<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250105</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-2018</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="-4.00735"
                        y3="-1.4965"
                        z3="-0.60313"/>
                  <atom elementType="C"
                        id="a2"
                        x3="3.3700"
                        y3="-0.36977"
                        z3="0.19136"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.57227"
                        y3="0.61981"
                        z3="-0.69325"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.08896"
                        y3="0.59939"
                        z3="-0.44965"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.22739"
                        y3="-0.03467"
                        z3="1.68008"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.9626"
                        y3="-1.82195"
                        z3="-0.08055"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.6916"
                        y3="0.57946"
                        z3="-0.0120"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.51267"
                        y3="1.45208"
                        z3="0.50348"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.25909"
                        y3="-0.26387"
                        z3="-1.18577"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.8676"
                        y3="1.44172"
                        z3="0.72275"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.1175"
                        y3="-0.27392"
                        z3="-0.96856"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.17984"
                        y3="0.56574"
                        z3="0.20022"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.69638"
                        y3="-0.80916"
                        z3="0.63075"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.44927"
                        y3="-0.25455"
                        z3="-0.08794"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.78216"
                        y3="0.39566"
                        z3="-1.75911"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.96732"
                        y3="1.64332"
                        z3="-0.53061"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.84277"
                        y3="-0.69717"
                        z3="2.29729"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.18912"
                        y3="-0.14568"
                        z3="2.01682"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.53197"
                        y3="0.99477"
                        z3="1.89204"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.57187"
                        y3="-2.52138"
                        z3="0.50088"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.91404"
                        y3="-1.99996"
                        z3="0.18884"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.07699"
                        y3="-2.08099"
                        z3="-1.13764"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.14275"
                        y3="2.12735"
                        z3="1.07876"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.69306"
                        y3="-0.92822"
                        z3="-1.93044"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.68715"
                        y3="0.84638"
                        z3="-0.75394"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.48906"
                        y3="1.33084"
                        z3="0.93818"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.29726"
                        y3="2.10973"
                        z3="1.46594"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.76523"
                        y3="-0.94582"
                        z3="-1.53675"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.63023"
                        y3="-0.7319"
                        z3="1.21572"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.94421"
                        y3="-1.38741"
                        z3="1.19367"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.12779"
                        y3="-2.44861"
                        z3="-0.43835"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <formula concise="C12H18O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</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/C12H18O/c1-10(2)9-12-5-3-11(4-6-12)7-8-13/h3-6,10,13H,7-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,10,11,8,9,12,13,3,2,7,4,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:31OCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;;s4;s4;s7s8;s7s9;s7;s1s12;s2;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s12;s12;s10;s11;s13;s13;s1;/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-28020.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=000250105.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 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">000250105</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">13 31 3 5 6 14 4 15 16 8 9 17 18 19 20 21 22 10 11 12 10 23 11 24 27 28 13 25 26 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4462 0.9737 1.5486 1.5326 1.5326 1.1208 1.5033 1.1092 1.1091 1.4027 1.4056 1.0948 1.0971 1.0943 1.0947 1.0972 1.0944 1.4008 1.4046 1.5034 1.3976 1.0881 1.3937 1.0882 1.0877 1.0926 1.5305 1.1165 1.1071 1.1046 1.1032</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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">13 3 3 3 5 5 6 2 2 2 4 4 15 3 3 8 2 2 2 17 17 18 2 2 2 20 20 21 10 10 11 4 4 10 4 4 11 7 7 8 7 7 9 7 7 7 13 13 25 1 1 1 12 12 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">31 5 6 14 6 14 14 4 15 16 15 16 16 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 11 12 12 10 23 23 11 24 24 8 27 27 9 28 28 13 25 26 25 26 26 12 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">110.2993 111.5443 111.5436 106.7394 110.7798 108.0107 108.0102 114.0185 108.8018 108.8108 109.857 109.8905 105.0701 120.4789 120.399 119.1179 111.2856 111.3504 111.5882 107.3182 107.6754 107.4061 111.2973 111.3605 111.5851 107.3269 107.675 107.3778 119.3905 120.9229 119.6838 120.5198 119.9065 119.5737 120.3961 119.8584 119.7455 120.2118 120.2669 119.5211 120.3636 119.0429 120.5934 112.4577 109.0797 111.3648 108.2313 109.819 105.6072 105.0406 107.6533 109.4412 111.8045 112.6001 110.0508</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">31 31 31 5 5 5 6 6 6 14 14 14 3 3 3 6 6 6 14 14 14 3 3 3 5 5 5 14 14 14 2 2 15 15 16 16 3 3 9 9 3 3 8 8 11 11 12 12 10 10 12 12 10 10 10 11 11 11 4 4 23 23 4 4 24 24 7 7 7 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">13 13 13 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">12 29 30 4 15 16 4 15 16 4 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 8 9 8 9 8 9 10 23 10 23 11 24 11 24 8 27 8 27 9 28 9 28 13 25 26 13 25 26 7 27 7 27 7 28 7 28 1 29 30 1 29 30 1 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">165.6944 -75.0216 44.5743 -62.2398 174.7662 60.8044 62.2277 -60.7663 -174.7281 179.9935 56.9995 -56.9624 -176.4166 63.8936 -56.1123 58.6886 -61.0012 178.9929 -59.4179 -179.1076 60.8864 176.4607 -63.8238 56.1509 -58.644 61.0714 -178.9538 59.4627 179.1782 -60.8471 90.3993 -90.3545 -147.1832 32.063 -32.0553 147.1909 179.4642 -0.5899 0.2084 -179.8457 -179.4057 0.5521 -0.1493 179.8086 0.0633 179.9004 -179.3285 0.5086 -0.0046 179.8567 179.3949 -0.7439 -120.9403 118.9819 2.8146 59.6697 -60.4082 -176.5755 -0.1669 179.9948 179.887 0.0487 0.0486 -179.8105 -179.9093 0.2316 -89.8481 153.6831 29.1753 30.7196 -85.7493 149.7429 145.5419 29.073 -95.4347</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">171</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 6555 NPrTT= 32712 LenC2= 6100 LenP2D= 20609.</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= 166 RedAO= T EigKep= 7.22D-04 NBF= 166</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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 9 out of a maximum of 171</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="87">0.00120 0.00281 0.00310 0.00336 0.00339 0.00747 0.00933 0.01494 0.01583 0.02040 0.02075 0.02080 0.02096 0.02101 0.02110 0.02119 0.03554 0.04015 0.04095 0.04823 0.04924 0.05341 0.05466 0.05469 0.05487 0.05540 0.05544 0.05583 0.05997 0.09557 0.09849 0.10804 0.12687 0.13128 0.13540 0.15650 0.15965 0.15988 0.15999 0.16000 0.16001 0.16005 0.16010 0.16021 0.16062 0.16225 0.17519 0.17780 0.21807 0.21983 0.22478 0.22679 0.22999 0.24409 0.25103 0.25752 0.29116 0.29200 0.29352 0.29676 0.31553 0.31939 0.32167 0.32651 0.32709 0.32812 0.32926 0.33168 0.33425 0.34033 0.34196 0.34268 0.34299 0.34319 0.34432 0.34773 0.34968 0.35030 0.35065 0.41449 0.41606 0.43429 0.45090 0.45160 0.45878 0.47469 0.52317</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.19763979D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00161112 0.00000134 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000108 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="161">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="161">2.78778 1.87007 2.96257 2.92223 2.92264 2.09994 2.87807 2.09423 2.09436 2.68110 2.68473 2.09033 2.08881 2.09142 2.09038 2.08862 2.09137 2.67973 2.68328 2.87716 2.67049 2.07353 2.66720 2.07360 2.07453 2.06820 2.90982 2.09303 2.09189 2.10026 2.09847 1.91286 1.95890 1.95922 1.84424 1.93517 1.88074 1.87978 2.01605 1.87977 1.87975 1.90903 1.90867 1.86460 2.11514 2.11656 2.05148 1.93166 1.93497 1.94451 1.88378 1.88327 1.88343 1.93122 1.93655 1.94348 1.88379 1.88327 1.88329 2.05923 2.10669 2.11726 2.11412 2.08135 2.08766 2.12068 2.07846 2.08400 2.11377 2.08392 2.08545 2.10705 2.07308 2.10304 1.99702 1.93413 1.91228 1.86679 1.88239 1.86590 1.87603 1.91935 1.93767 1.90855 1.92148 1.90059 3.00624 -1.20075 0.90381 -1.09151 3.05250 1.04718 1.10206 -1.03712 -3.04243 -3.13682 1.00719 -0.99812 -3.06361 1.12974 -0.96815 1.01295 -1.07688 3.10841 -1.04023 -3.13006 1.05523 3.07569 -1.11690 0.98119 -1.00105 1.08955 -3.09554 1.05272 -3.13987 -1.04177 1.57985 -1.56431 -2.57979 0.55924 -0.54338 2.59564 -3.13579 0.01725 0.00827 -3.12187 3.13560 -0.01600 -0.00846 3.12311 -0.00531 3.12608 3.14031 -0.01148 0.00514 3.14111 -3.14052 -0.00455 -1.98520 2.18576 0.13093 1.16056 -0.95166 -3.00649 -0.00148 -3.13286 3.12863 -0.00276 0.00182 -3.13405 -3.12973 0.01758 -1.28812 2.91195 0.82452 0.86087 -1.22224 2.97351 2.86255 0.77943 -1.30800</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="161">0.00015 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="161">0.00020 0.00011 -0.00004 