1035 1.1051 1.5201 1.5201 1.1075 1.1078 1.1016 1.1078 1.1075 1.1016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">11 6 6 6 8 8 9 7 7 7 8 8 10 4 4 4 7 7 11 5 5 5 6 6 12 4 4 5 4 4 4 10 10 20 5 5 5 9 9 22 1 1 2 1 1 3 8 8 14 13 13 13 24 24 25 13 13 13 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">12 8 9 16 9 16 16 8 10 17 10 17 17 7 11 18 11 18 18 6 12 19 12 19 19 5 13 13 10 20 21 20 21 21 9 22 23 22 23 23 2 6 6 3 7 7 14 15 15 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">110.041 100.7972 106.4976 113.0978 101.4263 118.4192 114.8543 100.8034 106.4906 113.0969 101.4236 118.4165 114.8605 103.4728 112.1883 111.4653 105.386 115.0359 109.1214 103.4726 112.1901 111.4559 105.3896 115.0354 109.1268 96.9173 131.5385 131.5435 103.2896 112.0887 109.9636 112.7414 111.0353 107.7209 103.2826 109.9658 112.0923 111.0331 112.7435 107.722 120.9676 109.5922 129.4341 120.9695 109.5904 129.4347 122.7319 122.7296 114.5362 110.3611 110.6019 112.9449 106.6192 107.8639 108.2038 110.6029 110.3605 112.9432 106.6207 108.2031 107.8648</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-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|-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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">12 12 11 11 8 8 8 9 9 9 16 16 16 6 6 9 9 16 16 6 6 6 8 8 8 16 16 16 8 8 8 10 10 10 17 17 17 7 7 10 10 17 17 7 7 7 8 8 8 17 17 17 4 4 4 11 11 11 18 18 18 4 4 7 7 18 18 5 5 6 6 19 19 4 4 5 5 4 4 4 20 20 20 21 21 21 8 8 8 15 15 15 8 8 8 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">11 11 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">2 6 3 7 7 11 18 7 11 18 7 11 18 5 13 5 13 5 13 10 20 21 10 20 21 10 20 21 6 12 19 6 12 19 6 12 19 4 13 4 13 4 13 9 22 23 9 22 23 9 22 23 5 12 19 5 12 19 5 12 19 1 2 1 2 1 2 1 3 1 3 1 3 14 15 14 15 5 22 23 5 22 23 5 22 23 24 25 26 24 25 26 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">179.4677 0.2817 -179.5298 -0.2983 33.9969 -79.1046 158.1772 -71.4781 175.4204 52.7022 161.4459 48.3444 -74.3738 -55.0493 124.6585 54.431 -125.8612 -178.9182 0.7897 71.3687 -50.2678 -170.0635 -33.6531 -155.2896 84.9147 -162.6092 75.7543 -44.0414 -33.9618 79.1445 -158.136 71.5107 -175.3831 -52.6635 -161.4112 -48.305 74.4146 55.0364 -124.6714 -54.4376 125.8546 178.9073 -0.8005 -71.3559 170.0816 50.2807 33.6696 -84.8929 155.3063 162.6242 44.0618 -75.7391 -0.0213 -117.9747 121.784 117.9288 -0.0246 -120.266 -121.8387 120.2079 -0.0335 111.7617 -67.3345 -0.1517 -179.2479 -124.2043 56.6995 -111.7227 67.4241 0.1932 179.34 124.2503 -56.6029 -179.5077 -0.085 0.1047 179.5275 -0.0102 117.8078 -121.2069 121.1855 -120.9965 -0.0113 -117.8305 -0.0126 120.9727 120.1303 -122.1319 -0.6952 -59.3359 58.4019 179.8386 121.7718 -120.4884 0.3366 -58.762 58.9778</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-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|-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="-2.106951"
                                 y3="-0.944484"
                                 z3="0.006978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.940159"
                                 y3="-0.768709"
                                 z3="-2.226333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.9336"
                                 y3="-0.752268"
                                 z3="2.238427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.6403"
                                 y3="0.833404"
                                 z3="-1.144626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.643642"
                                 y3="0.841829"
                                 z3="1.137395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.87657"
                                 y3="0.949834"
                                 z3="-0.782838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.874281"
                                 y3="0.955591"
                                 z3="0.779194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.13851"
                                 y3="-0.043267"
                                 z3="-0.001092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.306275"
                                 y3="2.193559"
                                 z3="-0.787055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.308537"
                                 y3="2.199308"
                                 z3="0.767844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.65599"
                                 y3="-0.292335"
                                 z3="-1.170128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.652551"
                                 y3="-0.283686"
                                 z3="1.177909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.787283"
                                 y3="-1.209105"
                                 z3="0.002276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.167703"
                                 y3="-1.912044"
                                 z3="1.266975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.164282"
                                 y3="-1.92136"
                                 z3="-1.258219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.825357"
                                 y3="0.487063"
                                 z3="-2.169141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.831667"
                                 y3="0.503062"
                                 z3="2.163894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.341557"
                                 y3="1.850784"
                                 z3="-1.227892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.33798"
                                 y3="1.859797"
                                 z3="1.218957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.762786"
                                 y3="3.051074"
                                 z3="-1.206588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.331388"
                                 y3="2.237678"
                                 z3="-1.188192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.334811"
                                 y3="2.246406"
                                 z3="1.165657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.766247"
                                 y3="3.0599"
                                 z3="1.182602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.623335"
                                 y3="-2.864142"
                                 z3="1.363203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.239973"
                                 y3="-2.149941"
                                 z3="1.288277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.947999"
                                 y3="-1.327584"
                                 z3="2.169751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.239329"
                                 y3="-2.145665"
                                 z3="-1.287053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.631386"
                                 y3="-2.88132"
                                 z3="-1.338818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.92853"
                                 y3="-1.349879"
                                 z3="-2.165266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H14O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O3/c1-5(2)8-6-3-4-7(8)10-9(6)11(13)15-12(10)14/h6-7,9-10H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,13,4,5,8,6,7,11,12,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:5.3,8.3,11.3,12.3,13.1,14.1/rA:29OO1O1CCCCC3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s1s2s6;s1s3s7;s8;s13;s13;s4;s5;s6;s7;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.246418 0.000000 2.246411 4.464795 0.000000 3.469073 3.224225 4.537000 0.000000 3.469080 4.537017 3.224220 2.282039 0.000000 2.392924 2.483604 3.625259 1.563759 2.451531 0.000000 2.392922 3.625258 2.483606 2.451524 1.563758 1.562044 0.000000 3.368275 3.867320 3.867297 1.524610 1.524612 2.378639 2.378632 0.000000 4.704032 4.624488 5.322427 1.556085 2.443310 2.512306 2.956438 2.376820 0.000000 4.704031 5.322429 4.624486 2.443312 1.556086 2.956432 2.512301 2.376829 1.554911 0.000000 1.419240 1.193002 3.450631 2.557516 3.449536 1.516731 2.442999 3.039393 3.886056 4.330409 0.000000 1.419230 3.450627 1.193003 3.449525 2.557524 2.443000 1.516735 3.039386 4.330413 3.886059 2.348055 0.000000 3.903217 4.365143 4.365094 2.608217 2.608206 3.517604 3.517589 1.334202 3.525980 3.525985 3.751150 3.751129 0.000000 4.560310 5.512254 4.371440 3.960589 3.150138 4.653996 4.208910 2.481846 4.670875 4.229718 4.814931 4.153772 1.496097 0.000000 4.560531 4.371760 5.512345 3.150262 3.960622 4.209100 4.654113 2.481896 4.229743 4.670882 4.154029 4.815071 1.496089 2.525214 0.000000 3.922149 3.037814 5.345507 1.097191 3.330474 2.243334 3.435254 2.253830 2.248015 3.433821 2.786139 4.235189 2.918448 4.400511 2.902241 0.000000 3.922136 5.345513 3.037780 3.330473 1.097186 3.435245 2.243309 2.253839 3.433822 2.248024 4.235186 2.786122 2.918443 2.902101 4.400516 4.333069 