<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227182</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.4003"
                        y3="1.2969"
                        z3="-0.8780"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.5796"
                        y3="-1.1372"
                        z3="-0.8309"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.3349"
                        y3="0.1008"
                        z3="0.0446"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.3933"
                        y3="0.3769"
                        z3="0.2112"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.9084"
                        y3="-0.4375"
                        z3="0.1916"/>
                  <atom elementType="C" id="a6" x3="2.1497" y3="0.4598" z3="0.3069"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.6208"
                        y3="-0.5388"
                        z3="0.1178"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.4806"
                        y3="-0.3038"
                        z3="0.3204"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9306"
                        y3="0.2519"
                        z3="0.1088"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.1413"
                        y3="-0.6706"
                        z3="0.0465"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.7029"
                        y3="0.6016"
                        z3="0.3609"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.4451"
                        y3="0.9644"
                        z3="1.1349"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.9674"
                        y3="-1.0039"
                        z3="-0.7460"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.9046"
                        y3="-1.1612"
                        z3="1.0151"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.0768"
                        y3="1.0714"
                        z3="1.2144"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.1579"
                        y3="1.1500"
                        z3="-0.5463"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.5672"
                        y3="-1.1298"
                        z3="-0.8053"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.6185"
                        y3="-1.2426"
                        z3="0.9587"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.4961"
                        y3="-0.9614"
                        z3="1.1976"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.9997"
                        y3="0.8803"
                        z3="1.0055"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.9639"
                        y3="0.9405"
                        z3="-0.7441"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.1201"
                        y3="-1.2762"
                        z3="-0.8653"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.1640"
                        y3="-1.3389"
                        z3="0.9134"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.7549"
                        y3="1.2264"
                        z3="-0.5375"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.6837"
                        y3="1.2528"
                        z3="1.2399"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.6234"
                        y3="0.0083"
                        z3="0.3866"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.3549"
                        y3="0.7826"
                        z3="-1.7022"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.4064"
                        y3="-1.6439"
                        z3="-0.7586"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.0786"
                        y3="-0.5245"
                        z3="0.0042"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <formula concise="C8H18O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</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/C8H18O3/c1-7(10)4-5-8(11)3-2-6-9/h7-11H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,6,5,10,8,4,3,2,1/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s6;s7;s3s9;s8;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;s3;/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-18114.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=000227182.