0.00005 0.00006 -0.00003 0.00003 -0.00002 -0.00004 -0.00002 0.00004 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00009 0.00010 -0.00001 -0.00003 0.00003 -0.00007 0.00002 0.00002 0.00000 0.00013 0.00001 -0.00008 -0.00003 -0.00002 -0.00017 -0.00004 -0.00002 -0.00002 0.00000 0.00004 0.00004 -0.00006 0.00002 -0.00002 -0.00002 -0.00011 0.00021 0.00000 0.00003 -0.00003 -0.00005 -0.00004 -0.00004 0.00007 0.00002 0.00005 -0.00002 -0.00006 -0.00001 0.00007 0.00001 0.00003 -0.00001 0.00014 -0.00013 0.00005 -0.00001 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00003 -0.00021 0.00010 0.00004 -0.00050 0.00040 0.00019 -0.00044 0.00001 -0.00003 0.00023 0.00025 -0.00001 -0.00105 -0.00104 -0.00106 0.00034 0.00039 0.00014 0.00029 0.00034 0.00009 0.00032 0.00037 0.00012 -0.00006 -0.00009 -0.00010 0.00000 -0.00003 -0.00004 -0.00008 -0.00010 -0.00011 -0.00001 0.00002 0.00001 -0.00008 -0.00005 -0.00006 0.00000 0.00003 0.00002 -0.00038 -0.00028 -0.00041 -0.00031 -0.00023 -0.00013 0.00017 0.00027 0.00007 0.00017 -0.00009 -0.00014 0.00001 -0.00005 -0.00001 -0.00009 -0.00025 -0.00033 0.00009 0.00031 0.00034 0.00056 -0.00005 0.00067 0.00035 -0.00030 0.00043 0.00010 -0.00007 0.00001 -0.00017 -0.00009 -0.00009 -0.00032 -0.00004 -0.00026 -0.00101 -0.00090 -0.00117 -0.00139 -0.00127 -0.00155 -0.00122 -0.00111 -0.00138</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="161">0.00024 -0.00001 0.00003 0.00000 -0.00001 0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00008 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00005 -0.00002 0.00001 -0.00004 -0.00004 -0.00006 0.00002 -0.00005 0.00003 -0.00002 0.00001 0.00002 -0.00008 -0.00002 -0.00001 0.00004 0.00007 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00001 0.00002 0.00003 -0.00003 -0.00002 -0.00004 0.00006 0.00002 0.00000 -0.00003 -0.00011 0.00014 -0.00003 0.00004 0.00000 0.00003 -0.00002 0.00000 0.00003 0.00002 -0.00005 0.00000 -0.00003 0.00003 -0.00009 0.00015 -0.00005 0.00007 -0.00013 0.00007 -0.00001 -0.00028 -0.00003 -0.00002 0.00020 0.00014 -0.00135 -0.00154 -0.00157 0.00036 0.00038 0.00038 0.00031 0.00033 0.00033 0.00033 0.00034 0.00034 0.00005 0.00004 0.00003 0.00012 0.00011 0.00010 0.00010 0.00010 0.00008 0.00014 0.00019 0.00015 0.00011 0.00015 0.00012 0.00012 0.00016 0.00013 -0.00057 -0.00058 -0.00062 -0.00063 -0.00055 -0.00055 0.00004 0.00006 0.00005 0.00007 -0.00008 0.00006 -0.00009 0.00006 -0.00016 -0.00011 -0.00020 -0.00016 0.00012 -0.00009 0.00016 -0.00005 0.00273 0.00259 0.00246 0.00268 0.00255 0.00241 0.00008 0.00003 0.00006 0.00001 0.00001 0.00022 -0.00014 0.00007 0.00032 0.00067 0.00039 0.00050 0.00085 0.00057 0.00055 0.00089 0.00062</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="161">0.00045 0.00010 -0.00002 0.00004 0.00006 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00006 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00005 0.00008 -0.00009 0.00000 0.00002 -0.00009 0.00002 0.00002 0.00000 0.00018 -0.00002 -0.00007 -0.00007 -0.00006 -0.00023 -0.00002 -0.00007 0.00001 -0.00003 0.00005 0.00006 -0.00015 0.00000 -0.00003 0.00002 -0.00004 0.00023 0.00003 0.00001 -0.00003 -0.00007 -0.00004 -0.00008 0.00008 0.00004 0.00008 -0.00005 -0.00008 -0.00005 0.00013 0.00003 0.00003 -0.00003 0.00003 0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00004 0.00003 0.00002 0.00002 -0.00004 0.00001 -0.00007 0.00006 -0.00030 0.00025 -0.00001 -0.00043 0.00027 0.00026 -0.00045 -0.00026 -0.00006 0.00020 0.00044 0.00012 -0.00241 -0.00257 -0.00263 0.00071 0.00077 0.00052 0.00060 0.00066 0.00042 0.00064 0.00071 0.00046 -0.00001 -0.00004 -0.00006 0.00012 0.00009 0.00007 0.00002 -0.00001 -0.00003 0.00013 0.00020 0.00016 0.00003 0.00010 0.00005 0.00012 0.00019 0.00014 -0.00096 -0.00086 -0.00104 -0.00094 -0.00077 -0.00068 0.00021 0.00033 0.00012 0.00024 -0.00017 -0.00008 -0.00008 0.00001 -0.00017 -0.00020 -0.00046 -0.00049 0.00021 0.00022 0.00050 0.00051 0.00268 0.00327 0.00281 0.00238 0.00297 0.00251 0.00001 0.00004 -0.00011 -0.00008 -0.00009 -0.00010 -0.00017 -0.00019 -0.00069 -0.00023 -0.00078 -0.00089 -0.00043 -0.00097 -0.00067 -0.00021 -0.00076</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="161">2.78823 1.87017 2.96255 2.92228 2.92270 2.09994 2.87807 2.09420 2.09433 2.68107 2.68479 2.09033 2.08879 2.09142 2.09038 2.08860 2.09136 2.67967 2.68337 2.87707 2.67049 2.07355 2.66711 2.07363 2.07455 2.06820 2.91001 2.09302 2.09182 2.10019 2.09841 1.91263 1.95888 1.95915 1.84425 1.93514 1.88080 1.87984 2.01590 1.87977 1.87971 1.90905 1.90863 1.86482 2.11517 2.11657 2.05144 1.93158 1.93493 1.94443 1.88386 1.88331 1.88350 1.93117 1.93647 1.94344 1.88392 1.88330 1.88332 2.05920 2.10671 2.11727 2.11414 2.08137 2.08762 2.12070 2.07842 2.08403 2.11379 2.08394 2.08541 2.10705 2.07301 2.10311 1.99671 1.93438 1.91227 1.86636 1.88266 1.86616 1.87559 1.91909 1.93762 1.90875 1.92192 1.90072 3.00384 -1.20333 0.90118 -1.09080 3.05327 1.04770 1.10266 -1.03645 -3.04202 -3.13617 1.00790 -0.99766 -3.06362 1.12970 -0.96821 1.01306 -1.07680 3.10848 -1.04021 -3.13007 1.05520 3.07582 -1.11670 0.98135 -1.00102 1.08965 -3.09549 1.05284 -3.13967 -1.04163 1.57890 -1.56517 -2.58082 0.55830 -0.54416 2.59497 -3.13558 0.01758 0.00839 -3.12163 3.13544 -0.01609 -0.00854 3.12312 -0.00548 3.12588 3.13986 -0.01197 0.00535 3.14133 -3.14002 -0.00404 -1.98252 2.18903 0.13374 1.16294 -0.94869 -3.00398 -0.00147 -3.13282 3.12851 -0.00284 0.00173 -3.13415 -3.12990 0.01740 -1.28882 2.91172 0.82374 0.85998 -1.22267 2.97254 2.86187 0.77922 -1.30876</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">0.000149 0.000015 0.007429 0.001611</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.831960e-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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">13 31 3 5 6 14 4 15 16 8 9 17 18 19 20 21 22 10 11 12 10 23 11 24 27 28 13 25 26 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4752 0.9896 1.5677 1.5464 1.5466 1.1112 1.523 1.1082 1.1083 1.4188 1.4207 1.1062 1.1053 1.1067 1.1062 1.1053 1.1067 1.4181 1.4199 1.5225 1.4132 1.0973 1.4114 1.0973 1.0978 1.0944 1.5398 1.1076 1.107 1.1114 1.1105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">13 3 3 3 5 5 6 2 2 2 4 4 15 3 3 8 2 2 2 17 17 18 2 2 2 20 20 21 10 10 11 4 4 10 4 4 11 7 7 8 7 7 9 7 7 7 13 13 25 1 1 1 12 12 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">31 5 6 14 6 14 14 4 15 16 15 16 16 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 11 12 12 10 23 23 11 24 24 8 27 27 9 28 28 13 25 26 25 26 26 12 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">109.5988 112.2369 112.2551 105.6674 110.8771 107.7587 107.7033 115.5113 107.7029 107.7015 109.3793 109.3586 106.8336 121.1888 121.27 117.5411 110.6757 110.8657 111.412 107.9327 107.9036 107.9123 110.6509 110.9562 111.3534 107.9334 107.9034 107.9043 117.9851 120.7043 121.3102 121.1303 119.2525 119.6139 121.5058 119.0872 119.4045 121.1103 119.3996 119.4875 120.7249 118.7789 120.4954 114.4205 110.8174 109.5656 106.959 107.8532 106.9084 107.4888 109.9709 111.0205 109.3516 110.0924 108.8961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">31 31 31 5 5 5 6 6 6 14 14 14 3 3 3 6 6 6 14 14 14 3 3 3 5 5 5 14 14 14 2 2 15 15 16 16 3 3 9 9 3 3 8 8 11 11 12 12 10 10 12 12 10 10 10 11 11 11 4 4 23 23 4 4 24 24 7 7 7 25 25 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">13 13 13 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">12 29 30 4 15 16 4 15 16 4 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 8 9 8 9 8 9 10 23 10 23 11 24 11 24 8 27 8 27 9 28 9 28 13 25 26 13 25 26 7 27 7 27 7 28 7 28 1 29 30 1 29 30 1 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">172.245 -68.798 51.7847 -62.5389 174.8951 59.999 63.1434 -59.4225 -174.3187 -179.7263 57.7078 -57.1883 -175.5319 64.7296 -55.4707 58.0376 -61.7009 178.0989 -59.6009 -179.3394 60.4604 176.2239 -63.9938 56.2183 -57.3557 62.4266 -177.3614 60.3166 -179.9011 -59.6891 90.5188 -89.6282 -147.811 32.042 -31.1335 148.7194 -179.6677 0.9884 0.4741 -178.8698 179.6569 -0.9169 -0.485 178.9412 -0.3044 179.1111 179.9267 -0.6577 0.2943 179.9721 -179.9383 -0.2605 -113.7437 125.235 7.502 66.4952 -54.5261 -172.2591 -0.0846 -179.4996 179.257 -0.158 0.1043 -179.5681 -179.3201 1.0075 -73.804 166.8424 47.2413 49.3244 -70.0292 170.3697 164.0118 44.6583</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-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="-4.007353"
                                 y3="-1.496495"
                                 z3="-0.603125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.370002"
                                 y3="-0.369766"
                                 z3="0.191355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.572265"
                                 y3="0.619806"
                                 z3="-0.693252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.088965"
                                 y3="0.599385"
                                 z3="-0.449647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.227388"
                                 y3="-0.034673"
                                 z3="1.680081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.9626"
                                 y3="-1.821949"
                                 z3="-0.080554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.6916"
                                 y3="0.579456"
                                 z3="-0.0120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.512665"
                                 y3="1.45208"
                                 z3="0.503482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.259091"
                                 y3="-0.26387"
                                 z3="-1.185766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.867597"
                                 y3="1.441715"
                                 z3="0.722752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.117505"
                                 y3="-0.273922"
                                 z3="-0.968556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.179835"
                                 y3="0.565741"
                                 z3="0.200215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.696377"
                                 y3="-0.809163"
                                 z3="0.630754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.449268"
                                 y3="-0.254549"
                                 z3="-0.08794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.782157"
                                 y3="0.395656"
                                 z3="-1.759111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.96732"