0.000000 3.150279 2.866523 4.375130 2.229294 3.248629 1.107247 2.246800 3.353088 2.706076 3.335780 2.166833 3.231185 4.545973 5.718229 5.149844 2.727856 4.247761 0.000000 3.150270 4.375121 2.866525 3.248630 2.229291 2.246801 1.107247 3.353084 3.335801 2.706071 3.231181 2.166832 4.545959 5.149651 5.718338 4.247780 2.727820 2.446868 0.000000 5.066815 4.789210 5.796899 2.221914 3.223231 2.698567 3.318790 3.342056 1.098508 2.218498 4.126765 4.758183 4.545335 5.720563 5.166426 2.739448 4.225785 2.422686 3.422810 0.000000 5.590478 5.325619 6.234711 2.198559 3.194563 3.480495 3.973747 2.834585 1.101687 2.207662 4.722338 5.275176 3.686947 4.824399 4.162983 2.508992 4.061347 3.693479 4.404705 1.767049 0.000000 5.590489 6.234732 5.325619 3.194581 2.198565 3.973751 3.480493 2.834615 2.207660 1.101686 5.275186 4.722348 3.686977 4.163039 4.824368 4.061357 2.509017 4.404688 3.693467 2.957414 2.353868 0.000000 5.066799 5.796871 4.789213 3.223218 2.221917 3.318762 2.698553 3.342059 2.218496 1.098509 4.758156 4.126763 4.545337 5.166374 5.720582 4.225774 2.739459 3.422759 2.422672 2.389209 2.957428 1.767046 0.000000 4.409021 5.474861 4.228217 4.574649 3.839923 5.039983 4.601034 3.170756 5.504950 5.108040 4.877082 4.174268 2.148988 1.100948 2.837836 4.934045 3.550480 6.142873 5.577257 6.506470 5.748002 5.163615 5.988446 0.000000 5.628894 6.410464 5.442622 4.645176 3.964138 5.553742 5.179824 3.242945 5.187695 4.787198 5.784886 5.237545 2.156219 1.098550 2.773806 4.973721 3.688505 6.582349 6.086087 6.277847 5.119534 4.490236 5.768269 1.768959 0.000000 4.611613 5.895394 3.924604 4.167138 2.733763 4.677885 3.887390 2.649019 4.642516 3.848795 5.021481 3.877813 2.176652 1.097665 3.485732 4.835210 2.144177 5.697998 4.675582 5.654825 4.912623 3.732457 4.649841 1.765485 1.767050 0.000000 5.630281 5.441080 6.413249 3.956019 4.641192 5.174647 5.550581 3.238397 4.776564 5.179706 5.235709 5.785628 2.155911 2.779572 1.098576 3.679211 4.972085 6.079443 6.578417 5.757242 4.477480 5.111186 6.270027 3.186142 2.575334 3.779720 0.000000 4.420143 4.243435 5.480754 3.849563 4.579204 4.612667 5.048389 3.176001 5.115128 5.509541 4.187856 4.885270 2.149218 2.831482 1.100908 3.561618 4.935847 5.589589 6.151222 5.997103 5.168833 5.749850 6.511845 2.702088 3.166085 3.850246 1.768996 0.000000 4.600880 3.912575 5.887758 2.732758 4.166784 3.881800 4.673413 2.648587 3.852612 4.645886 3.867490 5.013754 2.176696 3.486189 1.097681 2.142746 4.835093 4.670801 5.694302 4.652570 3.739991 4.918676 5.657320 3.851783 3.779807 4.335118 1.767124 1.765396 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7368588 0.5810227 0.5590015</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.94526 -9.94519 -9.92978 -9.92977 -9.91907 -9.91104 -9.91097 -9.90843 -9.89233 -9.89232 -1.05843 -1.01719 -0.96525 -0.83658 -0.74603 -0.72310 -0.69794 -0.64748 -0.63557 -0.62264 -0.57544 -0.57158 -0.51987 -0.51470 -0.49493 -0.46906 -0.43619 -0.43364 -0.42027 -0.41200 -0.39740 -0.39711 -0.39026 -0.38938 -0.37626 -0.37398 -0.35974 -0.34799 -0.34578 -0.33372 -0.32197 -0.32080 -0.31524 -0.31393 -0.29975 -0.28729 -0.27937 -0.26288 -0.23267 -0.21902</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.07149 -0.05157 -0.01977 0.06265 0.07713 0.07789 0.08698 0.08875 0.09627 0.09743 0.10524 0.11188 0.11557 0.12978 0.13116 0.13921 0.14860 0.15561 0.16391 0.16601 0.17635 0.18672 0.19467 0.20113 0.20292 0.20935 0.21184 0.22527 0.23231 0.23985 0.24100 0.25516 0.26275 0.27572 0.28722 0.28937 0.29158 0.30505 0.31915 0.32532 0.32593 0.33998 0.34731 0.36081 0.37045 0.38388 0.39275 0.39708 0.40145 0.40975 0.42629 0.43368 0.44031 0.45618 0.47597 0.48817 0.49963 0.51311 0.51450 0.52176 0.52299 0.53934 0.55413 0.57313 0.60090 0.60973 0.65002 0.65928 0.69890 0.70764 0.72588 0.75779 0.76617 0.80202 0.81657 0.84076 0.84294 0.85823 0.86934 0.89232 0.91989 0.92172 0.94206 0.96591 0.99087 0.99507 1.04181 1.05972 1.07137 1.08490 1.08598 1.11672 1.12063 1.12527 1.13844 1.16374 1.19982 1.21371 1.21686 1.25112 1.25585 1.33604 1.34308 1.47816 1.55345 1.63912 1.69777 1.71430 22.34015 22.44984 22.46285 22.54517 22.58454 22.61502 22.61515 22.63996 22.65221 22.66556 22.70579 22.81498 41.48769 41.52629 41.53238</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="178">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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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>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  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="178">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="178">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.2941 3.8261 -0.0198</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7514</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.7325 -84.1830 -97.3284</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.5849 0.0329 -0.0331</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.3179 7.2316 -5.9138 -10.5849 0.0329 -0.0331</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-8.0656 5.7489 -0.3739 -0.8843 15.3001 -0.0373 20.1034 14.5936 0.0646 0.0801</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1470.2804 -1065.8113 -982.1902 -30.5678 0.2296 -2.4151 0.1735 0.8090 0.2492 -426.9023 -441.3695 -337.3425 -0.0419 -0.0314 -22.0085</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>
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                                 y3="-0.960351"
                                 z3="0.007825">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.949123"
                                 y3="-0.699726"
                                 z3="-2.305505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-1.943994"
                                 y3="-0.679986"
                                 z3="2.318451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.637706"
                                 y3="0.839054"
                                 z3="-1.15142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.641214"
                                 y3="0.847608"
                                 z3="1.144127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.887337"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.798318">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
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                           </atom>
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.189654"
                                 y3="-1.950126"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-1.959294"
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-1.336361"
                                 y3="1.870365"
                                 z3="1.243056">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a20"
                                 x3="0.743797"
                                 y3="3.063032"
                                 z3="-1.227758">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a21"
                                 x3="2.328585"
                                 y3="2.245273"
                                 z3="-1.196254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="2.332531"
                                 y3="2.253855"
                                 z3="1.17304">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="0.747998"
                                 y3="3.072164"
                                 z3="1.20378">
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                                 id="a24"
                                 x3="1.717787"
                                 y3="-2.951155"
                                 z3="1.325092">
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                           </atom>
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                                 id="a25"
                                 x3="3.284677"
                                 y3="-2.114384"
                                 z3="1.316188">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="1.896533"
                                 y3="-1.399929"
                                 z3="2.191223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="3.28173"
                                 y3="-2.118083"
                                 z3="-1.312569">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="1.719243"
                                 y3="-2.963094"
                                 z3="-1.304983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.884773"
                                 y3="-1.418632"