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3800MB</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">000227182</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 12 12 12 12 12 12 12 12 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="29">15.9949146 15.9949146 15.9949146 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="29">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="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 27 8 28 10 29 5 7 12 6 13 14 8 15 16 9 17 18 11 19 10 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4258 0.9726 1.4247 0.9724 1.4212 0.9725 1.5356 1.5343 1.0959 1.536 1.097 1.0963 1.5345 1.0968 1.0974 1.53 1.0974 1.0966 1.5216 1.0964 1.5234 1.0971 1.0967 1.0948 1.0948 1.0955 1.0941 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">4 8 10 1 1 1 5 5 7 4 4 4 6 6 13 5 5 5 8 8 15 4 4 4 9 9 17 2 2 2 6 6 11 7 7 7 10 10 20 3 3 3 9 9 22 8 8 8 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">27 28 29 5 7 12 7 12 12 6 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 6 11 19 11 19 19 10 20 21 20 21 21 9 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">107.8154 107.6864 107.0574 109.6715 109.5532 107.322 111.1548 109.5805 109.4777 111.9793 109.2889 109.7287 108.8033 109.393 107.5395 114.2606 109.5212 108.3656 109.1394 108.2599 107.0415 112.1374 109.4846 109.5542 108.3722 109.7552 107.4156 110.1362 108.2851 107.1391 113.6312 108.5278 108.9182 111.5711 110.1886 110.7974 109.2815 108.9226 105.9071 109.8064 108.385 108.3591 110.7104 110.7162 108.7962 110.833 111.1882 110.6926 108.676 106.7527 108.5576</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">27 27 27 28 28 28 29 29 29 1 1 1 7 7 7 12 12 12 1 1 1 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 2 2 2 6 6 6 19 19 19 7 7 7 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">4 4 4 8 8 8 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">5 7 12 6 11 19 9 22 23 6 13 14 6 13 14 6 13 14 9 17 18 9 17 18 9 17 18 8 15 16 8 15 16 8 15 16 2 11 19 2 11 19 2 11 19 10 20 21 10 20 21 10 20 21 24 25 26 24 25 26 24 25 26 3 22 23 3 22 23 3 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">61.0578 -61.1966 -179.9752 -176.5137 58.6798 -58.6575 179.9966 58.9458 -58.9615 59.618 -61.0131 -178.7043 -179.0869 60.282 -57.4092 -57.9474 -178.5785 63.7303 -57.5544 62.7692 -179.6769 -178.9188 -58.5952 58.9587 59.8815 -179.7949 -62.241 178.857 56.0818 -60.3626 -60.2303 176.9944 60.55 56.9868 -65.7885 177.7671 55.2681 176.9491 -61.7272 178.2505 -60.0685 61.2553 -65.571 56.11 177.4338 -178.7562 -57.1759 59.6982 60.2763 -178.1434 -61.2693 -56.7483 64.832 -178.2939 59.9827 -179.0224 -58.2727 -62.7228 58.2721 179.0217 176.1718 -62.8333 57.9163 179.8013 -60.5583 60.1894 57.697 177.3374 -61.9149 -57.5729 62.0675 -177.1849</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">161</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 4717 LenP2D= 15788.</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= 146 RedAO= T EigKep= 1.56D-03 NBF= 146</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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 8 out of a maximum of 161</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="81">0.00193 0.00256 0.00308 0.00330 0.00373 0.00393 0.00481 0.00544 0.01359 0.01404 0.03465 0.03473 0.03577 0.03609 0.03967 0.04255 0.04676 0.04787 0.04818 0.04822 0.04878 0.05255 0.05467 0.05589 0.05691 0.06043 0.07602 0.07706 0.08343 0.08346 0.08385 0.08408 0.11328 0.12150 0.12160 0.12252 0.12473 0.13560 0.15711 0.16001 0.16012 0.16031 0.16076 0.16447 0.17225 0.17621 0.19694 0.20087 0.21608 0.21936 0.21950 0.22223 0.22735 0.28833 0.29057 0.29305 0.29526 0.29717 0.30267 0.30353 0.33896 0.33983 0.34001 0.34030 0.34040 0.34065 0.34093 0.34109 0.34161 0.34184 0.34220 0.34263 0.34321 0.34370 0.35112 0.37041 0.41829 0.43324 0.52833 0.52885 0.52910</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.79746460D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00210423 0.00000261 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000182 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="151">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="151">2.80321 1.87573 2.80602 1.87188 2.78570 1.87155 2.91664 2.92038 2.09214 2.91511 2.09543 2.09690 2.90322 2.09469 2.09070 2.91747 2.10127 2.09735 2.90790 2.10621 2.89139 2.09268 2.08820 2.10318 2.10360 2.08793 2.08971 2.09303 1.88028 1.89913 1.90984 1.93338 1.93268 1.79243 1.96455 1.92216 1.91105 1.97233 1.91086 1.89890 1.89774 1.91808 1.86278 1.97137 1.92000 1.90495 1.89708 1.89609 1.87159 1.96777 1.89482 1.89791 1.92342 1.91882 1.85759 1.84293 1.93405 1.89979 1.96797 1.90834 1.90889 1.96304 1.91797 1.91090 1.89379 1.90832 1.86730 1.86892 1.93299 1.93112 1.91909 1.92364 1.88841 1.92304 1.93542 1.94574 1.89167 1.88933 1.87684 0.97280 -1.21963 3.02478 3.05671 0.92058 -1.17929 3.12523 1.03285 -1.06114 1.02707 -1.09095 -3.12066 -3.08168 1.08348 -0.94623 -0.94378 -3.06180 1.19166 -1.06924 