                                 y3="1.643324"
                                 z3="-0.530605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.84277"
                                 y3="-0.697165"
                                 z3="2.297292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.189122"
                                 y3="-0.145683"
                                 z3="2.01682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.531973"
                                 y3="0.994771"
                                 z3="1.892038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.571874"
                                 y3="-2.521376"
                                 z3="0.500878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.914039"
                                 y3="-1.999963"
                                 z3="0.188842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.076992"
                                 y3="-2.080991"
                                 z3="-1.137644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.142748"
                                 y3="2.127347"
                                 z3="1.078756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.693056"
                                 y3="-0.928223"
                                 z3="-1.930441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.687146"
                                 y3="0.846384"
                                 z3="-0.753938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.48906"
                                 y3="1.330839"
                                 z3="0.938181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.297263"
                                 y3="2.109725"
                                 z3="1.465936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.76523"
                                 y3="-0.945818"
                                 z3="-1.536745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.630232"
                                 y3="-0.731899"
                                 z3="1.215717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.944206"
                                 y3="-1.387413"
                                 z3="1.193674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.127792"
                                 y3="-2.44861"
                                 z3="-0.43835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H18O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O/c1-10(2)9-12-5-3-11(4-6-12)7-8-13/h3-6,10,13H,7-9H2,1-2H3">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  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="166">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="166">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="166">1.13232 0.85953 0.94374 0.90434 1.33948 1.02111 1.09427 0.53409 0.23487 0.39174 1.17436 0.81420 0.72816 0.53077 0.89012 0.85466 0.85815 0.14091 0.01067 0.01677 1.17425 0.81414 0.72133 0.68506 0.87209 0.90442 0.90516 0.10214 0.21061 0.21553 1.17437 0.81397 0.75647 0.37201 0.91045 0.84360 0.84420 -0.14700 -0.03223 -0.03810 1.17423 0.81430 0.72620 0.68489 0.92839 0.91787 0.87541 0.23618 0.22058 0.14319 1.17423 0.81430 0.72616 0.68530 0.92572 0.87719 0.91883 0.22643 0.14857 0.22432 1.17437 0.81398 0.75738 0.37888 0.90417 0.84772 0.84671 -0.14517 -0.02467 -0.01806 1.17436 0.81399 0.75197 0.53445 0.93019 0.85153 0.84954 0.11308 0.20722 0.18073 1.17436 0.81397 0.75158 0.53900 0.93104 0.84764 0.85294 0.06704 0.20348 0.22922 1.17436 0.81399 0.75059 0.53964 0.92751 0.85000 0.85358 0.12208 0.20910 0.22985 1.17435 0.81398 0.75038 0.55453 0.93559 0.85039 0.84790 0.08761 0.21067 0.18179 1.17422 0.81415 0.72371 0.67016 0.88807 0.87827 0.92775 0.10715 0.12682 0.22779 1.17443 0.81423 0.75077 0.59891 0.94763 0.86437 0.77322 0.20745 0.11615 0.07450 0.51387 0.28768 0.51405 0.27676 0.51415 0.27672 0.51575 0.26938 0.51373 0.25042 0.51668 0.27441 0.51577 0.26931 0.51382 0.25041 0.51662 0.27422 0.52130 0.24023 0.52113 0.24047 0.50222 0.26000 0.51371 0.28720 0.52149 0.24321 0.51395 0.20802 0.52025 0.27892 0.51774 0.27706 0.49908 0.16095</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0022 -1.1335 1.5304</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9045</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.4121 -74.3779 -80.5739</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.6380 -6.9640 1.9802</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3759 2.4100 -3.7859 4.6380 -6.9640 1.9802</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-4.6869 -8.9944 -10.5860 -24.8375 -11.7134 21.8453 0.7633 1.2545 2.7653 3.3303</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3407.9879 -587.6322 -461.6835 50.2377 -174.8949 70.9711 -29.9341 -79.9945 -39.8376 -565.9952 -650.5691 -171.9596 -35.3124 -16.9860 -15.9585</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.781945"
                                 y3="-1.72871"
                                 z3="-0.425622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.414654"
                                 y3="-0.385335"
                                 z3="0.199136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.611153"
                                 y3="0.648814"
                                 z3="-0.662654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.101066"
                                 y3="0.634443"
                                 z3="-0.465208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.263909"
                                 y3="-0.125505"
                                 z3="1.716058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.048939"
                                 y3="-1.847271"
                                 z3="-0.14865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.75285"
                                 y3="0.596408"
                                 z3="-0.085307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.47956"
                                 y3="1.457911"
                                 z3="0.50873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.262541"
                                 y3="-0.201052"
                                 z3="-1.250835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.921053"
                                 y3="1.438481"
                                 z3="0.695651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.136704"
                                 y3="-0.223609"
                                 z3="-1.067214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.26071"
                                 y3="0.581648"
                                 z3="0.12501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.813886"
                                 y3="-0.746214"
                                 z3="0.674374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.482694"
                                 y3="-0.231828"
                                 z3="-0.066541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.844572"
                                 y3="0.45309"
                                 z3="-1.728187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.002659"
                                 y3="1.658886"
                                 z3="-0.428615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.902664"
                                 y3="-0.817592"
                                 z3="2.296225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.217667"
                                 y3="-0.276238"
                                 z3="2.039253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.555967"
                                 y3="0.908909"
                                 z3="1.979783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.677811"
                                 y3="-2.553761"
                                 z3="0.424965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.991563"
                                 y3="-2.05866"
                                 z3="0.09394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.199108"
                                 y3="-2.055027"
                                 z3="-1.225256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.098695"
                                 y3="2.128032"
                                 z3="1.118323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.714793"
                                 y3="-0.835383"
                                 z3="-2.023599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.79266"
                                 y3="0.784858"
                                 z3="-0.82498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.5444"
                                 y3="1.385539"
                                 z3="0.831189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.374483"
                                 y3="2.092969"
                                 z3="1.45143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.766395"
                                 y3="-0.878927"
                                 z3="-1.677018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.859924"
                                 y3="-0.595246"
                                 z3="1.018241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.199058"
                                 y3="-1.089479"
                                 z3="1.533029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.012848"
                                 y3="-2.62545"