                                 z3="-2.185699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H14O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O3/c1-5(2)8-6-3-4-7(8)10-9(6)11(13)15-12(10)14/h6-7,9-10H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,13,4,5,8,6,7,11,12,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:5.3,8.3,11.3,12.3,13.1,14.1/rA:29OO1O1CCCCC3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s1s2s6;s1s3s7;s8;s13;s13;s4;s5;s6;s7;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.335005 0.000000 2.335018 4.624001 0.000000 3.499085 3.223576 4.583958 0.000000 3.498745 4.583017 3.224265 2.295566 0.000000 2.428998 2.497468 3.668757 1.574503 2.462645 0.000000 2.428957 3.668696 2.497472 2.462618 1.574544 1.561894 0.000000 3.392336 3.906117 3.907775 1.533487 1.533494 2.394841 2.394986 0.000000 4.740050 4.614648 5.346946 1.563007 2.462394 2.513912 2.963441 2.396714 0.000000 4.740017 5.346731 4.614857 2.462459 1.563073 2.963792 2.513884 2.396726 1.577150 0.000000 1.447044 1.233477 3.533603 2.572705 3.472859 1.525130 2.455518 3.066230 3.897444 4.350870 0.000000 1.447031 3.533583 1.233480 3.473331 2.572763 2.455573 1.525126 3.066884 4.350830 3.897434 2.371281 0.000000 3.934699 4.430345 4.432834 2.638675 2.638733 3.559126 3.559379 1.359049 3.569223 3.569217 3.800985 3.801939 0.000000 4.611704 5.618759 4.446621 4.014292 3.200667 4.718916 4.275069 2.528216 4.736153 4.289242 4.891230 4.227168 1.520114 0.000000 4.612267 4.444013 5.621632 3.200508 4.014308 4.274799 4.719210 2.528190 4.289039 4.735962 4.226472 4.892530 1.520117 2.557473 0.000000 3.941213 3.004791 5.403318 1.098579 3.348781 2.245679 3.442726 2.271998 2.256832 3.459627 2.789680 4.257048 2.958010 4.463389 2.961807 0.000000 3.940475 5.402010 3.005432 3.348763 1.098575 3.442656 2.245702 2.271972 3.459647 2.256964 4.256286 2.789473 2.958059 2.961989 4.463427 4.359448 0.000000 3.188598 2.834131 4.423534 2.228684 3.270599 1.103099 2.261543 3.365458 2.702133 3.352493 2.155236 3.249869 4.579620 5.780176 5.198744 2.705574 4.266273 0.000000 3.188902 4.424153 2.833723 3.270178 2.228592 2.261527 1.103087 3.365379 3.351502 2.701603 3.250201 2.155293 4.579748 5.199090 5.780263 4.265921 2.705720 2.495512 0.000000 5.096542 4.750968 5.814637 2.227815 3.247224 2.689854 3.321308 3.363513 1.105061 2.248563 4.121420 4.769607 4.590393 5.790185 5.225517 2.737675 4.253790 2.406780 3.443027 0.000000 5.622057 5.310578 6.258213 2.199666 3.205943 3.483813 3.979558 2.844700 1.103521 2.225888 4.734855 5.295151 3.717247 4.875187 4.207708 2.519986 4.084260 3.689870 4.418441 1.783613 0.000000 5.621899 6.257513 5.311126 3.205809 2.199754 3.979765 3.483852 2.844529 2.225863 1.103524 5.294936 4.734925 3.717020 4.207846 4.874653 4.083966 2.520284 4.419338 3.689543 2.990430 2.369313 0.000000 5.096677 5.815212 4.750573 3.247447 2.227917 3.322003 2.689944 3.363605 2.248587 1.105058 4.770094 4.121289 4.590443 5.225711 5.790089 4.253941 2.737767 3.444494 2.406328 2.431559 2.990346 1.783625 0.000000 4.528390 5.629956 4.421947 4.654608 3.952513 5.158765 4.743853 3.247744 5.596619 5.212491 5.007246 4.340544 2.169959 1.107469 2.821457 5.003326 3.681896 6.256760 5.708030 6.605766 5.808022 5.243393 6.102097 0.000000 5.689081 6.520014 5.513713 4.671011 3.973776 5.597389 5.218427 3.261595 5.206887 4.792671 5.861263 5.304553 2.173239 1.107771 2.818224 5.021744 3.710959 6.617341 6.102259 6.303441 5.121824 4.473096 5.774743 1.776348 0.000000 4.601726 5.958181 3.909495 4.215561 2.779147 4.713359 3.921906 2.687533 4.725007 3.927147 5.048669 3.888153 2.197690 1.101581 3.522431 4.891191 2.200652 5.741676 4.695258 5.739012 4.994914 3.817975 4.721631 1.785619 1.789714 0.000000 5.689808 5.509944 6.523850 3.970075 4.669368 5.215753 5.596156 3.259656 4.788038 5.203384 5.302704 5.862556 2.173264 2.820973 1.107784 3.706658 5.021200 6.098949 6.615566 5.769944 4.467761 5.117917 6.300038 3.177606 2.628761 3.835502 0.000000 4.533593 4.425018 5.635704 3.955961 4.656364 4.748036 5.162460 3.249676 5.214842 5.598090 4.345118 5.012111 2.169942 2.818709 1.107454 3.685915 5.004058 5.712276 6.260315 6.105051 5.245017 5.808036 6.607688 2.630103 3.168822 3.833846 1.776364 0.000000 4.598089 3.902555 5.957551 2.778858 4.215450 3.919568 4.711829 2.687434 3.928696 4.726281 3.883651 5.046731 2.197671 3.522415 1.101579 2.200287 4.891090 4.693119 5.740171 4.722795 3.821016 4.996876 5.740041 3.834340 3.834972 4.376977 1.789714 1.785615 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7154397 0.5664124 0.5505034</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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7021 NPrTT= 35868 LenC2= 6690 LenP2D= 23129.</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= 178 RedAO= T EigKep= 1.03D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29.</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">-690.078480664952</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.949627727892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.128852937060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.315561657456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.365933929564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.312072989028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003488668428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.383945702181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071872713153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.449907522258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065961820076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.451054913559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001147391302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.451139805807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084892247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.451164889105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025083298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.451166862051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001972946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.451358340509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191478458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.451358814886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000474377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.451358732510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000082376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.451358840546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.451358849508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.451358849848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.451358849880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.451358849866</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">-690.451358850</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">6.879139769189e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.713345397769e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.283644226486e+03</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=129889722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115796 IEndB=      115796 NGot=   939524096 MDV=   812501955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501955 LenY=   812469830</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=  15931 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">1.68941637e+00 1.50530626e+00 -7.79061593e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005341083 -0.011288098 0.000047183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010184512 -0.020053974 -0.068094654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009985938 -0.019549020 0.068270338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002490989 0.000079168 -0.005147865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002508521 0.000110689 0.005144766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000992488 0.007827476 -0.001374875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001007632 0.007836933 0.001307321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010795496 0.018568934 -0.000060326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001997958 0.001962077 -0.007113940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002024399 0.002054487 0.007101966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007376830 0.021365760 0.046393765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007231607 0.021013225 -0.046565243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007229289 -0.010855275 0.000002957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000633885 -0.003347460 0.011136252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000541035 -0.003432695 -0.011115313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001007446 0.000421868 -0.001243649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001007646 0.000413962 0.001241635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000690509 -0.003225330 -0.000952117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000703542 -0.003215777 0.000968793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003027649 0.002770774 -0.002431053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001255131 -0.001268784 -0.000700868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001260946 -0.001258479 0.000705301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003018177 0.002792506 0.002420173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001046327 -0.004711966 -0.000365738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005358363 -0.002154769 -0.001105483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001141185 0.002001558 0.002047690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005404034 -0.002107564 