<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000222141</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.87721"
                        y3="2.0718"
                        z3="-0.25638"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.65147"
                        y3="-1.05658"
                        z3="1.14129"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.05695"
                        y3="-0.34616"
                        z3="-0.9779"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.01754"
                        y3="-0.73208"
                        z3="-0.50283"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.5840"
                        y3="-0.29671"
                        z3="-0.26263"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.07848"
                        y3="0.47587"
                        z3="0.18939"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.71083"
                        y3="-1.13688"
                        z3="0.4469"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.11201"
                        y3="0.93698"
                        z3="-0.73593"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.29522"
                        y3="-0.85677"
                        z3="-2.00599"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.99353"
                        y3="0.24191"
                        z3="0.16873"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.50162"
                        y3="0.90373"
                        z3="0.46214"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.38842"
                        y3="-0.75388"
                        z3="0.67365"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.79009"
                        y3="1.32373"
                        z3="-0.50906"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.49202"
                        y3="-0.20992"
                        z3="0.0789"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.58901"
                        y3="-2.17587"
                        z3="1.00313"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.01038"
                        y3="-1.67156"
                        z3="1.12408"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.1719"
                        y3="-1.74293"
                        z3="-0.04179"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.06317"
                        y3="-2.09511"
                        z3="0.82553"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.7811"
                        y3="1.60035"
                        z3="-1.28204"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.57918"
                        y3="-1.53348"
                        z3="-2.48675"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.30067"
                        y3="-1.25009"
                        z3="-2.19071"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.22367"
                        y3="0.10935"
                        z3="-2.51765"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.9431"
                        y3="1.24296"
                        z3="-0.27365"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.02773"
                        y3="-0.10573"
                        z3="0.07208"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.77588"
                        y3="0.34726"
                        z3="1.23794"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.63302"
                        y3="1.21141"
                        z3="1.53211"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.28344"
                        y3="-1.41183"
                        z3="1.22948"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.43159"
                        y3="2.29168"
                        z3="-0.86463"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.95896"
                        y3="1.87397"
                        z3="-1.22523"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.27477"
                        y3="-2.81113"
                        z3="1.85128"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.39318"
                        y3="-2.67624"
                        z3="0.03831"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.72812"
                        y3="-2.49916"
                        z3="1.17151"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.28632"
                        y3="-1.04559"
                        z3="0.26118"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.14751"
                        y3="-1.05751"
                        z3="2.02384"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="C13H18O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</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/C13H18O3/c1-4-16-13(15)12(14)11-7-5-10(6-8-11)9(2)3/h5-9,12,14H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,10,15,7,8,12,13,4,5,6,11,14,1,3,2/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.1/rA:34OOO1CC3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s4;s4;s1s6;s6s7;s6s8;s2s3s11;s2;s15;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s1;s15;s15;s16;s16;s16;/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-28723.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=000222141.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">000222141</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 12 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="34">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="34">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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="34">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 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">11 29 14 15 14 5 9 10 17 7 8 11 12 13 12 18 13 19 20 21 22 23 24 25 14 26 27 28 16 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4219 0.9922 1.3678 1.4666 1.206 1.5173 1.5337 1.5337 1.1217 1.4042 1.4031 1.5109 1.4017 1.4004 1.3953 1.0889 1.3959 1.089 1.0963 1.0953 1.0956 1.0956 1.0953 1.0962 1.5388 1.1211 1.0924 1.0917 1.513 1.1053 1.1043 1.0965 1.1012 1.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">11 14 5 5 5 9 9 10 4 4 7 11 11 12 5 5 12 5 5 13 4 4 4 20 20 21 4 4 4 23 23 24 1 1 1 6 6 14 6 6 7 6 6 8 2 2 3 2 2 2 16 16 30 15 15 15 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">29 15 9 10 17 10 17 17 7 8 8 12 13 13 12 18 18 13 19 19 20 21 22 21 22 22 23 24 25 24 25 25 6 14 26 14 26 26 7 27 27 8 28 28 3 11 11 16 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">110.5735 118.2781 110.4593 110.4683 108.8763 111.4429 107.7382 107.7433 119.7226 121.1106 119.1666 119.9888 120.1846 119.7939 120.4791 120.0676 119.4532 120.4864 119.8719 119.6414 111.2073 111.1417 111.9754 107.6948 107.2707 107.3288 111.9724 111.1403 111.2088 107.3274 107.2706 107.6994 112.9687 107.3768 103.0548 110.8748 111.1261 111.1542 120.0242 119.9567 120.0191 120.045 119.7075 120.2439 123.7838 109.2414 126.9748 109.7932 100.6377 108.3454 113.4097 112.7958 111.0745 111.5184 111.2375 111.6704 107.3926 107.7537 107.0353</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">29 29 29 15 15 14 14 14 9 9 10 10 17 17 5 5 5 10 10 10 17 17 17 5 5 5 9 9 9 17 17 17 4 4 8 8 4 4 7 7 12 12 12 13 13 13 11 11 13 13 11 11 12 12 5 5 18 18 5 5 19 19 1 1 6 6 26 26 2 2 2 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">11 11 11 14 14 15 15 15 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">6 14 26 3 11 16 30 31 7 8 7 8 7 8 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 18 12 18 13 19 13 19 1 14 26 1 14 26 7 27 7 27 8 28 8 28 6 27 6 27 6 28 6 28 2 3 2 3 2 3 32 33 34 32 33 34 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-70.1813 52.3765 169.8109 1.6544 -178.3028 76.3788 -163.8043 -47.2054 -118.3112 61.8195 117.9276 -61.9417 -0.1976 179.9331 55.3199 175.2937 -64.6789 178.5168 -61.5094 58.518 -63.4884 56.4854 176.5128 64.6062 -175.371 -55.3914 -58.5855 61.4372 -178.5831 -176.5773 -56.5545 63.4252 179.8236 -0.2045 -0.3045 179.6674 -179.9145 0.2609 0.2155 -179.6092 171.2812 50.698 -73.4557 -10.8024 -131.3857 104.4606 178.6219 -1.3222 0.6974 -179.2467 -178.7064 0.6073 -0.7861 178.5277 -0.1513 179.7927 179.8766 -0.1794 0.3295 -178.9805 -179.8455 0.8445 148.9295 -31.026 -87.225 92.8195 36.9126 -143.0428 171.7096 -68.4258 51.0879 60.0189 179.8835 -60.6028 -67.353 52.5116 172.0253</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 8778 NPrTT= 44346 LenC2= 7777 LenP2D= 25264.</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= 196 RedAO= T EigKep= 6.09D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 14 out of a maximum of 180</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="96">0.00105 0.00199 0.00321 0.00327 0.00518 0.00581 0.00786 0.01032 0.01423 0.01533 0.02029 0.02058 0.02087 0.02098 0.02111 0.02117 0.02135 0.02276 0.03809 0.04119 0.04873 0.05088 0.05415 0.05473 0.05498 0.05533 0.05539 0.05659 0.05671 0.05844 0.05963 0.06704 0.08153 0.11730 0.13747 0.14833 0.15444 0.15709 0.15997 0.16000 0.16000 0.16000 0.16001 0.16003 0.16003 0.16009 0.16023 0.16042 0.16184 0.16510 0.18247 0.18522 0.20177 0.22010 0.22621 0.22819 0.23416 0.24488 0.24999 0.25414 0.25491 0.26432 0.28994 0.29176 0.30376 0.30568 0.30758 0.31352 0.31432 0.31540 0.33125 0.33249 0.33617 0.33938 0.34083 0.34106 0.34124 0.34175 0.34203 0.34204 0.34397 0.34624 0.34681 0.34898 0.34938 0.36214 0.41645 0.41690 0.42478 0.45135 0.45261 0.45755 0.46687 0.48860 0.51010 0.89884</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.94673517D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00121766 0.00000079</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000047 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="170">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 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="170">2.74985 1.88516 2.60396 2.84237 2.37476 2.89367 2.93350 2.93371 2.09580 2.67975 2.68137 2.91289 2.67542 2.67221 2.66853 2.07364 2.66660 2.07269 2.08787 2.09006 2.08993 2.08997 2.09012 2.08782 2.91173 2.08722 2.07111 2.06769 2.89064 2.08110 2.08568 2.08962 2.08370 2.08518 1.87141 2.03925 1.94757 1.94783 1.87645 1.93334 1.87782 1.87711 2.10956 2.11766 2.05595 2.11026 2.09553 2.07725 2.11748 2.08119 2.08451 2.11635 2.08962 2.07719 1.94101 1.93023 1.93703 1.89149 1.88082 1.88120 1.93802 1.93010 1.94080 1.88110 1.88062 1.89109 1.96641 1.88728 1.87315 1.92691 1.91315 1.89490 2.09850 2.09111 2.09355 2.10080 2.07245 2.10965 2.17906 1.96424 2.13986 1.92773 1.80309 1.88918 1.96167 1.94963 1.92598 1.91106 1.93597 1.93724 1.88743 1.88813 1.90270 -1.72752 0.40700 2.44811 -0.02988 3.10427 1.51694 -2.66484 -0.62252 -2.06475 1.08163 2.04491 -1.09189 -0.00956 3.13682 0.99738 3.09993 -1.09626 -3.10419 -1.00164 1.08536 -1.05699 1.04557 3.13256 1.10295 -3.09279 -0.99097 -1.07852 1.00892 3.11075 -3.12616 -1.03872 1.06311 3.14087 -0.00297 -0.00535 3.13400 3.13899 0.00535 0.00204 -3.13159 -2.99651 1.17463 -0.91201 0.12641 -1.98563 2.21091 3.13173 -0.01752 0.00862 -3.14063 -3.13516 -0.01916 -0.01189 3.10412 0.00003 -3.13390 -3.13932 0.00994 0.00662 -3.10884 3.14031 0.02486 2.78142 -0.36743 -1.34323 1.79111 0.75441 -2.39444 3.06007 -1.14140 0.97670 1.05649 3.13820 -1.02689 -1.11944 0.96227 3.08037</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="170">-0.00002 0.00000 -0.00014 0.00005 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="170">0.00007 0.00003 -0.00018 0.00007 -0.00009 0.00000 -0.00006 0.00003 0.00001 -0.00002 -0.00002 0.00015 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 -0.00005 0.00001 -0.00001 -0.00004 0.00003 -0.00001 0.00003 0.00019 0.00012 -0.00012 0.00002 0.00004 -0.00006 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00010 -0.00005 -0.00004 -0.00005 -0.00002 0.00008 0.00001 0.00002 -0.00003 -0.00005 -0.00001 0.00013 -0.00014 -0.00034 -0.00002 0.00040 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00005 0.00002 -0.00007 0.00005 -0.00018 -0.00010 0.00010 0.00003 0.00009 0.00020 -0.00005 0.00001 -0.00009 0.00000 -0.00008 0.00124 0.00090 0.00136 -0.00013 -0.00035 -0.00040 -0.00036 -0.00040 -0.00097 -0.00083 -0.00102 -0.00088 -0.00096 -0.00082 -0.00026 -0.00031 -0.00029 -0.00030 -0.00035 -0.00033 -0.00031 -0.00036 -0.00034 0.00013 0.00019 0.00018 0.00003 0.00009 0.00009 0.00008 0.00014 0.00013 0.00026 0.00017 0.00013 0.00003 -0.00018 -0.00016 -0.00004 -0.00002 -0.00006 0.00002 -0.00025 0.00018 0.00025 -0.00002 0.00017 0.00016 -0.00007 -0.00008 -0.00008 -0.00016 0.00015 0.00007 -0.00007 -0.00006 0.00002 0.00003 -0.00009 -0.00001 -0.00011 -0.00003 -0.00064 -0.00086 -0.00077 -0.00099 -0.00075 -0.00097 0.00012 0.00011 -0.00001 0.00026 0.00025 0.00013 0.00005 0.00003 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="170">-0.00008 0.00000 -0.00020 0.00016 0.00010 0.00004 -0.00006 0.00001 -0.00001 0.00000 0.00003 0.00010 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 0.00011 -0.00005 0.00001 0.00001 -0.00007 -0.00002 