                                 z3="-0.076552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H18O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O/c1-10(2)9-12-5-3-11(4-6-12)7-8-13/h3-6,10,13H,7-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,10,11,8,9,12,13,3,2,7,4,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:31OCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;;s4;s4;s7s8;s7s9;s7;s1s12;s2;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s12;s12;s10;s11;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 7.347518 0.000000 6.824991 1.567724 0.000000 5.424929 2.614190 1.523008 0.000000 7.536652 1.546379 2.585330 3.164385 0.000000 6.837525 1.546596 2.585786 3.170696 2.547121 0.000000 3.104709 5.267620 4.402340 2.879341 5.379028 5.388205 0.000000 5.402591 3.479682 2.563293 1.418776 3.423076 4.237698 2.465505 0.000000 4.401430 3.474506 2.565970 1.420698 4.220944 3.418897 2.460934 2.428029 0.000000 4.412828 4.729819 3.865882 2.466381 4.582706 5.222053 1.418050 1.413164 2.806736 0.000000 3.110349 4.727014 3.869266 2.471089 5.207843 4.582537 1.419932 2.814857 1.411422 2.432435 0.000000 2.431591 6.745446 5.924838 4.401845 6.752937 6.766551 1.522529 3.860660 3.862495 2.556128 2.565393 0.000000 1.475232 7.253129 6.709312 5.230833 7.180917 6.999146 2.574417 4.829004 4.541023 3.625166 3.236286 1.539812 0.000000 8.406774 1.111241 2.152567 3.513512 2.162036 2.161493 6.290336 4.383063 4.383285 5.707131 5.707806 7.788372 8.345465 0.000000 7.097018 2.177733 1.108220 2.160513 3.517590 2.797920 4.884248 3.406868 2.706039 4.585403 4.092110 6.381641 7.179533 2.431794 0.000000 7.583315 2.177763 1.108285 2.160296 2.802129 3.517621 4.884831 2.699081 3.412280 4.087550 4.591941 6.379399 7.312070 2.428250 1.779837 0.000000 8.203158 2.196083 3.545886 4.193193 1.106158 2.786844 6.297295 4.482264 5.119789 5.560571 6.087755 7.614852 7.885469 2.502442 4.350871 3.790476 0.000000 6.646851 2.197888 2.882855 2.889371 1.105349 2.818879 4.586967 2.893232 3.827904 3.820614 4.572168 5.866252 6.201887 3.093006 3.888256 3.232846 1.788383 0.000000 8.160145 2.205842 2.818297 3.475608 1.106734 3.519067 5.704891 3.453937 4.745056 4.687553 5.708586 7.072084 7.665393 2.519433 3.803011 2.582441 1.789172 1.788618 0.000000 7.553289 2.195979 3.546429 4.194838 2.781127 1.106184 6.298890 5.131212 4.472987 6.095967 5.552996 7.619963 7.710703 2.506150 3.790976 4.350957 2.562510 3.150407 3.797682 0.000000 5.806222 2.199153 2.878669 2.891095 2.826167 1.105250 4.593707 3.850256 2.872045 4.590793 3.808116 5.878654 5.980188 3.093348 3.218176 3.887869 3.169009 2.648093 3.848406 1.788333 0.000000 7.034274 2.205272 2.823644 3.494667 3.518321 1.106704 5.731621 4.769003 3.472939 5.733255 4.709388 7.106654 7.382660 2.512821 2.582496 3.803469 3.798297 3.845041 4.380016 1.789167 1.788423 0.000000 6.409280 3.539151 2.765411 2.176784 3.181803 4.605617 3.453390 1.097267 3.425886 2.175664 3.912007 4.731003 5.708926 4.292353 3.735792 2.497638 4.233958 2.807263 2.875163 5.389970 4.401701 5.234700 0.000000 4.855123 3.525954 2.766079 2.176736 4.581153 3.160314 3.449096 3.424504 1.097303 3.903943 2.171861 4.735940 5.272186 4.288524 2.506669 3.741615 5.368773 4.367842 5.209789 4.210435 2.758717 2.880400 4.336000 0.000000 2.545119 7.373163 6.407314 4.909237 7.555183 7.361589 2.177947 4.525885 4.195000 3.314463 2.851278 1.107585 2.143058 8.371998 6.706616 6.862753 8.457409 6.741942 7.866663 8.277480 6.510548 7.557115 5.431932 4.937510 0.000000 3.366682 7.208601 6.376924 4.881101 7.029888 7.408324 2.161561 4.037508 4.620054 2.627380 3.462700 1.106982 2.154434 8.237477 6.945418 6.672766 7.903093 6.117380 7.208444 8.236713 6.561473 7.844830 4.710846 5.587758 1.779141 0.000000 4.891260 5.535889 4.737112 3.453860 5.148431 6.136156 2.178168 2.174731 3.904435 1.097796 3.430254 2.757051 3.823017 6.481932 5.531690 4.783552 6.085501 4.343066 5.098088 6.940563 5.514442 6.729655 2.495756 5.001615 3.569421 2.365099 0.000000 2.520033 5.532347 4.746141 3.461373 6.114292 5.144029 2.170333 3.909299 2.181222 3.422651 1.094447 2.759269 3.120717 6.485637 4.799782 5.544626 6.923052 5.481483 6.700454 6.071472 4.318600 5.122843 5.006444 2.505655 2.756792 3.818404 4.332776 0.000000 2.128736 8.317671 7.758227 6.264676 8.167269 8.091929 3.505962 5.743269 5.616382 4.444639 4.283644 2.177252 1.111410 9.412404 8.246280 8.306306 8.858083 7.157970 8.603155 8.779561 7.066739 8.491893 6.552206 6.355150 2.537953 2.385184 4.422946 4.112763 0.000000 2.141188 6.783530 6.449902 5.045386 6.537024 6.514580 2.748226 4.590273 4.530107 3.504439 3.429912 2.186089 1.110465 7.893257 7.038502 7.061363 7.147786 5.500776 7.058577 7.117813 5.472918 7.033985 5.384704 5.294563 3.070132 2.595680 3.669292 3.521542 1.807692 0.000000 0.989600 7.762854 7.412267 6.077011 7.900276 7.104899 3.935485 6.099026 5.053276 5.164400 3.875881 3.300275 2.033471 8.826310 7.696071 8.227807 8.458944 6.986755 8.602741 7.707327 6.033512 7.325108 7.081750 5.417187 3.498404 4.139018 5.617755 3.264718 2.457202 2.369011 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5206820 0.3678545 0.3430520</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= 163 163 163 163 163 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 6555 NPrTT= 32712 LenC2= 6086 LenP2D= 20488.</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= 166 RedAO= T EigKep= 7.99D-04 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31.</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">-542.233914733132</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.326375911562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092461178430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.536872069028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.210496157466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.543471009298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006598940270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.547308294847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003837285549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.547585525295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000277230448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.547615847862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030322567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.547617938436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002090574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.547757896044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139957608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.547757946122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.547758044498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.547758122701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.547758125665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.547758125749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.547758125777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.547758125783</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">-542.547758126</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.402190180743e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.828680089531e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.626323181556e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=98502511.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103272 IEndB=      103272 NGot=   402653184 MDV=   306479322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479322 LenY=   306451325</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=  13861 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">-8.76882173e-04 -4.45943172e-01 6.02124451e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001424559 -0.002289312 -0.021949371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010466039 0.000276462 -0.001639121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008308233 0.006634480 -0.007835519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009528787 0.002777830 -0.004870410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000404874 -0.000760803 0.002576479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000740476 -0.002512372 0.000727368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009302253 0.003102631 0.001205879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001626266 0.002899815 0.003321184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001448063 -0.002554834 -0.001615726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000176455 0.003072027 0.003622318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005141586 -0.007398832 -0.005693873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007532805 0.008952960 0.002424153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007592317 0.002347099 0.001416531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005419542 -0.000395210 0.001205835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000311187 -0.002122143 0.000574991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035470 -0.000477574 0.002171275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004723034 -0.004764959 0.003425781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005117427 -0.000926466 0.000675774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002654968 0.007608844 0.001226769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004837107 -0.004075169 0.004137987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004913439 0.000036389 0.001679486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001312997 -0.001661607 -0.007859171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004214093 0.003687863 0.001858193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003071767 -0.002373733 -0.004198543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001376001 -0.004804366 0.005782173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002757778 -0.000484273 0.001008306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003790138 0.003511571 0.003774632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001894536 -0.000123885 -0.001062700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000358819 0.003787144 0.006684967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003436064 0.003374193 0.006237210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002853315 -0.014343769 0.000987143</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.021949371</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004914658</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">1</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">-542.555141161154</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.555154774335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013613181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.555154787275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.555154820576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.555154824884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.555154825586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.555154825624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.555154825641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-542.555154826</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.396184317371e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.808019368864e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.527163491511e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=98502511.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103272 IEndB=      103272 NGot=   402653184 MDV=   306479322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479322 LenY=   306451325</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=  13861 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"/>