0.001057226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000990612 -0.004719242 0.000462411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001161088 0.001969017 -0.002036651</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068270338</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014059642</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">-690.461296324092</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461434258177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137934085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461432372004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001886173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461607027328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174655324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461607347821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000320493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461607228590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000119232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461607548989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000320399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461607573835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461607576574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461607576746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461607576741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461607576757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-690.461607577</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">6.871444606140e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.689241425823e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.272086560776e+03</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=129889722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115796 IEndB=      115796 NGot=   939524096 MDV=   812501955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501955 LenY=   812469830</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=  15931 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="178">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">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 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 V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-18.829553 -18.786964 -18.786960 -10.049320 -10.049302 -9.948044 -9.947976 -9.933306 -9.933287 -9.925537 -9.914914 -9.914856 -9.913896 -9.896671 -9.896652 -1.038982 -0.994888 -0.953898 -0.832170 -0.739468 -0.719346 -0.697027 -0.644877 -0.632151 -0.621128 -0.570037 -0.568647 -0.518111 -0.514774 -0.495164 -0.463372 -0.432672 -0.430959 -0.421825 -0.407347 -0.393814 -0.390985 -0.387363 -0.386678 -0.375432 -0.372190 -0.359787 -0.346393 -0.345133 -0.333178 -0.323788 -0.321400 -0.316981 -0.314058 -0.298966 -0.287218 -0.280597 -0.259944 -0.236097 -0.217542 -0.083953 -0.063493 -0.024908 0.051003 0.070628 0.075247 0.082604 0.085556 0.093611 0.094398 0.102923 0.103821 0.111392 0.126701 0.128814 0.129852 0.146585 0.151195 0.160842 0.161362 0.167495 0.182238 0.191122 0.194286 0.194331 0.204928 0.210700 0.220711 0.225064 0.233671 0.238625 0.248343 0.260058 0.275499 0.281637 0.284516 0.287235 0.298922 0.310891 0.319223 0.322341 0.334372 0.339707 0.353633 0.365338 0.378088 0.389236 0.389565 0.399840 0.400494 0.417891 0.421570 0.439552 0.453133 0.472956 0.473135 0.487439 0.493103 0.503511 0.505544 0.512144 0.521916 0.523143 0.550486 0.591473 0.601993 0.636459 0.659008 0.691714 0.703225 0.715976 0.749325 0.771086 0.794647 0.815899 0.831942 0.837629 0.855105 0.858823 0.884836 0.887661 0.911708 0.939551 0.965802 0.986959 0.994063 1.034263 1.058608 1.064122 1.081138 1.082184 1.110572 1.118093 1.125846 1.139105 1.148435 1.195905 1.199653 1.207963 1.246749 1.247373 1.327019 1.336104 1.471119 1.548817 1.635570 1.697078 1.699828 22.329576 22.445170 22.447830 22.544916 22.580680 22.602126 22.608896 22.632990 22.646378 22.659267 22.699149 22.791081 41.477964 41.520890 41.523714</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-19T15:45:30.000+01:00</scalar>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.190937 -0.132693 -0.132691 -0.355402 -0.355254 -0.265320 -0.265440 0.346350 -0.473843 -0.473787 0.142472 0.142472 0.144868 -0.788935 -0.789088 0.286999 0.287020 0.278824 0.278823 0.214584 0.245635 0.245624 0.214578 0.238397 0.225036 0.234127 0.225383 0.237900 0.234297</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               size="178">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">1.13253 0.85909 0.96682 0.89018 1.19650 1.19347 0.99493 0.43087 0.38798 0.14560 1.13256 0.85909 0.98379 0.84686 1.07417 1.19799 1.09751 0.36093 0.37296 0.23821 1.13256 0.85909 0.98379 0.84686 1.07448 1.19910 1.09608 0.36116 0.37431 0.23662 1.17435 0.81398 0.72256 0.65076 0.81380 0.87014 0.92527 0.06215 0.10302 0.21442 1.17435 0.81398 0.72255 0.65078 0.81379 0.86984 0.92554 0.06237 0.10163 0.21562 1.17431 0.81403 0.72522 0.60623 0.87751 0.89088 0.86714 0.09218 0.15244 0.05718 1.17431 0.81403 0.72522 0.60622 0.87748 0.89149 0.86657 0.09198 0.15413 0.05566 1.17441 0.81386 0.74067 0.39384 0.83554 0.89103 0.84482 0.15254 -0.05094 -0.14010 1.17433 0.81420 0.72357 0.64265 0.92114 0.86803 0.85472 0.22870 0.12324 0.11378 1.17433 0.81420 0.72358 0.64264 0.92120 0.86838 0.85428 0.22893 0.12362 0.11325 1.17469 0.81383 0.80727 0.28788 0.76224 0.83633 0.81993 0.15640 0.14229 0.03551 1.17469 0.81383 0.80726 0.28785 0.76216 0.83531 0.82104 0.15647 0.14260 0.03520 1.17445 0.81391 0.74607 0.48819 0.78965 0.87490 0.88273 0.16213 0.04865 -0.11052 1.17421 0.81429 0.72387 0.72505 0.91925 0.91868 0.88907 0.21286 0.22997 0.16947 1.17421 0.81429 0.72387 0.72506 0.91933 0.91830 0.88937 0.21320 0.22917 0.16994 0.51635 0.19857 0.51635 0.19856 0.51097 0.20921 0.51097 0.20923 0.51555 0.27188 0.51466 0.24197 0.51466 0.24196 0.51555 0.27187 0.50661 0.25955 0.50759 0.26980 0.51315 0.25313 0.50758 0.26967 0.50663 0.25974 0.51314 0.25304</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.197957 -0.164060 -0.164056 -0.350447 -0.350463 -0.257124 -0.257079 0.344332 -0.464371 -0.464421 0.163632 0.163594 0.129830 -0.776709 -0.776740 0.285085 0.285085 0.279821 0.279800 0.212566 0.243368 0.243379 0.212576 0.233831 0.222612 0.233727 0.222748 0.233624 0.233818</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">1.72169316e+00 1.47470220e+00 -8.75825753e-03</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">4.3761 3.7483 -0.0223</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7620</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.9745 -83.8979 -98.2600</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.4824 0.0429 -0.0440</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.2637 7.8129 -6.5492 -10.4824 0.0429 -0.0440</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.2975 2.6142 -0.4499 -0.3748 13.6333 -0.0753 22.6136 13.9950 0.0678 0.0938</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1496.8431 -1081.0371 -1025.4297 -18.1025 0.4783 6.4849 0.0408 1.0281 -0.0050 -432.8849 -456.8886 -344.7984 -0.1340 0.0132 -17.1340</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">-690.4616076</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.877E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.835E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.9395309,5.8086717,-4.8691407,-7.7934308,0.0318744,-0.0326764</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H14O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.7216932 1.4747022 -0.0087583</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="-2.13030537"
                        y3="-0.96035072"
                        z3="0.00782507">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001988 0.000010180 -0.000000589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006533 -0.000016079 -0.000008677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000042843 -0.000038989 0.000005716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000128663 0.000064058 -0.000021763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000133519 0.000065530 0.000014947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000138593 0.000042839 -0.000081556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000170396 0.000033806 0.000081853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000122539 -0.000001008 -0.000001194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000014709 -0.000047220 0.000074745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000019750 -0.000048511 -0.000071247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000050849 -0.000071651 0.000025176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000147462 -0.000010127 -0.000025207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000023223 -0.000058989 -0.000001515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000035273 0.000020824 -0.000053098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000043598 0.000018596 0.000052362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000022089 -0.000015182 0.000009374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000022614 -0.000014023 -0.000008443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000034996 0.000007832 0.000043899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000040546 0.000000530 -0.000040414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000013752 0.000025240 -0.000016417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005479 0.000008704 -0.000013042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005219 0.000009884 0.000014791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000015034 0.000024645 0.000016851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007432 -0.000020163 0.000011589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000031008 0.000010049 0.000009942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012808 0.000005611 0.000030000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000030041 0.000004057 -0.000005349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002705 -0.000018930 -0.000014108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006682 0.000008484 -0.000028626</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.94912314"