0.00001 0.00002 0.00000 0.00002 -0.00017 -0.00008 0.00013 -0.00012 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00005 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00008 -0.00005 -0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00013 -0.00014 -0.00002 0.00002 -0.00003 0.00003 0.00004 -0.00004 -0.00009 0.00003 0.00006 -0.00001 0.00000 0.00001 -0.00019 -0.00026 -0.00017 0.00003 0.00029 -0.00036 -0.00032 -0.00037 -0.00095 -0.00084 -0.00097 -0.00086 -0.00087 -0.00075 0.00012 0.00011 0.00009 0.00006 0.00005 0.00003 0.00005 0.00005 0.00003 0.00004 0.00006 0.00004 -0.00004 -0.00003 -0.00004 -0.00007 -0.00005 -0.00006 -0.00002 0.00016 -0.00013 0.00005 -0.00012 -0.00019 0.00000 -0.00008 0.00077 0.00080 0.00082 0.00072 0.00076 0.00077 0.00004 0.00001 0.00008 0.00006 -0.00017 -0.00003 -0.00022 -0.00008 0.00009 0.00012 -0.00009 -0.00006 0.00018 0.00004 0.00025 0.00011 0.00011 0.00037 0.00006 0.00031 -0.00001 0.00024 0.00031 0.00025 0.00032 0.00028 0.00022 0.00029 0.00028 0.00022 0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="170">-0.00001 0.00002 -0.00038 0.00023 0.00001 0.00004 -0.00012 0.00004 0.00001 -0.00001 0.00001 0.00024 -0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00007 -0.00006 0.00001 0.00001 -0.00012 -0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00014 0.00011 0.00024 -0.00025 0.00000 0.00006 -0.00004 -0.00002 -0.00001 -0.00004 0.00005 -0.00005 0.00000 0.00005 -0.00003 0.00004 0.00000 -0.00002 -0.00004 0.00005 0.00002 0.00001 0.00016 -0.00006 -0.00005 -0.00009 -0.00002 0.00008 -0.00002 0.00003 -0.00002 -0.00005 -0.00004 0.00015 -0.00006 -0.00039 -0.00006 0.00043 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00007 0.00014 -0.00022 0.00003 -0.00016 -0.00013 0.00013 0.00007 0.00005 0.00012 -0.00002 0.00007 -0.00011 0.00000 -0.00007 0.00105 0.00064 0.00119 -0.00010 -0.00007 -0.00075 -0.00068 -0.00076 -0.00192 -0.00166 -0.00200 -0.00174 -0.00183 -0.00157 -0.00014 -0.00020 -0.00020 -0.00024 -0.00030 -0.00030 -0.00026 -0.00032 -0.00031 0.00017 0.00024 0.00022 -0.00001 0.00006 0.00005 0.00002 0.00009 0.00007 0.00025 0.00033 -0.00001 0.00008 -0.00030 -0.00035 -0.00004 -0.00010 0.00071 0.00082 0.00057 0.00090 0.00101 0.00076 0.00020 0.00016 0.00002 -0.00002 -0.00025 -0.00020 -0.00007 -0.00001 0.00002 0.00006 -0.00006 -0.00002 0.00008 0.00003 0.00014 0.00008 -0.00052 -0.00049 -0.00072 -0.00069 -0.00076 -0.00073 0.00043 0.00036 0.00031 0.00054 0.00047 0.00042 0.00032 0.00025 0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="170">2.74984 1.88518 2.60359 2.84260 2.37477 2.89371 2.93338 2.93375 2.09581 2.67973 2.68138 2.91313 2.67540 2.67221 2.66857 2.07363 2.66659 2.07267 2.08789 2.09006 2.08994 2.08998 2.09013 2.08783 2.91180 2.08715 2.07111 2.06769 2.89052 2.08108 2.08569 2.08960 2.08373 2.08519 1.87127 2.03936 1.94781 1.94758 1.87645 1.93340 1.87779 1.87709 2.10955 2.11763 2.05599 2.11021 2.09553 2.07729 2.11744 2.08123 2.08451 2.11633 2.08958 2.07724 1.94103 1.93023 1.93719 1.89143 1.88076 1.88111 1.93800 1.93018 1.94079 1.88113 1.88060 1.89104 1.96637 1.88743 1.87309 1.92653 1.91309 1.89532 2.09848 2.09112 2.09356 2.10077 2.07244 2.10969 2.17913 1.96439 2.13964 1.92776 1.80293 1.88904 1.96180 1.94969 1.92603 1.91117 1.93595 1.93732 1.88732 1.88814 1.90264 -1.72647 0.40764 2.44930 -0.02998 3.10420 1.51619 -2.66552 -0.62328 -2.06668 1.07997 2.04291 -1.09363 -0.01139 3.13525 0.99724 3.09973 -1.09646 -3.10443 -1.00194 1.08506 -1.05724 1.04525 3.13225 1.10312 -3.09255 -0.99074 -1.07853 1.00899 3.11080 -3.12615 -1.03863 1.06318 3.14112 -0.00264 -0.00536 3.13407 3.13869 0.00499 0.00200 -3.13170 -2.99580 1.17545 -0.91144 0.12731 -1.98462 2.21167 3.13194 -0.01735 0.00864 -3.14065 -3.13542 -0.01935 -0.01196 3.10410 0.00005 -3.13384 -3.13938 0.00992 0.00670 -3.10881 3.14045 0.02494 2.78090 -0.36792 -1.34395 1.79042 0.75365 -2.39516 3.06050 -1.14104 0.97701 1.05703 3.13867 -1.02647 -1.11911 0.96253 3.08057</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">0.000141 0.000015 0.003945 0.001218</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">-1.131629e-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="34">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 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">11 29 14 15 14 5 9 10 17 7 8 11 12 13 12 18 13 19 20 21 22 23 24 25 14 26 27 28 16 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4552 0.9976 1.378 1.5041 1.2567 1.5313 1.5523 1.5525 1.109 1.4181 1.4189 1.5414 1.4158 1.4141 1.4121 1.0973 1.4111 1.0968 1.1049 1.106 1.1059 1.106 1.106 1.1048 1.5408 1.1045 1.096 1.0942 1.5297 1.1013 1.1037 1.1058 1.1026 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">11 14 5 5 5 9 9 10 4 4 7 11 11 12 5 5 12 5 5 13 4 4 4 20 20 21 4 4 4 23 23 24 1 1 1 6 6 14 6 6 7 6 6 8 2 2 3 2 2 2 16 16 30 15 15 15 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">29 15 9 10 17 10 17 17 7 8 8 12 13 13 12 18 18 13 19 19 20 21 22 21 22 22 23 24 25 24 25 25 6 14 26 14 26 26 7 27 27 8 28 28 3 11 11 16 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">107.2239 116.8404 111.5874 111.6022 107.5126 110.7722 107.5913 107.5505 120.869 121.3332 117.7972 120.909 120.0651 119.0174 121.3226 119.2435 119.4338 121.2578 119.7265 119.0142 111.2115 110.5938 110.9835 108.3744 107.7628 107.7847 111.0403 110.5867 111.1999 107.7793 107.7515 108.3513 112.667 108.1329 107.3235 110.4041 109.6152 108.5696 120.235 119.812 119.9515 120.3667 118.7429 120.8739 124.851 112.5428 122.6047 110.4508 103.3095 108.2418 112.3953 111.7053 110.3506 109.4955 110.9229 110.9959 108.1417 108.182 109.0169</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">29 29 29 15 15 14 14 14 9 9 10 10 17 17 5 5 5 10 10 10 17 17 17 5 5 5 9 9 9 17 17 17 4 4 8 8 4 4 7 7 12 12 12 13 13 13 11 11 13 13 11 11 12 12 5 5 18 18 5 5 19 19 1 1 6 6 26 26 2 2 2 30 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">11 11 11 14 14 15 15 15 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">6 14 26 3 11 16 30 31 7 8 7 8 7 8 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 18 12 18 13 19 13 19 1 14 26 1 14 26 7 27 7 27 8 28 8 28 6 27 6 27 6 28 6 28 2 3 2 3 2 3 32 33 34 32 33 34 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-98.9796 23.3192 140.2664 -1.712 177.8614 86.9142 -152.6839 -35.6677 -118.3015 61.973 117.1646 -62.5609 -0.5479 179.7267 57.1455 177.6129 -62.8109 -177.8571 -57.3897 62.1865 -60.5608 59.9065 179.4827 63.1944 -177.2038 -56.7781 -61.7946 57.8071 178.2328 -179.1159 -59.5142 60.9115 179.9587 -0.1701 -0.3064 179.5648 179.8506 0.3064 0.1171 -179.4272 -171.6876 67.3014 -52.2545 7.2426 -113.7684 126.6757 179.4351 -1.0036 0.4939 -179.9448 -179.6316 -1.0977 -0.6813 177.8527 0.0014 -179.5593 -179.8695 0.5698 0.3791 -178.1233 179.9265 1.4241 159.3635 -21.052 -76.9617 102.6228 43.2244 -137.1912 175.3292 -65.3976 55.9606 60.5321 179.8054 -58.8364 -64.139 55.1342</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.877213"
                                 y3="2.0718"
                                 z3="-0.256378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.651467"
                                 y3="-1.056583"
                                 z3="1.141291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.056952"
                                 y3="-0.346162"
                                 z3="-0.977903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.017542"
                                 y3="-0.732078"
                                 z3="-0.502834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.5840"
                                 y3="-0.296705"
                                 z3="-0.262634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.078479"
                                 y3="0.475867"
                                 z3="0.189394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.710832"
                                 y3="-1.136878"
                                 z3="0.446902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.112014"
                                 y3="0.936983"
                                 z3="-0.73593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.295223"
                                 y3="-0.856767"
                                 z3="-2.005993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.993534"
                                 y3="0.241911"
                                 z3="0.168727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.50162"
                                 y3="0.903734"
                                 z3="0.462141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.388422"
                                 y3="-0.753884"
                                 z3="0.67365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.790087"
                                 y3="1.323726"
                                 z3="-0.509062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.492023"
                                 y3="-0.209915"
                                 z3="0.078898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.589008"
                                 y3="-2.175871"
                                 z3="1.003125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.01038"
                                 y3="-1.671557"
                                 z3="1.124082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.171904"
                                 y3="-1.742928"
                                 z3="-0.041785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.063173"
                                 y3="-2.095108"
                                 z3="0.825529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.781098"
                                 y3="1.600345"
                                 z3="-1.282038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.579184"
                                 y3="-1.533479"
                                 z3="-2.486747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.300668"
                                 y3="-1.250095"
                                 z3="-2.190706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.223674"
                                 y3="0.109352"
                                 z3="-2.517648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.943102"
                                 y3="1.242963"
                                 z3="-0.273652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.027728"
                                 y3="-0.105733"
                                 z3="0.072084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.775884"
                                 y3="0.347257"
                                 z3="1.23794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.633023"
                                 y3="1.211408"
                                 z3="1.532113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.28344"
                                 y3="-1.411829"
                                 z3="1.229477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.431591"
                                 y3="2.291678"
                                 z3="-0.864634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.958962"
                                 y3="1.873974"
                                 z3="-1.225232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.27477"
                                 y3="-2.811125"
                                 z3="1.851284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.39318"
                                 y3="-2.676243"
                                 z3="0.038314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.728115"
                                 y3="-2.499156"
                                 z3="1.171509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.286318"
                                 y3="-1.045593"
                                 z3="0.26118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.147511"
                                 y3="-1.057507"