                  </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="166">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="166">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="166">-18.757626 -9.944870 -9.900877 -9.899926 -9.897871 -9.895895 -9.892968 -9.891242 -9.889510 -9.887834 -9.886152 -9.872524 -9.872158 -0.922318 -0.768382 -0.725911 -0.698717 -0.659726 -0.654218 -0.603827 -0.602688 -0.552844 -0.534522 -0.508174 -0.485733 -0.459596 -0.433378 -0.408786 -0.406281 -0.394197 -0.387398 -0.371123 -0.364906 -0.357217 -0.353486 -0.329981 -0.329154 -0.323684 -0.308791 -0.307391 -0.294971 -0.284157 -0.279084 -0.275297 -0.271357 -0.262964 -0.217867 -0.210658 -0.198599 -0.025440 -0.023712 0.040595 0.084499 0.094036 0.102881 0.112687 0.118656 0.119145 0.129556 0.137972 0.140179 0.147228 0.152608 0.153980 0.157705 0.158968 0.164886 0.172331 0.186510 0.189034 0.194877 0.198133 0.202454 0.203246 0.215638 0.223145 0.235069 0.245503 0.263424 0.268360 0.275396 0.293570 0.295472 0.297252 0.313842 0.319269 0.322863 0.335606 0.345561 0.352376 0.357781 0.362207 0.374176 0.385465 0.390862 0.397197 0.408583 0.415404 0.420078 0.435930 0.441905 0.448409 0.449605 0.457516 0.478282 0.486706 0.488027 0.517185 0.544482 0.556690 0.575815 0.609251 0.616167 0.639531 0.659403 0.666123 0.689453 0.693412 0.746783 0.761577 0.795899 0.823681 0.864605 0.873927 0.915196 0.921111 0.941803 0.961988 0.967986 0.975474 0.998167 1.005658 1.018571 1.048635 1.054049 1.080154 1.089644 1.103269 1.113593 1.125949 1.130865 1.147049 1.166567 1.180408 1.217243 1.254560 1.279018 1.326757 1.367929 1.388152 1.406407 1.505708 1.630676 22.342434 22.504777 22.527420 22.577933 22.592609 22.638526 22.640086 22.670230 22.683592 22.692355 22.733471 22.806841 41.471735</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T21:27:03.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <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="31">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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.455482 -0.018768 -0.604742 0.502268 -0.721237 -0.721047 0.464677 -0.407061 -0.410262 -0.470707 -0.407184 -0.538098 -0.321661 0.198451 0.209185 0.209126 0.214872 0.235849 0.208912 0.214916 0.235776 0.209165 0.238466 0.238391 0.237775 0.199091 0.235304 0.278024 0.200831 0.205208 0.339961</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  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="166">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="166">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="166">1.13237 0.85951 0.94461 0.91810 1.34106 0.98343 1.10843 0.53185 0.21983 0.42357 1.17439 0.81420 0.72755 0.54293 0.89031 0.84777 0.85150 0.13490 0.01939 0.02160 1.17428 0.81415 0.72140 0.68912 0.86180 0.90005 0.90553 0.10603 0.19862 0.21594 1.17442 0.81400 0.75575 0.39854 0.90208 0.83036 0.84135 -0.14457 -0.01378 -0.04848 1.17426 0.81433 0.72486 0.69327 0.92252 0.91152 0.86767 0.23469 0.22003 0.14117 1.17426 0.81433 0.72480 0.69364 0.92115 0.87001 0.91077 0.22840 0.14782 0.21919 1.17442 0.81402 0.75583 0.40264 0.89359 0.83731 0.84514 -0.14516 -0.00949 -0.03327 1.17439 0.81402 0.75118 0.54918 0.92073 0.84294 0.84800 0.10736 0.21175 0.18054 1.17439 0.81400 0.75096 0.55488 0.92190 0.83490 0.85452 0.06773 0.20735 0.22124 1.17440 0.81402 0.75036 0.55427 0.91913 0.84002 0.85028 0.11565 0.21046 0.22363 1.17439 0.81400 0.75227 0.56472 0.92628 0.83690 0.84824 0.08371 0.20517 0.18862 1.17424 0.81416 0.72386 0.67098 0.87966 0.87954 0.92498 0.12475 0.12961 0.21983 1.17446 0.81427 0.74696 0.60558 0.94804 0.80771 0.80972 0.20219 0.08527 0.11349 0.51742 0.28509 0.51382 0.28029 0.51397 0.28040 0.51125 0.27952 0.51026 0.25858 0.51176 0.28457 0.51123 0.27988 0.51034 0.25665 0.51170 0.28411 0.51707 0.25549 0.51700 0.25566 0.50789 0.25992 0.51276 0.28948 0.51731 0.25793 0.51282 0.21451 0.51650 0.28815 0.51409 0.28317 0.49042 0.16363</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="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.462738 -0.024537 -0.586922 0.490329 -0.704326 -0.704365 0.464967 -0.400088 -0.401863 -0.452214 -0.394294 -0.541619 -0.307687 0.197490 0.205892 0.205622 0.209234 0.231162 0.203665 0.208891 0.233011 0.204190 0.227434 0.227338 0.232184 0.197760 0.224766 0.272671 0.195347 0.202747 0.345956</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">-2.12739175e-01 -2.95195341e-01 6.67662456e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5407 -0.7503 1.6970</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9327</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.4019 -75.9584 -80.1015</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6712 -7.4095 1.0203</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.0854 -0.4711 -4.6142 3.6712 -7.4095 1.0203</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-31.7611 -8.6627 -9.9957 -22.4058 -10.0526 22.8047 -1.7356 1.2612 7.8931 7.4660</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3326.9475 -610.6969 -476.4877 63.4014 -159.1842 85.1992 -32.2107 -67.6772 -30.6420 -590.8324 -658.5412 -182.2177 -48.3388 -27.9509 -11.6507</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">-542.5551548</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.284E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.31E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.7808479,-0.3502729,-3.430575,2.7294768,-5.5087606,0.7585886</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H18O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2127392 -0.2951953 0.6676625</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.78194523"
                        y3="-1.72871002"
                        z3="-0.42562151">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000049593 -0.000077147 -0.000137770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004863 0.000013693 0.000009576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001631 0.000013225 -0.000030344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000011109 0.000021571 0.000020637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000016491 0.000009639 0.000027562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000011462 -0.000031363 0.000000195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000034703 -0.000012086 0.000006986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000009766 -0.000019441 0.000000282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000046395 0.000005680 0.000004931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000016023 -0.000016642 -0.000001381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000061056 -0.000012864 -0.000033902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000027454 0.000035826 -0.000024767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000032534 0.000108105 0.000189183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008130 0.000009327 -0.000001091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000427 -0.000008849 0.000007792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005084 -0.000007182 0.000003546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003140 0.000011681 -0.000009261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004540 0.000003972 -0.000006864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000885 0.000000196 -0.000009182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003587 0.000016613 -0.000002106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000014826 0.000012094 -0.000003681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002060 0.000006217 0.000010373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006312 0.000005570 -0.000003516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003670 -0.000002028 0.000002948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000017048 -0.000032904 0.000006758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000008766 -0.000005215 -0.000000539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001141 0.000001597 -0.000004702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001872 0.000008103 0.000010908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003292 -0.000010981 -0.000037345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000024316 -0.000019121 -0.000018072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000038589 -0.000027286 0.000022843</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="3.41465432"
                        y3="-0.38533472"
                        z3="0.19913617"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.611153"
                        y3="0.64881353"
                        z3="-0.66265397"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.10106614"
                        y3="0.63444254"
                        z3="-0.46520801"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.2639091"
                        y3="-0.12550516"
                        z3="1.71605838"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.04893875"
                        y3="-1.84727053"
                        z3="-0.14865034"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.75284959"
                        y3="0.59640841"
                        z3="-0.08530695"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.47955955"
                        y3="1.45791084"
                        z3="0.50873026"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.2625414"
                        y3="-0.20105183"
                        z3="-1.25083459"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.92105296"
                        y3="1.43848103"
                        z3="0.69565081"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.13670405"
                        y3="-0.22360906"
                        z3="-1.06721426"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.26071034"
                        y3="0.58164805"
                        z3="0.12501025"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.81388555"
                        y3="-0.74621449"
                        z3="0.67437409"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.48269388"
                        y3="-0.23182759"
                        z3="-0.06654105"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.84457213"
                        y3="0.45308959"
                        z3="-1.72818676"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.00265865"
                        y3="1.65888576"
                        z3="-0.42861549"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.90266383"
                        y3="-0.81759183"
                        z3="2.29622474"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.21766715"
                        y3="-0.27623755"