                        y3="-0.69972558"
                        z3="-2.30550484"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.94399386"
                        y3="-0.67998649"
                        z3="2.31845148"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.63770616"
                        y3="0.83905397"
                        z3="-1.15142042"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.64121434"
                        y3="0.84760757"
                        z3="1.14412654"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.88733667"
                        y3="0.97097402"
                        z3="-0.78277132"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.88494496"
                        y3="0.97718127"
                        z3="0.77910806"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.13595996"
                        y3="-0.04417701"
                        z3="-0.00110355"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.29991176"
                        y3="2.21010936"
                        z3="-0.79831772"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.30252108"
                        y3="2.21597224"
                        z3="0.77881893"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.68532948"
                        y3="-0.26612562"
                        z3="-1.18128548"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.6822135"
                        y3="-0.25633489"
                        z3="1.18997368"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.79494811"
                        y3="-1.23276329"
                        z3="0.00225533"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.18965445"
                        y3="-1.95012645"
                        z3="1.28301432"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.18604875"
                        y3="-1.95929405"
                        z3="-1.27443929"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.80393525"
                        y3="0.49788606"
                        z3="-2.18236525"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.81046162"
                        y3="0.51399809"
                        z3="2.17704846"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.34070583"
                        y3="1.86018916"
                        z3="-1.2524317"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.3363608"
                        y3="1.87036541"
                        z3="1.24305615"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.74379665"
                        y3="3.06303198"
                        z3="-1.22775821"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.32858479"
                        y3="2.24527266"
                        z3="-1.19625431"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.33253056"
                        y3="2.25385538"
                        z3="1.17303987"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.74799765"
                        y3="3.07216423"
                        z3="1.20377976"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.71778719"
                        y3="-2.95115529"
                        z3="1.32509213"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.28467736"
                        y3="-2.11438368"
                        z3="1.31618813"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.89653314"
                        y3="-1.39992936"
                        z3="2.19122292"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.2817303"
                        y3="-2.11808334"
                        z3="-1.31256888"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.71924252"
                        y3="-2.96309363"
                        z3="-1.30498334"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.88477298"
                        y3="-1.41863199"
                        z3="-2.18569851"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14O3/c1-5(2)8-6-3-4-7(8)10-9(6)11(13)15-12(10)14/h6-7,9-10H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,13,4,5,8,6,7,11,12,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:5.3,8.3,11.3,12.3,13.1,14.1/rA:29OO1O1CCCCC3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s1s2s6;s1s3s7;s8;s13;s13;s4;s5;s6;s7;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000233463</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Dec-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H14O3)]</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">#pfreq=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="-2.1303"
                        y3="-0.96035"
                        z3="0.00783"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.94912"
                        y3="-0.69973"
                        z3="-2.30551"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.94399"
                        y3="-0.67999"
                        z3="2.31845"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.63771"
                        y3="0.83905"
                        z3="-1.15142"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.64121"
                        y3="0.84761"
                        z3="1.14413"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.88734"
                        y3="0.97097"
                        z3="-0.78277"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.88495"
                        y3="0.97718"
                        z3="0.77911"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.13596"
                        y3="-0.04418"
                        z3="-0.0011"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.29991"
                        y3="2.21011"
                        z3="-0.79832"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.30252"
                        y3="2.21597"
                        z3="0.77882"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.68533"
                        y3="-0.26613"
                        z3="-1.18129"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.68221"
                        y3="-0.25634"
                        z3="1.18997"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.79495"
                        y3="-1.23276"
                        z3="0.00226"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.18965"
                        y3="-1.95013"
                        z3="1.28301"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.18605"
                        y3="-1.95929"
                        z3="-1.27444"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.80394"
                        y3="0.49789"
                        z3="-2.18236"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.81046"
                        y3="0.5140"
                        z3="2.17705"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.34071"
                        y3="1.86019"
                        z3="-1.25243"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.33636"
                        y3="1.87037"
                        z3="1.24306"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.7438"
                        y3="3.06303"
                        z3="-1.22776"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.32859"
                        y3="2.24527"
                        z3="-1.19625"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.33253"
                        y3="2.25386"
                        z3="1.17304"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.7480"
                        y3="3.07216"
                        z3="1.20378"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.71779"
                        y3="-2.95116"
                        z3="1.32509"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.28468"
                        y3="-2.11438"
                        z3="1.31619"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.89653"
                        y3="-1.39993"
                        z3="2.19122"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.28173"