                                 z3="2.023837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O3/c1-4-16-13(15)12(14)11-7-5-10(6-8-11)9(2)3/h5-9,12,14H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,10,15,7,8,12,13,4,5,6,11,14,1,3,2/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.1/rA:34OOO1CC3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s4;s4;s1s6;s6s7;s6s8;s2s3s11;s2;s15;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s1;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.512795 0.000000 2.785484 2.271585 0.000000 6.532274 6.876346 7.100922 0.000000 5.050968 5.473439 5.686334 1.517329 0.000000 2.445641 3.142416 3.302971 4.326164 2.808913 0.000000 4.864595 4.417949 5.038558 2.527206 1.404192 2.422579 0.000000 4.175130 5.494453 5.331343 2.543843 1.403127 2.422212 2.420937 0.000000 7.052420 7.629012 7.441247 1.533669 2.506243 5.071973 3.574106 3.097903 0.000000 7.122947 7.815242 8.152970 1.533691 2.506399 5.077448 3.571354 3.099143 2.534588 0.000000 1.421871 2.371969 2.460696 5.836798 4.319565 1.510891 3.805808 3.807208 6.541746 6.535375 0.000000 3.739324 3.090508 3.842456 3.815115 2.430268 1.401709 1.395302 2.795839 4.738583 4.738524 2.522834 0.000000 2.781718 4.498203 4.219958 3.826596 2.429948 1.400397 2.795749 1.395898 4.391051 4.393027 2.524193 2.424171 0.000000 2.386760 1.367826 1.206042 6.556333 5.088240 2.511514 4.319569 4.814195 7.129649 7.499719 1.538827 2.991086 3.670150 0.000000 4.749663 1.466587 2.748707 7.887462 6.575670 4.474113 5.429290 6.724271 8.541424 8.955552 3.759497 4.236809 5.806062 2.433630 0.000000 5.072980 2.437819 3.160838 9.221326 7.841416 5.459736 6.776367 7.809777 9.851675 10.229974 4.402464 5.494732 6.729361 3.093692 1.513031 0.000000 7.154720 6.959104 7.421835 1.121700 2.159114 4.800234 2.581276 3.450639 2.158379 2.158466 6.280735 3.975524 4.589052 6.839051 7.842897 9.256278 0.000000 5.836119 4.837982 5.703232 2.727995 2.165551 3.406061 1.088902 3.410882 3.812224 3.805268 4.672564 2.150986 3.884624 4.986103 5.655547 7.092509 2.307165 0.000000 4.793132 6.514948 6.161511 2.752481 2.162598 3.406867 3.409852 1.089016 2.975581 2.974044 4.676441 3.884843 2.153633 5.738902 7.749840 8.786460 3.827537 4.314351 0.000000 6.909765 7.225725 6.908302 2.184104 2.732523 4.957590 3.500618 3.364689 1.096255 3.493413 6.360072 4.558162 4.455774 6.722642 7.998428 9.318678 2.524485 3.685768 3.450959 0.000000 8.142394 8.624158 8.493397 2.182582 3.465068 6.130175 4.456088 4.131247 1.095329 2.808440 7.612339 5.707970 5.458738 8.182855 9.491257 10.838965 2.476864 4.504786 3.911383 1.769591 0.000000 6.795982 7.874948 7.455590 2.193164 2.817535 5.096168 4.081179 2.884198 1.095580 2.797654 6.503013 5.063469 4.159164 7.207258 8.868827 10.084720 3.092494 4.550191 2.414709 1.764997 1.764909 0.000000 6.870514 8.060239 8.186706 2.193165 2.817102 5.100894 4.078040 2.884854 2.798146 1.095604 6.495453 5.062597 4.160466 7.583946 9.279843 10.465175 3.092580 4.543667 2.412224 3.803510 3.165168 2.614989 0.000000 8.205951 8.796348 9.148316 2.182587 3.465223 6.134964 4.454137 4.131944 2.807851 1.095333 7.606724 5.708218 5.460217 8.520391 9.880988 11.198140 2.477389 4.499221 3.909598 3.818565 2.637878 3.163477 1.764916 0.000000 7.033544 7.559474 8.169707 2.184111 2.733270 4.967980 3.496132 3.367513 3.493395 1.096214 6.349692 4.558592 4.460054 7.380806 8.740294 9.992974 2.524156 3.673422 3.449593 4.340801 3.818710 3.803416 1.764982 1.769614 0.000000 1.999651 2.516695 3.279295 6.312451 4.824811 2.181862 4.227706 4.386870 7.206916 6.834472 1.121058 2.947129 3.170248 2.206779 3.947070 4.459206 6.700928 5.009409 5.249303 7.131111 8.245875 7.205275 6.819619 7.909087 6.473591 0.000000 4.108960 2.396149 3.701424 4.686300 3.419373 2.164989 2.159894 3.888180 5.633872 5.630853 2.726646 1.092352 3.414416 2.765189 3.400261 4.735243 4.644978 2.477224 4.977177 5.361435 6.550273 6.055495 6.051781 6.547999 5.356418 2.965524 0.000000 2.397686 4.973915 4.375039 4.704577 3.419795 2.160629 3.887362 2.162310 5.113028 5.106927 2.724706 3.412276 1.091733 3.961785 6.293865 7.019777 5.562829 4.976204 2.484422 5.212525 6.165268 4.677061 4.669346 6.159689 5.203314 3.342755 4.314225 0.000000 0.992218 3.829903 2.489128 6.559875 5.126104 2.737168 5.032758 4.205974 6.868869 7.276259 1.999439 4.002699 2.893604 2.515453 4.901415 5.234617 7.215958 6.011389 4.748291 6.623686 7.962046 6.558141 6.995868 8.330035 7.331864 2.854502 4.430516 2.453416 0.000000 5.498942 1.992740 3.758695 7.939907 6.716855 4.876727 5.443493 7.054037 8.717964 8.973120 4.344417 4.363260 6.260295 3.243507 1.105290 2.199950 7.757429 5.482562 8.121103 8.211430 9.607946 9.156605 9.406615 9.849932 8.669752 4.356372 3.360466 6.866726 5.757296 0.000000 4.992886 2.095231 2.564181 7.680587 6.440454 4.576665 5.346731 6.630386 8.160957 8.880856 4.071101 4.289479 5.813699 2.626120 1.104346 2.191717 7.622860 5.543394 7.625893 7.503046 9.087652 8.503467 9.216892 9.765356 8.792853 4.521440 3.562035 6.334385 4.935383 1.821833 0.000000 6.145075 3.398190 4.048514 10.045089 8.717730 6.460162 7.597288 8.770006 10.642428 11.111831 5.472305 6.380115 7.741169 4.111778 2.169941 1.096500 10.002717 7.809425 9.758714 10.046949 11.597357 10.929423 11.400299 12.047284 10.883036 5.537879 5.552488 8.064735 6.251012 2.564824 2.601425 0.000000 4.648441 2.777977 2.644731 9.340440 7.923201 5.426010 7.000210 7.723998 9.847927 10.360578 4.261948 5.697183 6.567316 2.922271 2.169994 1.101169 9.488732 7.445468 8.629352 9.294421 10.869123 9.974755 10.495931 11.354591 10.204999 4.478380 5.108866 6.715603 4.669539 3.113175 2.508518 1.771081 0.000000 5.068214 2.647475 3.726512 9.512527 8.098335 5.604597 7.037748 8.018417 10.268644 10.390896 4.424690 5.706290 6.880474 3.398943 2.172906 1.097917 9.570167 7.382853 8.991987 9.834995 11.267826 10.478824 10.601466 11.384251 10.053097 4.212053 4.941228 7.119458 5.414506 2.571402 3.104881 1.772545 1.768154 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2111136 0.2268343 0.2081417</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.96219 -9.91049 -9.90518 -9.90502 -9.89946 -9.89861 -9.89791 -9.89789 -9.89424 -9.87851 -9.87843 -1.03948 -0.96164 -0.94648 -0.78865 -0.73826 -0.71798 -0.68478 -0.67755 -0.63777 -0.61665 -0.59652 -0.55779 -0.54457 -0.51442 -0.50420 -0.48623 -0.47127 -0.43523 -0.42831 -0.42664 -0.40763 -0.40624 -0.39093 -0.38865 -0.37895 -0.37111 -0.36967 -0.36660 -0.35234 -0.34175 -0.33931 -0.33081 -0.31825 -0.30876 -0.30266 -0.29646 -0.28722 -0.28076 -0.27843 -0.26652 -0.24958 -0.22871 -0.22703 -0.21081</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.04613 -0.03659 -0.02640 0.04969 0.05783 0.08632 0.09094 0.09422 0.10058 0.10826 0.11303 0.11385 0.12410 0.13610 0.14598 0.14883 0.15161 0.16190 0.16815 0.16894 0.17284 0.18205 0.18592 0.19123 0.19483 0.19854 0.20196 0.20457 0.21022 0.22376 0.22554 0.22893 0.24674 0.25316 0.26308 0.26764 0.27667 0.28022 0.28139 0.28695 0.29676 0.30150 0.31312 0.32164 0.33098 0.33555 0.34672 0.36146 0.37215 0.37503 0.38068 0.39013 0.39754 0.40132 0.40735 0.41761 0.42642 0.42965 0.44307 0.44910 0.46175 0.46420 0.46874 0.48512 0.50950 0.51004 0.51991 0.54935 0.56861 0.58248 0.59300 0.62112 0.62760 0.65693 0.66152 0.68920 0.70504 0.71246 0.75300 0.77901 0.79921 0.80906 0.81076 0.84098 0.86255 0.86993 0.88355 0.89165 0.91067 0.91619 0.94148 0.95928 0.97760 0.99920 1.00934 1.02098 1.04755 1.06270 1.06538 1.07377 1.09366 1.10092 1.10675 1.11934 1.12351 1.13356 1.14118 1.16075 1.19096 1.23509 1.24385 1.25247 1.29120 1.35200 1.38343 1.42562 1.50411 1.67283 1.73862 1.75146 22.31739 22.45535 22.48207 22.53887 22.57770 22.59293 22.61769 22.63094 22.63341 22.67860 22.69572 22.75294 22.81649 41.50440 41.52721 41.54132</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="196">1.13229 0.85951 0.94398 0.89444 1.33301 1.11246 1.01822 0.51658 0.38758 0.22640 1.13235 0.85931 0.94777 0.88553 1.18343 1.07736 1.18249 0.39774 0.24173 0.35014 1.13245 0.85922 0.97412 0.82963 1.09870 1.21028 1.10509 0.33823 0.40510 0.24507 1.17429 0.81409 0.72280 0.59966 0.86308 0.89741 0.87101 0.06462 0.16480 0.06003 1.17440 0.81393 0.75837 0.38496 0.90292 0.88928 0.79777 -0.13339 -0.22370 0.06214 1.17434 0.81392 0.75482 0.39377 0.88321 0.90493 0.82496 -0.09355 -0.12687 0.09957 1.17436 0.81398 0.75054 0.55160 0.91587 0.90508 0.80970 0.11979 0.21959 0.21938 1.17433 0.81398 0.75014 0.53696 0.92119 0.90154 0.81409 0.13467 0.11752 0.23404 1.17424 0.81430 0.72776 0.68113 0.92529 0.92592 0.86713 0.23261 0.23208 0.12654 1.17424 0.81430 0.72775 0.68127 0.90066 0.89973 0.91801 0.18869 0.17666 0.22565 1.17435 0.81394 0.74005 0.61493 0.89890 0.77855 0.91159 0.05871 0.08601 0.21707 1.17434 0.81398 0.74970 0.54933 0.92784 0.89786 0.81077 0.09467 0.11995 0.23185 1.17435 0.81398 0.74778 0.56883 0.91203 0.91639 0.80309 0.08576 0.20891 0.21984 1.17457 0.81384 0.80748 0.24344 0.81783 0.83575 0.81960 0.10557 0.10189 0.08161 1.17442 0.81420 0.75318 0.59205 0.82552 0.77651 0.98620 0.05575 0.09884 0.18547 1.17419 0.81439 0.72764 0.67114 0.86719 0.92715 0.94294 0.11503 0.21329 0.22875 0.51343 0.28119 0.52035 0.23980 0.52026 0.24234 0.51424 0.25484 0.51528 0.26813 0.51553 0.27080 0.51550 0.27078 0.51525 0.26834 0.51424 0.25479 0.50362 0.22721 0.51567 0.22301 0.51422 0.22020 0.48021 0.16458 0.51524 0.26424 0.51170 0.25895 0.51028 0.26598 0.50843 0.23264 0.51001 0.25791</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6987 -2.4572 0.7473</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6617</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.6045 -92.6827 -96.3864</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.1998 7.0509 -6.2509</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.2867 -0.7915 -4.4952 -7.1998 7.0509 -6.2509</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">37.8963 39.6332 4.0929 14.8908 -15.1616 19.0817 12.7365 29.1947 0.1752 -7.5266</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5380.6017 -926.2021 -589.7963 103.3408 -308.6444 128.2025 62.9242 -435.5927 94.3788 -1029.6041 -1047.2001 -225.2231 -18.5817 -129.5701 73.2300</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="1.814471"
                                 y3="2.320274"
                                 z3="-0.017115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.632623"
                                 y3="-1.072696"
                                 z3="0.985327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.176214"
                                 y3="0.143271"
                                 z3="-0.933784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.04362"
                                 y3="-0.748148"
                                 z3="-0.436975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.609857"
                                 y3="-0.284375"
                                 z3="-0.164935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.071932"
                                 y3="0.573426"
                                 z3="0.349497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.790341"
                                 y3="-0.964772"
                                 z3="0.771199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.058585"
                                 y3="0.839489"
                                 z3="-0.833045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.233878"
                                 y3="-1.177879"
                                 z3="-1.91647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.08031"
                                 y3="0.337602"
                                 z3="-0.041334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.510471"
                                 y3="1.051935"
                                 z3="0.628164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.466611"
                                 y3="-0.54589"
                                 z3="1.028844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.738166"
                                 y3="1.267366"
                                 z3="-0.578832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.52935"
                                 y3="0.006607"
                                 z3="0.134909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.565703"
                                 y3="-2.177148"
                                 z3="0.570703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.98819"
                                 y3="-1.883315"
                                 z3="1.050338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.2326"
                                 y3="-1.637958"
                                 z3="0.197466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.195184"
                                 y3="-1.832728"
                                 z3="1.306801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.667783"
                                 y3="1.394862"
                                 z3="-1.556549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.524459"
                                 y3="-1.977867"
                                 z3="-2.194768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.261919"
                                 y3="-1.549575"
                                 z3="-2.08449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.066742"
                                 y3="-0.325531"
                                 z3="-2.601072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.953129"
                                 y3="1.249857"
                                 z3="-0.65352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.110598"
                                 y3="-0.033095"
                                 z3="-0.19763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.971616"
                                 y3="0.626045"