                        z3="2.0392533"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.55596699"
                        y3="0.90890863"
                        z3="1.97978312"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.67781094"
                        y3="-2.55376113"
                        z3="0.42496451"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.9915631"
                        y3="-2.05865981"
                        z3="0.09393969"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.19910839"
                        y3="-2.05502699"
                        z3="-1.2252557"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.09869468"
                        y3="2.12803242"
                        z3="1.11832335"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.71479281"
                        y3="-0.83538349"
                        z3="-2.02359945"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.79265956"
                        y3="0.78485848"
                        z3="-0.82497961"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.5444002"
                        y3="1.38553896"
                        z3="0.83118866"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.37448348"
                        y3="2.092969"
                        z3="1.45142979"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.76639499"
                        y3="-0.87892738"
                        z3="-1.677018"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.85992442"
                        y3="-0.59524576"
                        z3="1.01824073"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.19905793"
                        y3="-1.08947888"
                        z3="1.53302913"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.01284752"
                        y3="-2.62545002"
                        z3="-0.07655228"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18O/c1-10(2)9-12-5-3-11(4-6-12)7-8-13/h3-6,10,13H,7-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,10,11,8,9,12,13,3,2,7,4,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:31OCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;;s4;s4;s7s8;s7s9;s7;s1s12;s2;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s12;s12;s10;s11;s13;s13;s1;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250105</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-2018</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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18O)]</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="-3.78195"
                        y3="-1.72871"
                        z3="-0.42562"/>
                  <atom elementType="C"
                        id="a2"
                        x3="3.41465"
                        y3="-0.38534"
                        z3="0.19914"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.61115"
                        y3="0.64881"
                        z3="-0.66265"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.10107"
                        y3="0.63444"
                        z3="-0.46521"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.26391"
                        y3="-0.12551"
                        z3="1.71606"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.04894"
                        y3="-1.84727"
                        z3="-0.14865"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.75285"
                        y3="0.59641"
                        z3="-0.08531"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.47956"
                        y3="1.45791"
                        z3="0.50873"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.26254"
                        y3="-0.20105"
                        z3="-1.25084"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.92105"
                        y3="1.43848"
                        z3="0.69565"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.1367"
                        y3="-0.22361"
                        z3="-1.06721"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.26071"
                        y3="0.58165"
                        z3="0.12501"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.81389"
                        y3="-0.74621"
                        z3="0.67437"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.48269"
                        y3="-0.23183"
                        z3="-0.06654"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.84457"
                        y3="0.45309"
                        z3="-1.72819"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.00266"
                        y3="1.65889"
                        z3="-0.42862"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.90266"
                        y3="-0.81759"
                        z3="2.29623"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.21767"
                        y3="-0.27624"
                        z3="2.03925"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.55597"
                        y3="0.90891"
                        z3="1.97978"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.67781"
                        y3="-2.55376"
                        z3="0.42497"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.99156"
                        y3="-2.05866"
                        z3="0.09394"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.19911"
                        y3="-2.05503"
                        z3="-1.22526"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.09869"
                        y3="2.12803"
                        z3="1.11832"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.71479"
                        y3="-0.83538"
                        z3="-2.0236"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.79266"
                        y3="0.78486"
                        z3="-0.82498"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.5444"
                        y3="1.38554"
                        z3="0.83119"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.37448"
                        y3="2.09297"
                        z3="1.45143"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.7664"
                        y3="-0.87893"
                        z3="-1.67702"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.85992"
                        y3="-0.59525"
                        z3="1.01824"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.19906"
                        y3="-1.08948"
                        z3="1.53303"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.01285"
                        y3="-2.62545"
                        z3="-0.07655"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <formula concise="C12H18O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</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/C12H18O/c1-10(2)9-12-5-3-11(4-6-12)7-8-13/h3-6,10,13H,7-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,10,11,8,9,12,13,3,2,7,4,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:31OCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;;s4;s4;s7s8;s7s9;s7;s1s12;s2;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s12;s12;s10;s11;s13;s13;s1;/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-28613.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=000250105-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">000250105</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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">0.000241 0.000053 0.049985 0.015062</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.739798e-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">773.1294177945</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">384</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.781945"
                                 y3="-1.72871"
                                 z3="-0.425622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.414654"
                                 y3="-0.385335"
                                 z3="0.199136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.611153"
                                 y3="0.648814"
                                 z3="-0.662654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.101066"
                                 y3="0.634443"
                                 z3="-0.465208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.263909"
                                 y3="-0.125505"
                                 z3="1.716058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.048939"
                                 y3="-1.847271"
                                 z3="-0.14865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.75285"
                                 y3="0.596408"
                                 z3="-0.085307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.47956"
                                 y3="1.457911"
                                 z3="0.50873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.262541"
                                 y3="-0.201052"
                                 z3="-1.250835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.921053"
                                 y3="1.438481"
                                 z3="0.695651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.136704"
                                 y3="-0.223609"
                                 z3="-1.067214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.26071"
                                 y3="0.581648"
                                 z3="0.12501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.813886"
                                 y3="-0.746214"
                                 z3="0.674374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.482694"
                                 y3="-0.231828"
                                 z3="-0.066541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.844572"
                                 y3="0.45309"
                                 z3="-1.728187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.002659"
                                 y3="1.658886"
                                 z3="-0.428615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.902664"
                                 y3="-0.817592"
                                 z3="2.296225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.217667"
                                 y3="-0.276238"
                                 z3="2.039253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.555967"
                                 y3="0.908909"