                        y3="-2.11808"
                        z3="-1.31257"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.71924"
                        y3="-2.96309"
                        z3="-1.30498"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.88477"
                        y3="-1.41863"
                        z3="-2.1857"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C12H14O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</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/C12H14O3/c1-5(2)8-6-3-4-7(8)10-9(6)11(13)15-12(10)14/h6-7,9-10H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,13,4,5,8,6,7,11,12,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:5.3,8.3,11.3,12.3,13.1,14.1/rA:29OO1O1CCCCC3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s1s2s6;s1s3s7;s8;s13;s13;s4;s5;s6;s7;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/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-1583.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=000233463-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">000233463</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 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="29">15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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="29">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 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">0.000292 0.000071 0.023074 0.006543</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">-3.057169e-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">1039.5488607248</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="-2.130305"
                                 y3="-0.960351"
                                 z3="0.007825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.949123"
                                 y3="-0.699726"
                                 z3="-2.305505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.943994"
                                 y3="-0.679986"
                                 z3="2.318451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.637706"
                                 y3="0.839054"
                                 z3="-1.15142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.641214"
                                 y3="0.847608"
                                 z3="1.144127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.887337"
                                 y3="0.970974"
                                 z3="-0.782771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.884945"
                                 y3="0.977181"
                                 z3="0.779108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.13596"
                                 y3="-0.044177"
                                 z3="-0.001104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.299912"
                                 y3="2.210109"
                                 z3="-0.798318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.302521"
                                 y3="2.215972"
                                 z3="0.778819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.685329"
                                 y3="-0.266126"
                                 z3="-1.181285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.682213"
                                 y3="-0.256335"
                                 z3="1.189974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.794948"
                                 y3="-1.232763"
                                 z3="0.002255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.189654"
                                 y3="-1.950126"
                                 z3="1.283014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.186049"
                                 y3="-1.959294"
                                 z3="-1.274439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.803935"
                                 y3="0.497886"
                                 z3="-2.182365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.810462"
                                 y3="0.513998"
                                 z3="2.177048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.340706"
                                 y3="1.860189"
                                 z3="-1.252432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.336361"
                                 y3="1.870365"
                                 z3="1.243056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.743797"
                                 y3="3.063032"
                                 z3="-1.227758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.328585"
                                 y3="2.245273"
                                 z3="-1.196254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.332531"
                                 y3="2.253855"
                                 z3="1.17304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.747998"
                                 y3="3.072164"
                                 z3="1.20378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.717787"
                                 y3="-2.951155"
                                 z3="1.325092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.284677"
                                 y3="-2.114384"
                                 z3="1.316188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.896533"
                                 y3="-1.399929"
                                 z3="2.191223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.28173"
                                 y3="-2.118083"
                                 z3="-1.312569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.719243"
                                 y3="-2.963094"
                                 z3="-1.304983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.884773"
                                 y3="-1.418632"
                                 z3="-2.185699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H14O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O3/c1-5(2)8-6-3-4-7(8)10-9(6)11(13)15-12(10)14/h6-7,9-10H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,13,4,5,8,6,7,11,12,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:5.3,8.3,11.3,12.3,13.1,14.1/rA:29OO1O1CCCCC3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s1s2s6;s1s3s7;s8;s13;s13;s4;s5;s6;s7;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.335005 0.000000 2.335018 4.624001 0.000000 3.499084 3.223576 4.583957 0.000000 3.498745 4.583017 3.224264 2.295566 0.000000 2.428997 2.497468 3.668756 1.574503 2.462646 0.000000 2.428956 3.668696 2.497472 2.462617 1.574544 1.561893 0.000000 3.392336 3.906116 3.907775 1.533487 1.533495 2.394841 2.394986 0.000000 4.740050 4.614649 5.346945 1.563007 2.462394 2.513912 2.963441 2.396714 0.000000 4.740016 5.346732 4.614856 2.462459 1.563073 2.963792 2.513884 2.396726 1.577150 0.000000 1.447043 1.233478 3.533602 2.572704 3.472859 1.525130 2.455518 3.066229 3.897444 4.350870 0.000000 1.447032 3.533583 1.233479 3.473331 2.572762 2.455573 1.525126 3.066884 4.350830 3.897433 2.371281 0.000000 3.934698 4.430344 4.432834 2.638674 2.638734 3.559126 3.559379 1.359049 3.569222 3.569217 3.800984 3.801939 0.000000 4.611703 5.618758 4.446620 4.014292 3.200667 4.718916 4.275068 2.528215 4.736152 4.289241 4.891229 4.227167 1.520114 0.000000 4.612266 4.444014 5.621632 3.200508 4.014309 4.274799 4.719210 2.528189 4.289039 4.735962 4.226472 4.892530 1.520117 2.557472 0.000000 3.941212 3.004791 5.403318 1.098579 3.348781 2.245680 3.442726 2.271997 2.256831 3.459627 2.789679 4.257047 2.958009 4.463388 2.961807 0.000000 3.940475 5.402010 3.005432 3.348762 1.098575 3.442656 2.245702 2.271971 3.459647 2.256963 4.256286 2.789472 2.958059 2.961988 4.463426 4.359448 0.000000 3.188598 2.834131 4.423534 2.228684 3.270600 1.103099 2.261543 3.365458 2.702134 3.352493 2.155236 3.249869 4.579620 5.780175 5.198744 2.705574 4.266273 0.000000 3.188902 4.424153 2.833722 3.270177 2.228592 2.261526 1.103087 3.365379 3.351503 2.701603 3.250200 2.155292 4.579747 5.199089 5.780263 4.265920 2.705720 2.495513 0.000000 5.096542 4.750969 5.814637 2.227815 3.247224 2.689855 3.321308 3.363513 1.105061 2.248563 4.121420 4.769607 4.590393 5.790184 5.225517 2.737675 4.253789 2.406781 3.443027 0.000000 5.622058 5.310578 6.258212 2.199667 3.205943 3.483814 3.979559 2.844700 1.103521 2.225888 4.734855 5.295151 3.717247 4.875187 4.207709 2.519987 4.084260 3.689870 4.418441 1.783613 0.000000 5.621899 6.257514 5.311126 3.205808 2.199754 3.979765 3.483853 2.844529 2.225863 1.103524 5.294936 4.734924 3.717020 4.207846 4.874652 4.083966 2.520283 4.419339 3.689544 2.990430 2.369313 0.000000 5.096677 5.815213 4.750573 3.247447 2.227916 3.322003 2.689945 3.363605 2.248587 1.105058 4.770094 4.121289 4.590443 5.225710 5.790089 4.253941 2.737767 3.444495 2.406328 2.431559 2.990346 1.783625 0.000000 4.528389 5.629955 4.421946 4.654607 3.952513 5.158765 4.743852 3.247744 5.596618 5.212491 5.007245 4.340543 2.169959 