                                 z3="1.019624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.650112"
                                 y3="1.193862"
                                 z3="1.714578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.149457"
                                 y3="-1.092734"
                                 z3="1.751755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.329583"
                                 y3="2.15291"
                                 z3="-1.074901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.314742"
                                 y3="2.113017"
                                 z3="-0.854938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.135271"
                                 y3="-3.067777"
                                 z3="1.054754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.517497"
                                 y3="-2.276107"
                                 z3="-0.527489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.642881"
                                 y3="-2.741874"
                                 z3="0.811576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.396362"
                                 y3="-0.990327"
                                 z3="0.548545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.012507"
                                 y3="-1.724924"
                                 z3="2.142071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O3/c1-4-16-13(15)12(14)11-7-5-10(6-8-11)9(2)3/h5-9,12,14H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,10,15,7,8,12,13,4,5,6,11,14,1,3,2/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.1/rA:34OOO1CC3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s4;s4;s1s6;s6s7;s6s8;s2s3s11;s2;s15;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s1;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.631323 0.000000 2.726530 2.336034 0.000000 6.626366 6.833776 7.291602 0.000000 5.136217 5.424772 5.852575 1.531263 0.000000 2.494459 3.109845 3.386505 4.393502 2.862246 0.000000 4.940408 4.429459 5.366693 2.565907 1.418061 2.451926 0.000000 4.225994 5.382412 5.281855 2.572514 1.418923 2.451182 2.429179 0.000000 7.240659 7.455221 7.590822 1.552344 2.550229 5.171235 3.638661 3.158399 0.000000 7.174230 7.907737 8.306890 1.552452 2.550542 5.172422 3.630466 3.163782 2.555242 0.000000 1.455158 2.429166 2.457652 5.934876 4.403617 1.541435 3.870778 3.862438 6.666692 6.663099 0.000000 3.809496 3.143990 4.194881 3.870985 2.467185 1.415772 1.412127 2.814300 4.823544 4.817888 2.573411 0.000000 2.817818 4.391435 4.088026 3.874073 2.466260 1.414074 2.812844 1.411102 4.470850 4.472983 2.561176 2.438496 0.000000 2.426360 1.377959 1.256668 6.640831 5.156164 2.531054 4.473049 4.762329 7.166059 7.618893 1.540820 3.174926 3.574297 0.000000 4.862011 1.504116 2.792763 7.807641 6.500869 4.452081 5.495203 6.534770 8.247304 9.025081 3.828088 4.373837 5.631109 2.456161 0.000000 5.374208 2.491992 3.365568 9.223573 7.858996 5.540429 6.846175 7.785745 9.713193 10.368168 4.570389 5.616407 6.735885 3.233529 1.529659 0.000000 7.230540 6.933364 7.703443 1.109050 2.144019 4.841728 2.597495 3.453410 2.163423 2.162978 6.356406 4.008301 4.610273 6.959344 7.825827 9.263399 0.000000 5.922627 4.897827 6.146276 2.762931 2.176088 3.441775 1.097321 3.426126 3.869700 3.853797 4.744861 2.172826 3.910127 5.203624 5.817927 7.188128 2.328009 0.000000 4.828752 6.375287 6.008879 2.781881 2.181692 3.437121 3.428730 1.096822 3.033346 3.038743 4.727408 3.911001 2.166935 5.639013 7.492716 8.726754 3.837085 4.340445 0.000000 7.191687 6.988705 7.140612 2.207164 2.797255 5.090816 3.581967 3.455513 1.104855 3.524109 6.519139 4.668261 4.572331 6.783372 7.613011 9.110699 2.517893 3.748203 3.537869 0.000000 8.326167 8.483807 8.682854 2.200191 3.509822 6.235494 4.533080 4.187492 1.106010 2.787275 7.745426 5.804757 5.537734 8.249321 9.239632 10.723957 2.504921 4.581036 3.959542 1.792864 0.000000 6.947358 7.635575 7.447150 2.205097 2.838832 5.161647 4.118598 2.918199 1.105944 2.831841 6.590196 5.117205 4.207872 7.148729 8.470115 9.886925 3.095447 4.587575 2.451094 1.785881 1.787062 0.000000 6.881221 8.100846 8.209099 2.205929 2.843150 5.168639 4.115536 2.928995 2.829535 1.105964 6.592421 5.117020 4.215660 7.625928 9.263562 10.561710 3.095612 4.577275 2.461563 3.851590 3.159090 2.657158 0.000000 8.269078 8.883922 9.317613 2.200224 3.509900 6.236256 4.524520 4.193324 2.790524 1.106046 7.742088 5.798429 5.540716 8.646436 9.940729 11.320947 2.501712 4.564259 3.967203 3.802475 2.565192 3.168502 1.787047 0.000000 7.070799 7.791748 8.392616 2.207094 2.794628 5.088144 3.565519 3.458856 3.524067 1.104829 6.507847 4.654952 4.570388 7.578318 8.996956 10.271103 2.519484 3.719759 3.540536 4.382572 3.801727 3.851459 1.785747 1.792611 0.000000 2.072337 2.575736 3.232112 6.388988 4.885191 2.176934 4.169697 4.513357 7.309651 7.008208 1.104508 2.824444 3.311949 2.162866 4.042480 4.588355 6.702770 4.910481 5.420783 7.219351 8.350780 7.322281 7.015255 8.086444 6.682263 0.000000 4.189247 2.598831 4.230967 4.742487 3.455570 2.179088 2.177310 3.910259 5.716358 5.710647 2.777484 1.095983 3.433596 3.080037 3.773800 4.952811 4.681401 2.498583 5.006980 5.464080 6.648945 6.108358 6.108147 6.641629 5.451202 2.735299 0.000000 2.396641 4.839807 4.043411 4.755750 3.459486 2.164461 3.906640 2.184723 5.200568 5.189702 2.738316 3.424622 1.094172 3.774089 6.052327 7.006173 5.587767 5.003826 2.504756 5.340848 6.249448 4.736900 4.729719 6.242464 5.316654 3.552486 4.330550 0.000000 0.997584 3.692748 2.151337 6.984965 5.520441 2.975097 5.382268 4.555035 7.405489 7.648584 1.993073 4.284198 3.179876 2.337267 4.690722 5.171854 7.618731 6.370357 5.082673 7.254430 8.504832 7.051159 7.321718 8.719186 7.669164 2.808735 4.664777 2.653758 0.000000 5.650179 2.058598 3.777141 7.690411 6.499344 4.810384 5.363272 6.768062 8.167266 8.960680 4.449043 4.397061 6.038674 3.265746 1.101271 2.199154 7.554128 5.477465 7.772354 7.489947 9.092447 8.529594 9.326434 9.811415 8.908825 4.560990 3.647148 6.617871 5.582188 0.000000 4.928235 2.125985 2.476881 7.714489 6.453132 4.556409 5.619549 6.394763 7.951049 8.999450 4.054572 4.613994 5.538005 2.574099 1.103695 2.192433 7.810045 6.016305 7.265856 7.242783 8.945962 8.100937 9.176045 9.891417 9.103905 4.533727 4.235448 5.892017 4.562702 1.810065 0.000000 6.400687 3.446447 4.177893 9.968055 8.666058 6.499247 7.642807 8.651215 10.365263 11.189166 5.612792 6.495802 7.663224 4.207862 2.166011 1.105781 9.955948 7.906140 9.580591 9.677909 11.345635 10.571739 11.417348 12.103729 11.137940 5.678700 5.812168 7.949089 6.117495 2.540366 2.554856 0.000000 4.910193 2.799253 2.900241 9.494375 8.068889 5.552882 7.190196 7.799567 9.942484 10.576956 4.390595 5.899379 6.633294 3.063451 2.181822 1.102647 9.657101 7.675686 8.668967 9.385204 10.992933 9.995618 10.657173 11.570791 10.503787 4.490513 5.384070 6.730673 4.593135 3.112006 2.518176 1.788260 0.000000 5.590452 2.725309 4.040174 9.466732 8.093078 5.736290 6.981107 8.088750 10.112698 10.530253 4.718805 5.714030 7.030459 3.632213 2.183334 1.103431 9.447808 7.256729 9.077429 9.578724 11.111184 10.338688 10.769334 11.491735 10.318413 4.473004 4.919478 7.343326 5.566848 2.551378 3.108925 1.789351 1.796191 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0953328 0.2256050 0.2054302</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= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 8778 NPrTT= 44346 LenC2= 7756 LenP2D= 25146.</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= 196 RedAO= T EigKep= 7.20D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34.</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">-730.528784301333</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.548539131255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019754829922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.780591598030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.232052466774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.761864021277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018727576753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.889753874991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127889853714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.902276744148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012522869157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.902790737981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000513993833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.902973281301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182543320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.902980475063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007193762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.902900622351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000079852712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.902900947446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000325095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.902900940346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.902901006852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.902901010400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.902901010630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.902901010638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.902901010668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-730.902901011</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.280780691216e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.882435681964e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.334940562376e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=190329277.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136218 IEndB=      136218 NGot=   402653184 MDV=   216146496</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146496 LenY=   216107639</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=  19306 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">-2.74884678e-01 -9.66740949e-01 2.94002008e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 8 6 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">0.005633732 0.026064985 -0.013070924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009260812 0.003115266 0.016711275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028030164 -0.001404302 -0.063868787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001111555 -0.006666980 0.002970534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009789114 -0.009006217 0.001411346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002812780 -0.002027333 0.004823037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000680653 -0.002710737 0.001298963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003680969 0.002282647 -0.002621390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001947057 -0.003593499 -0.004215273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004590491 0.000527413 0.003702824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009210975 0.002014790 0.010241249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004219965 -0.006847482 0.004664419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002331237 0.008908909 -0.004532456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029612346 0.007742384 0.056112023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004043134 -0.009977460 0.004195121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010356582 0.004220260 -0.002967598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002613726 0.006909386 -0.002660572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002928526 -0.004313519 0.001258902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002762864 0.003181918 -0.002396595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003888085 -0.003797003 -0.002287664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006936843 -0.002228508 -0.000749867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000755333 0.006502373 -0.001986557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001318492 0.005711312 -0.003529787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006748894 -0.002482646 -0.001278261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001313293 0.000262556 0.005764294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000371186 -0.009722756 -0.008511512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001318581 -0.000627279 0.001152285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001523266 0.001617093 0.000304482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001118210 -0.002119986 0.000265494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005523650 -0.004060906 -0.003689402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002296274 -0.002243935 0.000293273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002402740 -0.005481518 0.000363688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000738496 -0.000281062 -0.002096438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001464145 0.000531839 0.004929872</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063868787</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010819269</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">-730.914929017191</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.914951788706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022771515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.914951545145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000243561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.914951900008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000354863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.914951937777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.914951946527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.914951946785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.914951946797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.914951946794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-730.914951947</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.272666347918e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.853211505823e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.320846664770e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=190329277.