                                 z3="1.979783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.677811"
                                 y3="-2.553761"
                                 z3="0.424965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.991563"
                                 y3="-2.05866"
                                 z3="0.09394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.199108"
                                 y3="-2.055027"
                                 z3="-1.225256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.098695"
                                 y3="2.128032"
                                 z3="1.118323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.714793"
                                 y3="-0.835383"
                                 z3="-2.023599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.79266"
                                 y3="0.784858"
                                 z3="-0.82498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.5444"
                                 y3="1.385539"
                                 z3="0.831189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.374483"
                                 y3="2.092969"
                                 z3="1.45143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.766395"
                                 y3="-0.878927"
                                 z3="-1.677018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.859924"
                                 y3="-0.595246"
                                 z3="1.018241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.199058"
                                 y3="-1.089479"
                                 z3="1.533029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.012848"
                                 y3="-2.62545"
                                 z3="-0.076552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H18O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O/c1-10(2)9-12-5-3-11(4-6-12)7-8-13/h3-6,10,13H,7-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,10,11,8,9,12,13,3,2,7,4,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:31OCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;;s4;s4;s7s8;s7s9;s7;s1s12;s2;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s12;s12;s10;s11;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 7.347518 0.000000 6.824991 1.567724 0.000000 5.424929 2.614190 1.523008 0.000000 7.536652 1.546379 2.585330 3.164385 0.000000 6.837525 1.546596 2.585788 3.170697 2.547121 0.000000 3.104708 5.267620 4.402340 2.879342 5.379028 5.388205 0.000000 5.402591 3.479681 2.563292 1.418776 3.423076 4.237698 2.465506 0.000000 4.401430 3.474506 2.565971 1.420699 4.220944 3.418898 2.460935 2.428029 0.000000 4.412828 4.729819 3.865882 2.466381 4.582705 5.222054 1.418051 1.413164 2.806737 0.000000 3.110349 4.727014 3.869266 2.471089 5.207842 4.582537 1.419931 2.814857 1.411422 2.432435 0.000000 2.431591 6.745446 5.924838 4.401844 6.752937 6.766551 1.522528 3.860660 3.862495 2.556128 2.565392 0.000000 1.475232 7.253129 6.709312 5.230833 7.180917 6.999147 2.574416 4.829004 4.541023 3.625166 3.236286 1.539812 0.000000 8.406774 1.111242 2.152567 3.513512 2.162036 2.161493 6.290337 4.383062 4.383285 5.707132 5.707806 7.788372 8.345465 0.000000 7.097017 2.177734 1.108221 2.160513 3.517590 2.797921 4.884249 3.406867 2.706040 4.585403 4.092110 6.381640 7.179533 2.431794 0.000000 7.583315 2.177763 1.108285 2.160296 2.802129 3.517621 4.884832 2.699080 3.412281 4.087550 4.591941 6.379399 7.312071 2.428251 1.779838 0.000000 8.203158 2.196083 3.545887 4.193193 1.106158 2.786844 6.297295 4.482264 5.119790 5.560571 6.087756 7.614852 7.885470 2.502442 4.350872 3.790476 0.000000 6.646851 2.197888 2.882855 2.889371 1.105350 2.818879 4.586968 2.893232 3.827904 3.820614 4.572167 5.866252 6.201887 3.093006 3.888256 3.232845 1.788383 0.000000 8.160145 2.205842 2.818297 3.475608 1.106734 3.519067 5.704892 3.453937 4.745056 4.687553 5.708586 7.072084 7.665394 2.519434 3.803011 2.582440 1.789173 1.788619 0.000000 7.553288 2.195979 3.546429 4.194838 2.781126 1.106184 6.298890 5.131212 4.472987 6.095967 5.552996 7.619963 7.710704 2.506150 3.790977 4.350957 2.562510 3.150406 3.797682 0.000000 5.806221 2.199152 2.878670 2.891096 2.826167 1.105251 4.593707 3.850257 2.872045 4.590793 3.808116 5.878653 5.980189 3.093348 3.218176 3.887869 3.169009 2.648092 3.848406 1.788333 0.000000 7.034273 2.205272 2.823644 3.494668 3.518321 1.106704 5.731621 4.769002 3.472939 5.733255 4.709388 7.106653 7.382660 2.512821 2.582496 3.803469 3.798298 3.845040 4.380016 1.789168 1.788423 0.000000 6.409280 3.539150 2.765410 2.176783 3.181803 4.605617 3.453391 1.097267 3.425886 2.175664 3.912007 4.731003 5.708926 4.292353 3.735791 2.497638 4.233957 2.807263 2.875163 5.389969 4.401700 5.234700 0.000000 4.855123 3.525953 2.766079 2.176736 4.581152 3.160315 3.449096 3.424503 1.097302 3.903943 2.171861 4.735939 5.272186 4.288523 2.506669 3.741615 5.368772 4.367842 5.209788 4.210435 2.758717 2.880400 4.335999 0.000000 2.545118 7.373164 6.407314 4.909238 7.555184 7.361590 2.177947 4.525886 4.195000 3.314464 2.851278 1.107586 2.143057 8.371999 6.706616 6.862754 8.457410 6.741942 7.866664 8.277480 6.510549 7.557115 5.431933 4.937510 0.000000 3.366682 7.208600 6.376924 4.881101 7.029888 7.408324 2.161561 4.037508 4.620054 2.627379 3.462700 1.106982 2.154434 8.237477 6.945418 6.672766 7.903093 6.117380 7.208443 8.236713 6.561473 7.844830 4.710846 5.587758 1.779142 0.000000 4.891260 5.535889 4.737112 3.453859 5.148430 6.136156 2.178168 2.174732 3.904435 1.097796 3.430254 2.757052 3.823018 6.481932 5.531690 4.783552 6.085501 4.343066 5.098087 6.940562 5.514442 6.729655 2.495756 5.001614 3.569422 2.365100 0.000000 2.520033 5.532346 4.746141 3.461373 6.114292 5.144030 2.170332 3.909299 2.181222 3.422651 1.094447 2.759268 3.120717 6.485637 4.799782 5.544626 6.923052 5.481483 6.700454 6.071473 4.318601 5.122843 5.006443 2.505655 2.756791 3.818404 4.332776 0.000000 2.128737 8.317670 7.758227 6.264675 8.167268 8.091929 3.505962 5.743269 5.616382 4.444639 4.283644 2.177252 1.111410 9.412403 8.246280 8.306306 8.858083 7.157969 8.603154 8.779560 7.066738 8.491892 6.552206 6.355150 2.537953 2.385184 4.422946 4.112763 0.000000 2.141188 6.783530 6.449902 5.045386 6.537024 6.514581 2.748226 4.590274 4.530107 3.504439 3.429912 2.186089 1.110465 7.893257 7.038502 7.061363 7.147786 5.500776 7.058577 7.117813 5.472918 7.033985 5.384704 5.294563 3.070132 2.595680 3.669293 3.521542 1.807692 0.000000 0.989600 7.762854 7.412268 6.077012 7.900276 7.104899 3.935484 6.099026 5.053276 5.164400 3.875881 3.300275 2.033471 8.826311 7.696071 8.227808 8.458945 6.986755 8.602742 7.707327 6.033512 7.325108 7.081750 5.417188 3.498404 4.139018 5.617755 3.264718 2.457201 2.369011 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H18O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.810156"
                                 y3="1.578775"
                                 z3="0.22445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.434325"
                                 y3="0.353884"
                                 z3="0.168245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.623371"
                                 y3="-0.364226"
                                 z3="-0.965083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.121865"
                                 y3="-0.468139"
                                 z3="-0.732198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.346913"
                                 y3="-0.39798"
                                 z3="1.516706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.021667"
                                 y3="1.835021"
                                 z3="0.335289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.715835"
                                 y3="-0.656498"
                                 z3="-0.282098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.556903"
                                 y3="-1.588291"
                                 z3="-0.069626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.235038"
                                 y3="0.55064"
                                 z3="-1.172666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.835751"
                                 y3="-1.68017"
                                 z3="0.151972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.156447"
                                 y3="0.46285"
                                 z3="-0.95318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.214641"
                                 y3="-0.764223"
                                 z3="-0.037008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.777665"
                                 y3="0.287327"
                                 z3="0.936782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.494906"
                                 y3="0.333864"
                                 z3="-0.162853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.811868"
                                 y3="0.180772"
                                 z3="-1.911444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.046939"
                                 y3="-1.380701"
                                 z3="-1.090246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.990686"
                                 y3="0.08496"
                                 z3="2.275595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.310339"
                                 y3="-0.398843"
                                 z3="1.900517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.672818"
                                 y3="-1.450664"
                                 z3="1.414226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.654982"
                                 y3="2.33337"
                                 z3="1.09305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.969516"
                                 y3="1.917633"
                                 z3="0.663515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.126298"
                                 y3="2.392152"
                                 z3="-0.615212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.214059"
                                 y3="-2.400475"
                                 z3="0.265781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.642911"
                                 y3="1.420045"
                                 z3="-1.70356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.777075"
                                 y3="-0.660116"