1.107469 2.821457 5.003325 3.681895 6.256760 5.708030 6.605766 5.808022 5.243392 6.102096 0.000000 5.689080 6.520014 5.513713 4.671011 3.973776 5.597389 5.218427 3.261595 5.206887 4.792671 5.861262 5.304552 2.173239 1.107771 2.818224 5.021744 3.710958 6.617341 6.102259 6.303441 5.121824 4.473096 5.774743 1.776347 0.000000 4.601726 5.958181 3.909495 4.215561 2.779147 4.713359 3.921905 2.687533 4.725006 3.927146 5.048669 3.888152 2.197691 1.101581 3.522431 4.891190 2.200652 5.741676 4.695258 5.739011 4.994914 3.817974 4.721630 1.785619 1.789714 0.000000 5.689807 5.509944 6.523850 3.970074 4.669369 5.215753 5.596155 3.259656 4.788037 5.203384 5.302703 5.862556 2.173264 2.820973 1.107784 3.706657 5.021199 6.098949 6.615565 5.769944 4.467761 5.117917 6.300038 3.177606 2.628761 3.835502 0.000000 4.533593 4.425018 5.635704 3.955962 4.656365 4.748037 5.162460 3.249676 5.214842 5.598090 4.345118 5.012111 2.169942 2.818709 1.107454 3.685915 5.004058 5.712277 6.260315 6.105051 5.245017 5.808036 6.607689 2.630103 3.168821 3.833846 1.776363 0.000000 4.598089 3.902555 5.957552 2.778859 4.215451 3.919569 4.711830 2.687434 3.928696 4.726281 3.883651 5.046731 2.197671 3.522415 1.101580 2.200287 4.891090 4.693119 5.740171 4.722795 3.821017 4.996877 5.740041 3.834340 3.834973 4.376978 1.789714 1.785616 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H14O3</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="-2.077631"
                                 y3="-1.174845"
                                 z3="0.000485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.921851"
                                 y3="-0.890049"
                                 z3="-2.311846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.927333"
                                 y3="-0.881676"
                                 z3="2.312144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.478908"
                                 y3="0.919655"
                                 z3="-1.148762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.47728"
                                 y3="0.922679"
                                 z3="1.146801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.05208"
                                 y3="0.882929"
                                 z3="-0.782993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.053225"
                                 y3="0.885372"
                                 z3="0.778898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.068745"
                                 y3="0.093327"
                                 z3="0.000523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.986428"
                                 y3="2.354044"
                                 z3="-0.791071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.985508"
                                 y3="2.356129"
                                 z3="0.786077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.709148"
                                 y3="-0.433055"
                                 z3="-1.186066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.71144"
                                 y3="-0.429038"
                                 z3="1.185211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.853859"
                                 y3="-1.015999"
                                 z3="0.002478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.322378"
                                 y3="-1.689122"
                                 z3="1.282377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.324455"
                                 y3="-1.692097"
                                 z3="-1.275092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.683357"
                                 y3="0.601364"
                                 z3="-2.180153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.680144"
                                 y3="0.60696"
                                 z3="2.17929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.599195"
                                 y3="1.718379"
                                 z3="-1.251518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.600534"
                                 y3="1.722596"
                                 z3="1.24399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.341083"
                                 y3="3.142072"
                                 z3="-1.219675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.005794"
                                 y3="2.502598"
                                 z3="-1.186774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.004464"
                                 y3="2.505509"
                                 z3="1.182537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.339832"
                                 y3="3.145399"
                                 z3="1.211881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.962835"
                                 y3="-2.735886"
                                 z3="1.321128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.428738"
                                 y3="-1.73263"
                                 z3="1.317455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.969145"
                                 y3="-1.176632"
                                 z3="2.191257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.4310"
                                 y3="-1.729916"
                                 z3="-1.311304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.970377"
                                 y3="-2.740876"
                                 z3="-1.308959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.967472"
                                 y3="-1.185332"
                                 z3="-2.185712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H14O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O3/c1-5(2)8-6-3-4-7(8)10-9(6)11(13)15-12(10)14/h6-7,9-10H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,13,4,5,8,6,7,11,12,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:5.3,8.3,11.3,12.3,13.1,14.1/rA:29OO1O1CCCCC3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s1s2s6;s1s3s7;s8;s13;s13;s4;s5;s6;s7;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7154398 0.5664124 0.5505035</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= 7021 NPrTT= 35868 LenC2= 6690 LenP2D= 23129.</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= 178 RedAO= T EigKep= 1.03D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29.</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">-690.090496000730</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.181132814961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090636814231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.242335570136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061202755174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.674303874327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.568031695809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.429918991475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.755615117148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.457189215351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027270223876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461104340515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003915125164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461301661747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197321232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461320578959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018917212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461323068841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002489882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461559852899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000236784058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461560095010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461559947461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000147548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461560296790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000349329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461560303643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461560303817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461560303836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.461560303843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-690.461560304</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">6.871447121232e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.689241623917e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.272086490765e+03</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=129890018.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116092 IEndB=      116092 NGot=   402653184 MDV=   275630747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275630747 LenY=   275598622</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=  15931 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652712 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=129782513.