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136218 IEndB=      136218 NGot=   402653184 MDV=   216146496</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146496 LenY=   216107639</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=  19306 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="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-18.823093 -18.778954 -18.761756 -10.042247 -9.973821 -9.969329 -9.914396 -9.907846 -9.906997 -9.903600 -9.902194 -9.900721 -9.899121 -9.898803 -9.882009 -9.881651 -1.026015 -0.953761 -0.930265 -0.779077 -0.732313 -0.716838 -0.682930 -0.670091 -0.636840 -0.611433 -0.593837 -0.553177 -0.539029 -0.515915 -0.500941 -0.486124 -0.460454 -0.439383 -0.429546 -0.423266 -0.408219 -0.401971 -0.389227 -0.385256 -0.373072 -0.367769 -0.365775 -0.363530 -0.353317 -0.340331 -0.336258 -0.333117 -0.315231 -0.308846 -0.303994 -0.294797 -0.286680 -0.282529 -0.278247 -0.272325 -0.253459 -0.226801 -0.221910 -0.208893 -0.062427 -0.035457 -0.027144 0.034152 0.052930 0.086048 0.089201 0.094192 0.095542 0.103658 0.113557 0.113997 0.126739 0.131826 0.137002 0.147475 0.148830 0.153874 0.161023 0.163183 0.168850 0.176340 0.182054 0.185922 0.189363 0.190985 0.193464 0.197703 0.208136 0.215685 0.220352 0.226642 0.232360 0.246718 0.254922 0.260108 0.269491 0.276112 0.278420 0.280991 0.287123 0.295159 0.304035 0.316800 0.325095 0.332554 0.346939 0.351149 0.357559 0.375886 0.378501 0.383270 0.385231 0.392771 0.401039 0.410313 0.420216 0.424830 0.437140 0.441830 0.448797 0.454259 0.461934 0.472337 0.490945 0.502223 0.516457 0.534337 0.555755 0.578723 0.582203 0.605621 0.616592 0.639254 0.653327 0.690202 0.696463 0.716407 0.739437 0.764987 0.781486 0.800796 0.814364 0.836385 0.846765 0.868026 0.876728 0.904083 0.908040 0.934908 0.943985 0.952941 0.956070 0.983394 0.999026 1.010564 1.028132 1.050396 1.065844 1.068415 1.078371 1.082991 1.094002 1.100231 1.111944 1.123691 1.131274 1.141675 1.187638 1.223580 1.231412 1.242533 1.254046 1.333701 1.368817 1.401771 1.499744 1.655205 1.709183 1.727698 22.308559 22.430121 22.474138 22.538226 22.578988 22.590701 22.603939 22.619347 22.626131 22.666978 22.687649 22.738428 22.798970 41.491018 41.515609 41.529311</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="196">29.115615 29.117259 29.118077 15.956312 15.957887 15.959656 15.954783 15.955552 15.958807 15.956790 15.954507 15.954710 15.954448 15.954319 15.957179 15.957212 2.478471 2.670915 2.682730 1.490780 1.506310 1.509984 1.585264 1.602338 1.677855 1.348907 1.630263 1.413034 1.527255 1.694521 1.348876 1.540998 1.187448 1.760641 1.365022 1.311382 1.613320 1.337203 1.417861 1.274914 1.308363 1.331561 1.208810 1.041167 1.301675 1.560548 0.991198 1.449083 1.119832 1.703612 1.344997 1.294787 1.934192 1.526195 1.418415 2.261439 2.287498 2.284046 1.147499 1.358999 2.228666 1.413190 1.585908 2.309465 1.682696 1.255624 1.210851 1.315711 1.417370 1.092597 1.108044 0.978294 1.377177 1.789712 1.474388 1.077992 1.052383 1.219588 1.252845 1.277328 1.235947 1.196764 1.378112 1.346987 1.069929 1.623104 1.314420 1.357765 1.196809 1.525351 1.292431 1.193183 1.175590 1.341517 1.533651 1.857834 1.164354 1.388538 1.633276 1.519284 1.470333 1.593202 1.733942 1.667601 1.550871 1.105747 1.794922 1.715864 2.105786 1.646390 2.015714 1.911517 2.172080 1.825975 2.023708 2.077354 1.917890 1.857735 2.359575 1.914986 2.099065 1.904333 2.238536 2.288179 2.022218 2.336533 1.974996 2.081243 1.868396 1.852050 2.106523 2.515678 2.434622 3.301473 2.399578 2.016921 2.372861 2.323367 2.330595 2.530414 2.529536 2.753972 2.690774 2.679956 2.819260 2.882500 2.792976 2.751309 2.754918 2.854625 2.821050 3.082956 3.047598 2.979614 2.966353 2.818951 2.804283 2.844721 2.744800 2.876548 2.701121 2.644311 2.693333 2.830678 2.599723 2.873373 2.566477 2.865441 2.734884 2.657749 2.627037 2.691963 2.889274 2.931214 2.848619 2.916438 3.034344 5.056688 5.122266 5.022458 57.409600 57.402498 57.405735 57.411611 57.407823 57.402895 57.381794 57.394752 57.397198 57.394438 57.380664 57.398624 57.384001 105.849879 105.845412 105.843838</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.272666347918D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2973.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  1 01:55:59 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O C 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="34">-0.424462 -0.257851 -0.197883 -0.231800 0.573329 0.370899 -0.479879 -0.398465 -0.706999 -0.706973 -0.294095 -0.370269 -0.450958 0.198422 -0.262127 -0.681704 0.205379 0.239852 0.237399 0.230924 0.216598 0.213665 0.213719 0.216416 0.230965 0.269172 0.261318 0.265585 0.355203 0.220521 0.229346 0.223735 0.258930 0.232086</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.96933 -9.91440 -9.90785 -9.90700 -9.90360 -9.90219 -9.90072 -9.89912 -9.89880 -9.88201 -9.88165 -1.02602 -0.95376 -0.93026 -0.77908 -0.73231 -0.71684 -0.68293 -0.67009 -0.63684 -0.61143 -0.59384 -0.55318 -0.53903 -0.51591 -0.50094 -0.48612 -0.46045 -0.43938 -0.42955 -0.42327 -0.40822 -0.40197 -0.38923 -0.38526 -0.37307 -0.36777 -0.36577 -0.36353 -0.35332 -0.34033 -0.33626 -0.33312 -0.31523 -0.30885 -0.30399 -0.29480 -0.28668 -0.28253 -0.27825 -0.27233 -0.25346 -0.22680 -0.22191 -0.20889</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.06243 -0.03546 -0.02714 0.03415 0.05293 0.08605 0.08920 0.09419 0.09554 0.10366 0.11356 0.11400 0.12674 0.13183 0.13700 0.14747 0.14883 0.15387 0.16102 0.16318 0.16885 0.17634 0.18205 0.18592 0.18936 0.19098 0.19346 0.19770 0.20814 0.21569 0.22035 0.22664 0.23236 0.24672 0.25492 0.26011 0.26949 0.27611 0.27842 0.28099 0.28712 0.29516 0.30404 0.31680 0.32509 0.33255 0.34694 0.35115 0.35756 0.37589 0.37850 0.38327 0.38523 0.39277 0.40104 0.41031 0.42022 0.42483 0.43714 0.44183 0.44880 0.45426 0.46193 0.47234 0.49094 0.50222 0.51646 0.53434 0.55576 0.57872 0.58220 0.60562 0.61659 0.63925 0.65333 0.69020 0.69646 0.71641 0.73944 0.76499 0.78149 0.80080 0.81436 0.83639 0.84677 0.86803 0.87673 0.90408 0.90804 0.93491 0.94399 0.95294 0.95607 0.98339 0.99903 1.01056 1.02813 1.05040 1.06584 1.06842 1.07837 1.08299 1.09400 1.10023 1.11194 1.12369 1.13127 1.14168 1.18764 1.22358 1.23141 1.24253 1.25405 1.33370 1.36882 1.40177 1.49974 1.65520 1.70918 1.72770 22.30856 22.43012 22.47414 22.53823 22.57899 22.59070 22.60394 22.61935 22.62613 22.66698 22.68765 22.73843 22.79897 41.49102 41.51561 41.52931</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="196">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="196">-18.82309 -18.77895 -18.76176 -10.04225 -9.97382 -9.96933 -9.91440 -9.90785 -9.90700 -9.90360 -9.90219 -9.90072 -9.89912 -9.89880 -9.88201 -9.88165 -1.02602 -0.95376 -0.93026 -0.77908 -0.73231 -0.71684 -0.68293 -0.67009 -0.63684 -0.61143 -0.59384 -0.55318 -0.53903 -0.51591 -0.50094 -0.48612 -0.46045 -0.43938 -0.42955 -0.42327 -0.40822 -0.40197 -0.38923 -0.38526 -0.37307 -0.36777 -0.36577 -0.36353 -0.35332 -0.34033 -0.33626 -0.33312 -0.31523 -0.30885 -0.30399 -0.29480 -0.28668 -0.28253 -0.27825 -0.27233 -0.25346 -0.22680 -0.22191 -0.20889 -0.06243 -0.03546 -0.02714 0.03415 0.05293 0.08605 0.08920 0.09419 0.09554 0.10366 0.11356 0.11400 0.12674 0.13183 0.13700 0.14747 0.14883 0.15387 0.16102 0.16318 0.16885 0.17634 0.18205 0.18592 0.18936 0.19098 0.19346 0.19770 0.20814 0.21569 0.22035 0.22664 0.23236 0.24672 0.25492 0.26011 0.26949 0.27611 0.27842 0.28099 0.28712 0.29516 0.30404 0.31680 0.32509 0.33255 0.34694 0.35115 0.35756 0.37589 0.37850 0.38327 0.38523 0.39277 0.40104 0.41031 0.42022 0.42483 0.43714 0.44183 0.44880 0.45426 0.46193 0.47234 0.49094 0.50222 0.51646 0.53434 0.55576 0.57872 0.58220 0.60562 0.61659 0.63925 0.65333 0.69020 0.69646 0.71641 0.73944 0.76499 0.78149 0.80080 0.81436 0.83639 0.84677 0.86803 0.87673 0.90408 0.90804 0.93491 0.94399 0.95294 0.95607 0.98339 0.99903 1.01056 1.02813 1.05040 1.06584 1.06842 1.07837 1.08299 1.09400 1.10023 1.11194 1.12369 1.13127 1.14168 1.18764 1.22358 1.23141 1.24253 1.25405 1.33370 1.36882 1.40177 1.49974 1.65520 1.70918 1.72770 22.30856 22.43012 22.47414 22.53823 22.57899 22.59070 22.60394 22.61935 22.62613 22.66698 22.68765 22.73843 22.79897 41.49102 41.51561 41.52931</array>
                        <matrix cols="196"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O C 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>
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                            dictRef="x:d"
                            size="3">4.65795450e-02 -1.33419114e+00 2.65785661e-01</array>
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-730.9149519</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.367E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.281E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.5169619,-2.2123712,-3.3045908,-6.0686425,4.4851023,-4.0771032</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H18O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0465795 -1.3341911 0.2657857</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="1.81447061"
                        y3="2.3202742"
                        z3="-0.01711533">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000019240 -0.000002189 0.000020801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000047647 0.000138343 -0.000092822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000363 0.000016826 0.000001084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010705 -0.000018934 -0.000047395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000017617 0.000011077 0.000021431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000048350 -0.000023851 -0.000004041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000023235 -0.000003833 -0.000001476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001715 0.000005881 -0.000010768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000002118 0.000018949 0.000044848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000013919 -0.000002425 0.000002601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000076151 0.000076171 0.000002310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000017807 0.000011664 0.000003725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003258 0.000006488 -0.000004266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007409 -0.000184528 0.000090399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000088913 -0.000040724 0.000009508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000045346 -0.000029676 -0.000009917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000002 -0.000002101 -0.000004633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003090 -0.000001864 -0.000001648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001974 -0.000007266 -0.000000156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002622 -0.000003137 -0.000007873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002179 -0.000000646 -0.000007031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002161 -0.000001413 -0.000010901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001273 0.000006692 -0.000002557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005442 0.000003913 0.000002638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001303 0.000002167 0.000002805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000020752 0.000001329 -0.000002281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000564 -0.000002520 0.000001300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005949 0.000002769 0.000003602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004136 -0.000004652 -0.000004504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000011934 0.000010496 0.000002270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000011127 0.000000012 -0.000002288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000005135 0.000009741 -0.000000966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000009452 0.000006468 0.000001874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005143 0.000000773 0.000004328</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.6326229"