                                 z3="-0.985468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.452656"
                                 y3="-1.765699"
                                 z3="0.370181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.244969"
                                 y3="-2.563008"
                                 z3="0.660197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.82381"
                                 y3="1.260777"
                                 z3="-1.293402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.806197"
                                 y3="-0.004902"
                                 z3="1.240023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.139149"
                                 y3="0.348374"
                                 z3="1.843261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.048675"
                                 y3="2.301095"
                                 z3="0.857435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H18O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O/c1-10(2)9-12-5-3-11(4-6-12)7-8-13/h3-6,10,13H,7-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,10,11,8,9,12,13,3,2,7,4,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:31OCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;;s4;s4;s7s8;s7s9;s7;s1s12;s2;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s12;s12;s10;s11;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5206819 0.3678545 0.3430520</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= 6555 NPrTT= 32712 LenC2= 6086 LenP2D= 20488.</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= 166 RedAO= T EigKep= 7.99D-04 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31.</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">-542.258936527936</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.344125517607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085188989671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.542962533899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.198837016293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.550587493386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007624959487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.554944612555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004357119170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.555193839204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000249226649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.555226181167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032341962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.555228556028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002374862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.555191906682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036649346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.555191889410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.555192111016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000221606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.555192190981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.555192194362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.555192194458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.555192194506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.555192194520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-542.555192195</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.396181502676e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.808018746973e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.527159867159e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=98502791.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103552 IEndB=      103552 NGot=   402653184 MDV=   306479042</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479042 LenY=   306451045</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=  13861 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652704 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=98408272.</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= 13861 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 5.97D-15 1.04D-09 XBig12= 2.45D+02 1.02D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 5.99D+01 1.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 1.23D-01 3.30D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 2.29D-05 6.62D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 2.76D-09 4.17D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 1.21D-13 3.02D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.97D-15 1.04D-09 XBig12= 1.42D-16 1.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 419 with 96 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 131.56 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">171.158 -0.104 124.245 5.193 -12.292 99.276</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">272.644 4.929 229.364 12.804 -43.034 166.500</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">PT1351.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T21:32:46.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-18.75763 -9.94487 -9.90089 -9.89994 -9.89787 -9.89590 -9.89298 -9.89126 -9.88952 -9.88784 -9.88617 -9.87252 -9.87215 -0.92232 -0.76839 -0.72591 -0.69872 -0.65973 -0.65422 -0.60383 -0.60269 -0.55285 -0.53453 -0.50818 -0.48574 -0.45960 -0.43339 -0.40879 -0.40628 -0.39420 -0.38740 -0.37112 -0.36491 -0.35722 -0.35349 -0.32998 -0.32915 -0.32369 -0.30880 -0.30739 -0.29497 -0.28416 -0.27909 -0.27530 -0.27136 -0.26297 -0.21787 -0.21066 -0.19861</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.02545 -0.02373 0.04059 0.08449 0.09403 0.10288 0.11268 0.11864 0.11914 0.12955 0.13797 0.14017 0.14722 0.15260 0.15398 0.15770 0.15896 0.16488 0.17233 0.18651 0.18903 0.19486 0.19812 0.20244 0.20324 0.21564 0.22314 0.23507 0.24549 0.26340 0.26834 0.27533 0.29352 0.29545 0.29723 0.31383 0.31922 0.32285 0.33559 0.34555 0.35236 0.35776 0.36219 0.37416 0.38544 0.39084 0.39720 0.40857 0.41538 0.42003 0.43591 0.44187 0.44838 0.44953 0.45751 0.47821 0.48670 0.48803 0.51716 0.54447 0.55669 0.57579 0.60924 0.61616 0.63952 0.65939 0.66612 0.68943 0.69338 0.74676 0.76156 0.79588 0.82366 0.86461 0.87392 0.91519 0.92112 0.94180 0.96199 0.96799 0.97547 0.99816 1.00565 1.01858 1.04863 1.05403 1.08015 1.08964 1.10326 1.11357 1.12595 1.13086 1.14705 1.16656 1.18040 1.21724 1.25456 1.27901 1.32675 1.36792 1.38814 1.40639 1.50568 1.63065 22.34242 22.50477 22.52742 22.57793 22.59260 22.63852 22.64009 22.67023 22.68358 22.69235 22.73346 22.80683 41.47173</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="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.462632 -0.024619 -0.586825 0.490279 -0.704356 -0.704314 0.464917 -0.400112 -0.401906 -0.452173 -0.394290 -0.541504 -0.307937 0.197519 0.205896 0.205616 0.209239 0.231166 0.203677 0.208869 0.233009 0.204188 0.227428 0.227361 0.232185 0.197757 0.224748 0.272708 0.195362 0.202786 0.345958</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.116674 0.172900 -0.175313 0.490279 -0.060274 -0.058248 0.464917 -0.172684 -0.174545 -0.227425 -0.121581 -0.111562 0.090211</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">1.94328641e-01 5.00745817e-02 7.33351342e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.71158101e+02 -1.04191847e-01 1.24245130e+02 5.19293672e+00 -1.22924232e+01 9.92762247e+01</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"
                               size="9">-20.0790 -4.7561 0.0001 0.0004 0.0006 7.2269 21.8816 39.1065 61.0793</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">20.8666 38.9409 61.0329 82.0253 107.3169 139.6276 212.4280 220.4346 236.8864 250.0199 253.6869 310.6162 341.5025 372.7763 386.1886 408.5980 411.9528 454.9339 510.9592 608.2439 638.4683 689.4570 762.0248 769.7533 819.1032 839.1326 843.9088 856.9502 880.6013 920.5112 948.3310 953.2767 960.2008 962.1032 977.8538 999.6517 1016.6746 1044.2423 1074.8317 1086.0195 1121.9639 1162.4800 1180.0546 1192.3980 1198.2307 1219.6932 1223.2549 1224.2581 1257.9212 1269.7290 1315.5748 1328.8613 1340.4550 1347.9679 1376.1639 1381.2887 1393.2162 1398.1903 1410.6798 1453.0594 1464.1750 1465.3743 1473.8213 1474.1169 1483.3146 1489.0483 1506.7481 1578.5594 1622.9059 2938.8462 2955.2390 2968.1755 2970.2329 2978.1861 2983.8212 3002.5087 3027.4709 3045.7535 3060.7879 3065.4022 3069.0541 3075.7960 3104.7219 3117.6892 3130.8058 3161.5567 3573.1383</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">3.4670 3.3810 3.4225 2.8473 4.0156 3.1142 2.3745 1.2200 2.1367 1.4015 1.0476 3.5820 2.4435 2.1856 1.9189 2.8378 2.5756 2.9643 2.8496 2.3503 6.3402 3.6730 3.2194 3.2381 3.0978 2.1279 1.8586 1.2972 1.5590 1.2078 1.5622 2.0504 1.5424 1.6941 1.3756 3.0576 2.8687 1.9147 1.6514 1.4869 1.3693 1.1193 2.0728 1.1074 1.4585 2.5344 1.5241 1.2666 1.2494 1.5183 1.3035 1.5011 1.5037 1.3958 1.2298 5.2138 1.2190 1.3614 2.5241 1.1085 1.0894 1.0507 1.0587 1.0859 1.0525 1.0549 2.6565 6.4569 6.4368 1.0560 1.0771 1.0350 1.0414 1.0605 1.0719 1.0947 1.1023 1.1007 1.0998 1.0987 1.1000 1.0991 1.0868 1.0893 1.0961 1.0948 1.0664</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0009 0.0030 0.0075 0.0113 0.0272 0.0358 0.0631 0.0349 0.0706 0.0516 0.0397 0.2036 0.1679 0.1789 0.1686 0.2791 0.2575 0.3615 0.4383 0.5123 1.5228 1.0287 1.1015 1.1304 1.2245 0.8828 0.7799 0.5613 0.7123 0.6030 0.8278 1.0978 0.8379 0.9239 0.7750 1.8002 1.7470 1.2301 1.1240 1.0333 1.0156 0.8912 1.7006 0.9276 1.2338 2.2214 1.3437 1.1185 1.1648 1.4422 1.3292 1.5618 1.5919 1.4943 1.3723 5.8611 1.3941 1.5681 2.9595 1.3790 1.3760 1.3293 1.3550 1.3903 1.3643 1.3781 3.5534 9.4797 9.9887 5.3735 5.5424 5.3726 5.4130 5.5417 5.6229 5.8144 5.9524 6.0161 6.0708 6.0828 6.1046 6.1262 6.1722 6.2384 6.3303 6.4475 8.0221</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.5016 0.0539 2.0001 1.0471 5.9440 9.0911 32.4981 0.5825 28.7845 89.6663 5.9193 2.3483 0.7907 0.9806 0.4235 0.9379 9.3194 6.9937 11.4748 23.9408 0.4290 2.0002 0.2358 6.6137 2.6835 20.0023 33.6439 10.9514 3.6949 1.3136 0.1533 2.7527 0.2994 0.0921 0.4077 40.6763 8.5287 20.9398 1.2080 4.5528 10.4615 12.9632 5.0402 0.9209 12.9821 4.0410 2.5227 0.6740 23.1216 17.6704 2.2646 1.5931 4.3421 6.6971 21.2043 2.0605 13.8783 3.3113 6.4526 12.1887 3.7141 3.8023 0.8509 3.6612 19.5179 17.8919 30.4220 0.1478 0.5057 86.8945 17.8965 44.1259 41.3812 57.0791 6.8797 108.4606 20.9243 22.7352 21.0293 68.6332 7.9131 96.2972 15.3228 23.6807 24.8040 3.9617 3.0973</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">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 1 1 1 1</array>
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</module>