</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= 15931 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 1.84D+02 8.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.10D+02 3.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 3.93D-01 1.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.24D-04 1.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.00D-08 1.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 1.63D-12 1.89D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 8.79D-16 3.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 413 with 90 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 128.05 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">121.366 -8.232 131.724 -0.023 0.002 131.070</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">193.251 -18.232 228.076 -0.092 0.066 258.378</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">PT1655.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-19T15:52:45.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.82956 -18.78697 -18.78696 -10.04932 -10.04931 -9.94803 -9.94797 -9.93330 -9.93328 -9.92555 -9.91491 -9.91485 -9.91390 -9.89667 -9.89665 -1.03899 -0.99489 -0.95390 -0.83216 -0.73947 -0.71935 -0.69703 -0.64488 -0.63215 -0.62113 -0.57004 -0.56864 -0.51810 -0.51478 -0.49516 -0.46338 -0.43267 -0.43096 -0.42183 -0.40735 -0.39382 -0.39099 -0.38736 -0.38668 -0.37543 -0.37219 -0.35979 -0.34639 -0.34513 -0.33318 -0.32379 -0.32140 -0.31698 -0.31406 -0.29897 -0.28722 -0.28060 -0.25994 -0.23610 -0.21755</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.08395 -0.06350 -0.02491 0.05101 0.07063 0.07525 0.08259 0.08556 0.09363 0.09439 0.10292 0.10383 0.11141 0.12670 0.12881 0.12986 0.14659 0.15119 0.16084 0.16137 0.16749 0.18223 0.19112 0.19429 0.19433 0.20493 0.21066 0.22071 0.22504 0.23367 0.23859 0.24834 0.26005 0.27550 0.28164 0.28450 0.28714 0.29892 0.31087 0.31922 0.32230 0.33438 0.33974 0.35361 0.36534 0.37808 0.38920 0.38956 0.39982 0.40052 0.41790 0.42158 0.43954 0.45310 0.47298 0.47316 0.48743 0.49308 0.50353 0.50557 0.51218 0.52193 0.52321 0.55045 0.59148 0.60201 0.63648 0.65897 0.69172 0.70321 0.71598 0.74937 0.77110 0.79471 0.81587 0.83193 0.83765 0.85509 0.85883 0.88478 0.88765 0.91171 0.93954 0.96582 0.98697 0.99406 1.03425 1.05863 1.06409 1.08112 1.08217 1.11057 1.11808 1.12585 1.13911 1.14844 1.19591 1.19969 1.20797 1.24678 1.24738 1.32705 1.33608 1.47113 1.54883 1.63557 1.69709 1.69981 22.32958 22.44517 22.44783 22.54492 22.58068 22.60212 22.60890 22.63299 22.64638 22.65927 22.69915 22.79108 41.47795 41.52089 41.52371</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.197899 -0.164030 -0.164027 -0.350147 -0.350163 -0.256990 -0.256953 0.344259 -0.464533 -0.464575 0.163481 0.163448 0.129692 -0.776664 -0.776690 0.285060 0.285060 0.279722 0.279706 0.212577 0.243368 0.243377 0.212584 0.233834 0.222609 0.233718 0.222744 0.233625 0.233808</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.197899 -0.164030 -0.164027 -0.065087 -0.065104 0.022732 0.022754 0.344259 -0.008588 -0.008614 0.163481 0.163448 0.129692 -0.086503 -0.086513</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">1.55004888e+00 1.65453604e+00 -1.70875802e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.21365951e+02 -8.23192976e+00 1.31724325e+02 -2.28048306e-02 1.89032285e-03 1.31070448e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                        <array dataType="xsd:double" id="a1.42" size="3">-0.000010344 0.000046458 -0.000055056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000027115 0.000042698 0.000053685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000005072 -0.000043281 0.000020610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000003820 -0.000035736 -0.000015718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000019481 0.000003647 0.000042374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000031119 -0.000006112 -0.000033981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000002148 0.000061517 -0.000018358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000034459 -0.000007367 -0.000021366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000031139 -0.000010232 0.000024928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000001255 0.000058322 0.000017708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000007752 -0.000025760 0.000019431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000023862 -0.000010567 0.000005851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000018183 0.000001896 0.000041064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000024933 -0.000017058 -0.000001735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">-0.000009276 -0.000026334 -0.000021553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000013745 0.000002702 -0.000039186</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.949123"
                        y3="-0.699726"
                        z3="-2.305505"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.943994"
                        y3="-0.679986"
                        z3="2.318451"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.637706"
                        y3="0.839054"
                        z3="-1.15142"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.641214"
                        y3="0.847608"
                        z3="1.144127"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.887337"
                        y3="0.970974"
                        z3="-0.782771"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.884945"
                        y3="0.977181"
                        z3="0.779108"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.13596"
                        y3="-0.044177"
                        z3="-0.001104"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.299912"
                        y3="2.210109"
                        z3="-0.798318"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.302521"
                        y3="2.215972"
                        z3="0.778819"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.685329"
                        y3="-0.266126"
                        z3="-1.181285"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.682213"
                        y3="-0.256335"
                        z3="1.189974"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.794948"
                        y3="-1.232763"
                        z3="0.002255"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.189654"
                        y3="-1.950126"
                        z3="1.283014"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.186049"
                        y3="-1.959294"
                        z3="-1.274439"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.803935"
                        y3="0.497886"
                        z3="-2.182365"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.810462"
                        y3="0.513998"
                        z3="2.177048"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.340706"
                        y3="1.860189"
                        z3="-1.252432"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.336361"
                        y3="1.870365"
                        z3="1.243056"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.743797"
                        y3="3.063032"
                        z3="-1.227758"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.328585"
                        y3="2.245273"
                        z3="-1.196254"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.332531"
                        y3="2.253855"
                        z3="1.17304"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.747998"
                        y3="3.072164"
                        z3="1.20378"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.717787"
                        y3="-2.951155"
                        z3="1.325092"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.284677"
                        y3="-2.114384"
                        z3="1.316188"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.896533"
                        y3="-1.399929"
                        z3="2.191223"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.28173"
                        y3="-2.118083"
                        z3="-1.312569"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.719243"
                        y3="-2.963094"
                        z3="-1.304983"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.884773"
                        y3="-1.418632"
                        z3="-2.185699"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14O3/c1-5(2)8-6-3-4-7(8)10-9(6)11(13)15-12(10)14/h6-7,9-10H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,10,13,4,5,8,6,7,11,12,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:5.3,8.3,11.3,12.3,13.1,14.1/rA:29OO1O1CCCCC3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s1s2s6;s1s3s7;s8;s13;s13;s4;s5;s6;s7;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