                        y3="-1.07269581"
                        z3="0.98532709"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.17621434"
                        y3="0.14327141"
                        z3="-0.93378362"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.04362024"
                        y3="-0.748148"
                        z3="-0.43697549"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.60985744"
                        y3="-0.28437476"
                        z3="-0.16493546"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.07193151"
                        y3="0.57342596"
                        z3="0.34949653"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.79034053"
                        y3="-0.96477199"
                        z3="0.77119911"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.05858519"
                        y3="0.83948894"
                        z3="-0.83304501"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.23387771"
                        y3="-1.17787911"
                        z3="-1.91647028"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.08030952"
                        y3="0.33760158"
                        z3="-0.04133438"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.51047122"
                        y3="1.0519351"
                        z3="0.62816436"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.46661143"
                        y3="-0.54589017"
                        z3="1.02884358"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.73816628"
                        y3="1.26736561"
                        z3="-0.57883233"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.52934973"
                        y3="0.00660668"
                        z3="0.13490862"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.56570267"
                        y3="-2.17714799"
                        z3="0.57070298"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.98818967"
                        y3="-1.88331539"
                        z3="1.05033839"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.23260037"
                        y3="-1.63795807"
                        z3="0.19746581"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.19518377"
                        y3="-1.83272754"
                        z3="1.30680114"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.66778305"
                        y3="1.39486161"
                        z3="-1.55654949"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.52445904"
                        y3="-1.97786716"
                        z3="-2.19476803"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.26191877"
                        y3="-1.54957534"
                        z3="-2.08449003"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.06674195"
                        y3="-0.32553082"
                        z3="-2.60107226"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.95312872"
                        y3="1.24985712"
                        z3="-0.65351991"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.11059819"
                        y3="-0.03309463"
                        z3="-0.1976298"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.97161552"
                        y3="0.62604525"
                        z3="1.01962409"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.65011152"
                        y3="1.19386161"
                        z3="1.71457807"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.14945749"
                        y3="-1.09273366"
                        z3="1.75175483"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.32958301"
                        y3="2.15290954"
                        z3="-1.07490055"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.31474212"
                        y3="2.11301717"
                        z3="-0.85493803"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.13527082"
                        y3="-3.0677775"
                        z3="1.05475416"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.51749701"
                        y3="-2.27610682"
                        z3="-0.52748942"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.64288092"
                        y3="-2.74187392"
                        z3="0.81157567"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.39636189"
                        y3="-0.99032714"
                        z3="0.54854471"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.01250735"
                        y3="-1.72492398"
                        z3="2.14207124"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18O3/c1-4-16-13(15)12(14)11-7-5-10(6-8-11)9(2)3/h5-9,12,14H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,10,15,7,8,12,13,4,5,6,11,14,1,3,2/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.1/rA:34OOO1CC3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s4;s4;s1s6;s6s7;s6s8;s2s3s11;s2;s15;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s1;s15;s15;s16;s16;s16;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000222141</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H18O3)]</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="1.81447"
                        y3="2.32027"
                        z3="-0.01712"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.63262"
                        y3="-1.0727"
                        z3="0.98533"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.17621"
                        y3="0.14327"
                        z3="-0.93378"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.04362"
                        y3="-0.74815"
                        z3="-0.43698"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.60986"
                        y3="-0.28438"
                        z3="-0.16494"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.07193"
                        y3="0.57343"
                        z3="0.3495"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.79034"
                        y3="-0.96477"
                        z3="0.7712"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.05858"
                        y3="0.83949"
                        z3="-0.83305"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.23388"
                        y3="-1.17788"
                        z3="-1.91647"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.08031"
                        y3="0.3376"
                        z3="-0.04133"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.51047"
                        y3="1.05194"
                        z3="0.62816"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.46661"
                        y3="-0.54589"
                        z3="1.02884"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.73817"
                        y3="1.26737"
                        z3="-0.57883"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.52935"
                        y3="0.00661"
                        z3="0.13491"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.5657"
                        y3="-2.17715"
                        z3="0.5707"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.98819"
                        y3="-1.88332"
                        z3="1.05034"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.2326"
                        y3="-1.63796"
                        z3="0.19747"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.19518"
                        y3="-1.83273"
                        z3="1.3068"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.66778"
                        y3="1.39486"
                        z3="-1.55655"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.52446"
                        y3="-1.97787"
                        z3="-2.19477"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.26192"
                        y3="-1.54958"
                        z3="-2.08449"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.06674"
                        y3="-0.32553"
                        z3="-2.60107"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.95313"
                        y3="1.24986"
                        z3="-0.65352"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.1106"
                        y3="-0.0331"
                        z3="-0.19763"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.97162"
                        y3="0.62605"
                        z3="1.01962"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.65011"
                        y3="1.19386"
                        z3="1.71458"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.14946"
                        y3="-1.09273"
                        z3="1.75176"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.32958"
                        y3="2.15291"
                        z3="-1.0749"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.31474"
                        y3="2.11302"
                        z3="-0.85494"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.13527"
                        y3="-3.06778"
                        z3="1.05475"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.5175"
                        y3="-2.27611"
                        z3="-0.52749"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.64288"
                        y3="-2.74187"
                        z3="0.81158"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.39636"
                        y3="-0.99033"
                        z3="0.54855"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.01251"
                        y3="-1.72492"
                        z3="2.14207"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <formula concise="C13H18O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</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/C13H18O3/c1-4-16-13(15)12(14)11-7-5-10(6-8-11)9(2)3/h5-9,12,14H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,10,15,7,8,12,13,4,5,6,11,14,1,3,2/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.1/rA:34OOO1CC3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s4;s4;s1s6;s6s7;s6s8;s2s3s11;s2;s15;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s1;s15;s15;s16;s16;s16;/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-29517.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=000222141-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">000222141</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 12 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="34">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="34">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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">0.000149 0.000044 0.128643 0.029586</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">-4.612233e-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">1074.1832418912</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="1.814471"
                                 y3="2.320274"
                                 z3="-0.017115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.632623"
                                 y3="-1.072696"
                                 z3="0.985327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.176214"
                                 y3="0.143271"
                                 z3="-0.933784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.04362"
                                 y3="-0.748148"
                                 z3="-0.436975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.609857"
                                 y3="-0.284375"
                                 z3="-0.164935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.071932"
                                 y3="0.573426"
                                 z3="0.349497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.790341"
                                 y3="-0.964772"
                                 z3="0.771199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.058585"
                                 y3="0.839489"
                                 z3="-0.833045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.233878"
                                 y3="-1.177879"
                                 z3="-1.91647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.08031"
                                 y3="0.337602"
                                 z3="-0.041334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.510471"
                                 y3="1.051935"
                                 z3="0.628164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.466611"
                                 y3="-0.54589"
                                 z3="1.028844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.738166"
                                 y3="1.267366"
                                 z3="-0.578832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.52935"
                                 y3="0.006607"
                                 z3="0.134909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.565703"
                                 y3="-2.177148"
                                 z3="0.570703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.98819"
                                 y3="-1.883315"
                                 z3="1.050338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.2326"
                                 y3="-1.637958"
                                 z3="0.197466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.195184"
                                 y3="-1.832728"
                                 z3="1.306801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.667783"
                                 y3="1.394862"
                                 z3="-1.556549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.524459"
                                 y3="-1.977867"
                                 z3="-2.194768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.261919"
                                 y3="-1.549575"
                                 z3="-2.08449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.066742"
                                 y3="-0.325531"
                                 z3="-2.601072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.953129"
                                 y3="1.249857"
                                 z3="-0.65352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.110598"
                                 y3="-0.033095"
                                 z3="-0.19763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.971616"
                                 y3="0.626045"
                                 z3="1.019624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.650112"
                                 y3="1.193862"
                                 z3="1.714578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.149457"
                                 y3="-1.092734"
                                 z3="1.751755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.329583"
                                 y3="2.15291"
                                 z3="-1.074901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.314742"
                                 y3="2.113017"
                                 z3="-0.854938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.135271"
                                 y3="-3.067777"
                                 z3="1.054754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.517497"
                                 y3="-2.276107"
                                 z3="-0.527489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.642881"
                                 y3="-2.741874"
                                 z3="0.811576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.396362"
                                 y3="-0.990327"
                                 z3="0.548545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.012507"
                                 y3="-1.724924"
                                 z3="2.142071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O3/c1-4-16-13(15)12(14)11-7-5-10(6-8-11)9(2)3/h5-9,12,14H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,10,15,7,8,12,13,4,5,6,11,14,1,3,2/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.1/rA:34OOO1CC3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s4;s4;s1s6;s6s7;s6s8;s2s3s11;s2;s15;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s1;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.631323 0.000000 2.726530 2.336034 0.000000 6.626366 6.833776 7.291601 0.000000 5.136217 5.424772 5.852574 1.531263 0.000000 2.494459 3.109845 3.386504 4.393503 2.862247 0.000000 4.940408 4.429459 5.366693 2.565907 1.418060 2.451927 0.000000 4.225994 5.382412 5.281855 2.572514 1.418923 2.451183 2.429179 0.000000 7.240659 7.455221 7.590822 1.552344 2.550229 5.171235 3.638661 3.158399 0.000000 7.174230 7.907737 8.306890 1.552453 2.550543 5.172423 3.630466 3.163782 2.555243 0.000000 1.455158 2.429166 2.457652 5.934875 4.403616 1.541435 3.870778 3.862438 6.666692 6.663099 0.000000 3.809496 3.143989 4.194881 3.870985 2.467185 1.415772 1.412128 2.814300 4.823545 4.817889 2.573411 0.000000 2.817818 4.391435 4.088025 3.874074 2.466260 1.414074 2.812845 1.411102 4.470850 4.472983 2.561175 2.438496 0.000000 2.426359 1.377959 1.256668 6.640831 5.156164 2.531054 4.473050 4.762329 7.166060 7.618894 1.540820 3.174926 3.574297 0.000000 4.862011 1.504116 2.792763 7.807641 6.500869 4.452081 5.495204 6.534770 8.247305 9.025082 3.828088 4.373837 5.631110 2.456162 0.000000 5.374208 2.491992 3.365568 9.223573 7.858996 5.540428 6.846176 7.785745 9.713193 10.368168 4.570389 5.616406 6.735884 3.233529 1.529659 0.000000 7.230540 6.933364 7.703443 1.109049 2.144019 4.841728 2.597495 3.453410 2.163423 2.162978 6.356405 4.008301 4.610273 6.959344 7.825827 9.263399 0.000000 5.922627 4.897828 6.146276 2.762930 2.176088 3.441776 1.097322 3.426127 3.869700 3.853797 4.744861 2.172827 3.910127 5.203624 5.817928 7.188129 2.328008 0.000000 4.828752 6.375287 6.008878 2.781882 2.181692 3.437122 3.428730 1.096822 3.033347 3.038743 4.727407 3.911002 2.166935 5.639014 7.492717 8.726754 3.837085 4.340445 0.000000 7.191687 6.988705 7.140611 2.207164 2.797255 5.090816 3.581967 3.455513 1.104856 3.524109 6.519138 4.668262 4.572331 6.783372 7.613011 9.110700 2.517893 3.748203 3.537869 0.000000 8.326168 8.483807 8.682853 2.200192 3.509823 6.235495 4.533079 4.187492 1.106009 2.787276 7.745425 5.804758 5.537735 8.249322 9.239632 10.723957 2.504922 4.581036 3.959542 1.792864 0.000000 6.947358 7.635575 7.447150 2.205098 2.838833 5.161647 4.118597 2.918199 1.105944 2.831841 6.590196 5.117205 4.207873 7.148730 8.470116 9.886925 3.095446 4.587575 2.451095 1.785880 1.787061 0.000000 6.881222 8.100846 8.209098 2.205929 2.843151 5.168640 4.115536 2.928996 2.829535 1.105964 6.592421 5.117021 4.215661 7.625928 9.263562 10.561710 3.095612 4.577275 2.461563 3.851590 3.159089 2.657158 0.000000 8.269078 8.883922 9.317613 2.200224 3.509900 6.236256 4.524519 4.193324 2.790523 1.106046 7.742087 5.798430 5.540717 8.646436 9.940729 11.320947 2.501712 4.564259 3.967203 3.802475 2.565192 3.168501 1.787047 0.000000 7.070800 7.791749 8.392616 2.207094 2.794629 5.088145 3.565519 3.458857 3.524067 1.104828 6.507847 4.654953 4.570389 7.578319 8.996957 10.271103 2.519484 3.719759 3.540536 4.382572 3.801726 3.851459 1.785747 1.792611 0.000000 2.072336 2.575737 3.232112 6.388988 4.885191 2.176933 4.169698 4.513358 7.309651 7.008209 1.104508 2.824444 3.311949 2.162866 4.042480 4.588355 6.702771 4.910482 5.420783 7.219351 8.350781 7.322282 7.015256 8.086444 6.682265 0.000000 4.189248 2.598832 4.230968 4.742486 3.455569 2.179089 2.177310 3.910259 5.716358 5.710647 2.777485 1.095983 3.433596 3.080038 3.773801 4.952811 4.681400 2.498583 5.006980 5.464079 6.648945 6.108358 6.108147 6.641628 5.451202 2.735301 0.000000 2.396641 4.839808 4.043411 4.755750 3.459486 2.164462 3.906641 2.184724 5.200569 5.189702 2.738316 3.424623 1.094172 3.774090 6.052327 7.006173 5.587767 5.003827 2.504756 5.340848 6.249448 4.736900 4.729719 6.242464 5.316655 3.552486 4.330551 0.000000 0.997584 3.692748 2.151337 6.984964 5.520441 2.975097 5.382268 4.555035 7.405489 7.648584 1.993073 4.284197 3.179875 2.337267 4.690722 5.171854 7.618731 6.370357 5.082673 7.254429 8.504832 7.051159 7.321719 8.719186 7.669164 2.808735 4.664777 2.653758 0.000000 5.650178 2.058597 3.777140 7.690410 6.499343 4.810384 5.363272 6.768061 8.167267 8.960680 4.449043 4.397060 6.038674 3.265745 1.101271 2.199154 7.554128 5.477465 7.772354 7.489947 9.092447 8.529594 9.326434 9.811414 8.908826 4.560990 3.647148 6.617871 5.582188 0.000000 4.928235 2.125985 2.476881 7.714489 6.453132 4.556409 5.619549 6.394763 7.951049 8.999450 4.054572 4.613994 5.538005 2.574100 1.103695 2.192433 7.810045 6.016305 7.265856 7.242783 8.945963 8.100937 9.176045 9.891417 9.103905 4.533727 4.235448 5.892018 4.562702 1.810064 0.000000 6.400687 3.446447 4.177893 9.968055 8.666058 6.499246 7.642808 8.651215 10.365263 11.189167 5.612792 6.495802 7.663224 4.207862 2.166011 1.105781 9.955947 7.906140 9.580592 9.677910 11.345635 10.571739 11.417349 12.103729 11.137940 5.678700 5.812169 7.949090 6.117495 2.540365 2.554856 0.000000 4.910193 2.799253 2.900242 9.494375 8.068889 5.552882 7.190197 7.799567 9.942484 10.576957 4.390595 5.899378 6.633294 3.063451 2.181822 1.102646 9.657101 7.675686 8.668967 9.385204 10.992933 9.995618 10.657174 11.570791 10.503787 4.490513 5.384070 6.730673 4.593135 3.112006 2.518177 1.788260 0.000000 5.590451 2.725308 4.040174 9.466732 8.093077 5.736289 6.981108 8.088750 10.112697 10.530253 4.718805 5.714029 7.030459 3.632212 2.183334 1.103431 9.447807 7.256728 9.077429 9.578723 11.111183 10.338688 10.769334 11.491734 10.318413 4.473004 4.919478 7.343326 5.566847 2.551378 3.108924 1.789351 1.796191 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H18O3</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="-1.615166"
                                 y3="2.62916"
                                 z3="-0.210456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.80741"
                                 y3="-0.794667"
                                 z3="-0.416526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.975234"
                                 y3="0.798435"
                                 z3="1.283742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.011882"
                                 y3="-0.862338"
                                 z3="0.02299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.589596"
                                 y3="-0.319759"
                                 z3="-0.142772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.072228"
                                 y3="0.684632"
                                 z3="-0.456377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.595269"
                                 y3="-1.077402"
                                 z3="-0.812239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.22294"
                                 y3="0.955244"
                                 z3="0.36049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.388145"
                                 y3="-1.030659"
                                 z3="1.519608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.052021"
                                 y3="0.027405"
                                 z3="-0.709525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.499176"
                                 y3="1.240879"
                                 z3="-0.63082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.280528"
                                 y3="-0.586745"
                                 z3="-0.96977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.9126"
                                 y3="1.455008"
                                 z3="0.204108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.504499"
                                 y3="0.40681"
                                 z3="0.186358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.743834"
                                 y3="-1.709252"
                                 z3="0.324427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.197535"
                                 y3="-1.371984"
                                 z3="-0.011519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.042439"
                                 y3="-1.867176"
                                 z3="-0.445367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.854916"
                                 y3="-2.063649"
                                 z3="-1.217225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.969629"
                                 y3="1.572016"
                                 z3="0.875336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.673501"
                                 y3="-1.693904"
                                 z3="2.039316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.401227"
                                 y3="-1.462959"
                                 z3="1.619805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.383933"
                                 y3="-0.055414"
                                 z3="2.041134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.080712"
                                 y3="1.044161"
                                 z3="-0.275312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.065658"
                                 y3="-0.406277"
                                 z3="-0.621214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.808191"
                                 y3="0.126134"
                                 z3="-1.782579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.787532"
                                 y3="1.194596"
                                 z3="-1.696018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.472256"
                                 y3="-1.1944"
                                 z3="-1.484794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.644652"
                                 y3="2.451597"
                                 z3="0.567738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.999409"
                                 y3="2.627921"
                                 z3="0.710158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.45291"
                                 y3="-2.71073"
                                 z3="-0.029411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.540942"
                                 y3="-1.609939"
                                 z3="1.404758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.868119"
                                 y3="-2.105052"
                                 z3="0.473951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.463713"
                                 y3="-0.367106"
                                 z3="0.356172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.371754"
                                 y3="-1.414278"
                                 z3="-1.100288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O3/c1-4-16-13(15)12(14)11-7-5-10(6-8-11)9(2)3/h5-9,12,14H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,10,15,7,8,12,13,4,5,6,11,14,1,3,2/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.1/rA:34OOO1CC3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s4;s4;s1s6;s6s7;s6s8;s2s3s11;s2;s15;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s1;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0953329 0.2256050 0.2054302</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= 8778 NPrTT= 44346 LenC2= 7756 LenP2D= 25146.</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= 196 RedAO= T EigKep= 7.20D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34.</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">-730.551587973205</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.526487617703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025100355502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.760512479020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.234024861317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.752342758657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008169720363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.888938360117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136595601460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.913935366215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024997006098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.914596905034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000661538819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.914864458948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000267553914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.914879361938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014902990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.914966572105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087210168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.914966744814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.914966854648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.914966909157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.914966919986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.914966921155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.914966921208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.914966921230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.914966921223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-730.914966921</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.272665839723e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.853211339375e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.320846546591e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=190329605.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136546 IEndB=      136546 NGot=   402653184 MDV=   216146168</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146168 LenY=   216107311</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=  19306 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652644 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=190203067.</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= 19306 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 2.58D+02 8.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 6.57D+01 2.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 1.79D-01 4.35D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 5.07D-05 6.71D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 5.74D-09 1.09D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 6.71D-13 7.08D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 4.63D-16 1.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 470 with 105 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 150.44 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">199.064 -1.684 140.868 5.653 12.955 111.393</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">290.509 -9.577 269.623 13.458 53.826 205.351</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">PT1767.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  1 02:03:32 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.82309 -18.77895 -18.76175 -10.04224 -9.97382 -9.96933 -9.91440 -9.90785 -9.90700 -9.90360 -9.90220 -9.90072 -9.89913 -9.89881 -9.88201 -9.88165 -1.02601 -0.95376 -0.93026 -0.77908 -0.73232 -0.71684 -0.68293 -0.67009 -0.63684 -0.61143 -0.59384 -0.55318 -0.53903 -0.51591 -0.50094 -0.48612 -0.46046 -0.43938 -0.42954 -0.42327 -0.40822 -0.40197 -0.38923 -0.38526 -0.37307 -0.36777 -0.36577 -0.36353 -0.35332 -0.34033 -0.33626 -0.33312 -0.31523 -0.30885 -0.30400 -0.29480 -0.28668 -0.28253 -0.27825 -0.27232 -0.25346 -0.22680 -0.22192 -0.20890</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.06242 -0.03547 -0.02715 0.03415 0.05293 0.08605 0.08918 0.09419 0.09553 0.10366 0.11355 0.11399 0.12674 0.13182 0.13700 0.14748 0.14883 0.15388 0.16102 0.16318 0.16884 0.17633 0.18205 0.18593 0.18936 0.19098 0.19347 0.19771 0.20813 0.21567 0.22035 0.22663 0.23229 0.24669 0.25491 0.26011 0.26949 0.27610 0.27842 0.28100 0.28714 0.29517 0.30402 0.31676 0.32507 0.33255 0.34694 0.35107 0.35755 0.37588 0.37849 0.38331 0.38520 0.39274 0.40104 0.41027 0.42027 0.42486 0.43711 0.44181 0.44883 0.45425 0.46194 0.47235 0.49094 0.50220 0.51646 0.53431 0.55572 0.57868 0.58222 0.60562 0.61657 0.63924 0.65328 0.69017 0.69645 0.71639 0.73942 0.76499 0.78152 0.80077 0.81436 0.83639 0.84677 0.86802 0.87670 0.90407 0.90806 0.93490 0.94398 0.95294 0.95606 0.98340 0.99902 1.01055 1.02813 1.05041 1.06584 1.06840 1.07838 1.08300 1.09400 1.10023 1.11195 1.12368 1.13127 1.14166 1.18763 1.22359 1.23140 1.24254 1.25407 1.33370 1.36882 1.40174 1.49970 1.65520 1.70919 1.72768 22.30856 22.43012 22.47414 22.53822 22.57898 22.59070 22.60394 22.61934 22.62612 22.66697 22.68764 22.73842 22.79896 41.49102 41.51561 41.52931</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O C 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="34">-0.450829 -0.254486 -0.256362 -0.233373 0.551572 0.373501 -0.462656 -0.396714 -0.692446 -0.691441 -0.297239 -0.361934 -0.407121 0.222886 -0.261317 -0.658544 0.206561 0.231161 0.228687 0.226485 0.211377 0.211791 0.211646 0.211023 0.227612 0.263253 0.248509 0.263920 0.364804 0.227340 0.239681 0.221040 0.251272 0.230341</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.086025 -0.254486 -0.256362 -0.026813 0.551572 0.373501 -0.231495 -0.168027 -0.042793 -0.041160 -0.033986 -0.113424 -0.143201 0.222886 0.205704 0.044108</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">-1.78239233e-01 -1.34949508e+00 7.34541611e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.99063799e+02 -1.68422648e+00 1.40868434e+02 5.65311805e+00 1.29550788e+01 1.11393106e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-18.3414 -3.3000 -0.0005 -0.0002 0.0005 5.0344 14.9120 21.6625 40.9526</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               delimiter="|"
                               dictRef="cc:irrep"
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">-6.5822 21.4707 40.7322 46.0132 73.5437 89.4648 124.7016 147.9910 179.1745 204.7615 217.0013 236.3834 251.4950 270.8941 275.5423 324.3354 343.2507 378.0894 396.4081 414.8924 429.4234 438.3678 498.3973 549.1605 561.2054 623.8706 639.5837 688.3513 723.3508 756.8846 796.1425 812.2346 819.2194 852.0251 865.9226 890.1964 895.1347 919.1706 954.8161 963.3923 983.9518 999.8997 1012.4131 1025.0609 1052.8087 1096.3995 1113.1162 1114.0952 1153.3659 1154.8675 1159.9985 1173.7032 1197.3865 1220.6573 1229.3444 1265.2811 1275.8106 1292.7034 1310.0911 1328.9323 1351.9953 1371.4869 1378.2471 1389.2448 1391.6872 1396.9309 1410.3438 1457.1271 1463.2187 1466.2259 1468.1946 1478.8405 1483.3657 1483.9368 1501.7555 1583.1910 1615.5992 1622.3032 2974.0405 2976.5884 2978.2346 2994.9889 3033.9325 3035.1218 3067.0756 3074.0159 3076.9315 3081.3368 3090.4884 3097.2604 3115.7765 3120.8043 3123.9724 3145.1804 3162.8947 3459.2871</array>
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                  <table id="l716.forcematrix"/>
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               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 8 6 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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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rotconst"
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                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.299446</scalar>
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                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.236795</scalar>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-730.632942</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-730.616465</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-730.615521</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-730.678172</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">62.274</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">131.860</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
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                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.115</scalar>
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                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">185.535</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">56.312</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">56.648</scalar>
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                        <list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.672</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.928</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.905</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.868</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.833</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.815</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.164110</scalar>
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                  </module>
               </property>
               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000222141</scalar>
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               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4599</scalar>
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                        inline="InChI=1S/C13H18O3/c1-4-16-13(15)12(14)11-7-5-10(6-8-11)9(2)3/h5-9,12,14H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,10,15,7,8,12,13,4,5,6,11,14,1,3,2/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.1/rA:34OOO1CC3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5;s5;s4;s4;s1s6;s6s7;s6s8;s2s3s11;s2;s15;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s1;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