1.06705 3.08131 3.03913 -1.10776 0.90650 0.89499 3.03128 -1.23764 -2.97380 1.18631 -0.86269 -0.84838 -2.97146 1.26272 1.18470 -0.93838 -2.98738 1.06813 -3.10081 -0.97328 -3.07909 -0.96485 1.16268 -1.04800 1.06624 -3.08941 3.04550 -1.12592 0.92020 0.92535 3.03712 -1.19995 -1.11687 0.99490 3.04102 1.02701 3.12137 -1.07113 -1.03452 1.05984 -3.13266 3.12145 -1.06738 1.02331 3.11145 -1.07048 1.00985 0.98588 3.08714 -1.11571 -1.04497 1.05629 3.13662</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="151">0.00001 0.00005 -0.00001 0.00005 0.00003 0.00004 -0.00002 -0.00005 0.00003 -0.00001 0.00001 0.00002 0.00007 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="151">-0.00032 0.00003 -0.00026 0.00004 -0.00012 0.00005 0.00005 0.00012 0.00004 -0.00004 -0.00004 0.00005 0.00009 0.00007 0.00000 0.00000 0.00000 0.00004 0.00008 0.00006 0.00007 0.00000 -0.00002 0.00006 0.00006 0.00002 0.00002 0.00002 0.00006 0.00002 0.00003 0.00012 0.00030 0.00001 -0.00013 -0.00015 -0.00014 0.00001 0.00010 0.00003 0.00007 -0.00012 -0.00009 0.00009 -0.00025 0.00022 -0.00010 0.00014 -0.00011 0.00009 0.00005 -0.00021 0.00007 -0.00008 0.00007 0.00008 0.00003 0.00023 -0.00015 -0.00006 -0.00011 -0.00008 -0.00005 0.00002 0.00002 0.00010 -0.00001 0.00001 0.00006 0.00009 0.00001 -0.00004 -0.00013 0.00000 -0.00012 0.00001 0.00004 0.00008 0.00000 -0.00076 -0.00090 -0.00087 -0.00062 -0.00050 -0.00053 -0.00049 -0.00054 -0.00048 0.00059 0.00043 0.00047 0.00098 0.00082 0.00085 0.00060 0.00043 0.00047 0.00094 0.00113 0.00113 0.00065 0.00084 0.00084 0.00104 0.00123 0.00123 -0.00137 -0.00113 -0.00098 -0.00119 -0.00095 -0.00080 -0.00133 -0.00108 -0.00093 0.00033 0.00034 0.00004 0.00001 0.00001 -0.00028 -0.00010 -0.00010 -0.00039 0.00119 0.00113 0.00110 0.00101 0.00094 0.00092 0.00093 0.00086 0.00084 -0.00027 -0.00030 -0.00038 -0.00030 -0.00033 -0.00041 -0.00004 -0.00007 -0.00014 -0.00011 -0.00002 -0.00020 -0.00001 0.00008 -0.00010 -0.00007 0.00002 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="151">0.00012 0.00006 0.00006 0.00005 0.00011 0.00003 -0.00006 -0.00021 0.00008 0.00000 0.00010 0.00000 0.00012 0.00002 -0.00001 -0.00004 0.00002 0.00005 0.00003 -0.00001 -0.00005 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00020 0.00017 -0.00008 -0.00012 -0.00019 0.00025 -0.00007 0.00015 0.00001 0.00014 0.00001 -0.00005 0.00010 -0.00005 -0.00017 -0.00007 0.00011 0.00002 0.00008 -0.00013 -0.00001 0.00012 0.00009 -0.00034 0.00005 0.00012 -0.00005 0.00004 0.00008 -0.00015 0.00001 0.00001 0.00000 -0.00007 -0.00001 0.00020 0.00004 -0.00004 -0.00012 -0.00001 0.00004 -0.00009 0.00010 -0.00004 0.00000 -0.00005 -0.00016 0.00007 0.00000 0.00016 -0.00002 -0.00109 -0.00077 -0.00083 -0.00127 -0.00135 -0.00131 -0.00125 -0.00139 -0.00135 0.00110 0.00088 0.00110 0.00071 0.00049 0.00071 0.00078 0.00055 0.00077 -0.00011 0.00010 -0.00010 0.00024 0.00045 0.00025 0.00009 0.00030 0.00011 0.00058 0.00044 0.00038 0.00075 0.00062 0.00055 0.00058 0.00045 0.00039 -0.00027 -0.00015 -0.00013 -0.00012 0.00000 0.00002 -0.00016 -0.00004 -0.00002 0.00102 0.00102 0.00098 0.00078 0.00078 0.00075 0.00075 0.00074 0.00071 -0.00010 -0.00024 -0.00032 -0.00021 -0.00035 -0.00043 -0.00023 -0.00037 -0.00045 0.00057 0.00067 0.00071 0.00060 0.00070 0.00074 0.00074 0.00084 0.00089</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="151">-0.00020 0.00009 -0.00020 0.00009 -0.00001 0.00008 -0.00002 -0.00008 0.00012 -0.00004 0.00006 0.00005 0.00021 0.00009 -0.00001 -0.00004 0.00001 0.00009 0.00011 0.00004 0.00002 0.00003 -0.00001 0.00007 0.00005 0.00000 0.00002 0.00001 0.00026 0.00019 -0.00005 0.00000 0.00012 0.00027 -0.00020 0.00000 -0.00014 0.00014 0.00011 -0.00002 0.00017 -0.00017 -0.00026 0.00002 -0.00014 0.00024 -0.00002 0.00001 -0.00012 0.00021 0.00014 -0.00055 0.00012 0.00004 0.00002 0.00012 0.00011 0.00009 -0.00014 -0.00005 -0.00011 -0.00015 -0.00006 0.00021 0.00006 0.00006 -0.00013 -0.00001 0.00010 0.00000 0.00011 -0.00008 -0.00013 -0.00006 -0.00028 0.00008 0.00004 0.00025 -0.00002 -0.00185 -0.00167 -0.00171 -0.00189 -0.00186 -0.00184 -0.00174 -0.00193 -0.00183 0.00169 0.00130 0.00156 0.00170 0.00130 0.00156 0.00137 0.00098 0.00124 0.00082 0.00122 0.00103 0.00089 0.00129 0.00109 0.00113 0.00153 0.00133 -0.00079 -0.00068 -0.00060 -0.00044 -0.00033 -0.00024 -0.00074 -0.00063 -0.00055 0.00006 0.00019 -0.00008 -0.00011 0.00001 -0.00026 -0.00026 -0.00014 -0.00041 0.00221 0.00214 0.00208 0.00179 0.00173 0.00166 0.00167 0.00161 0.00154 -0.00037 -0.00054 -0.00070 -0.00051 -0.00068 -0.00083 -0.00027 -0.00044 -0.00060 0.00047 0.00065 0.00052 0.00059 0.00078 0.00064 0.00068 0.00087 0.00073</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="151">2.80302 1.87582 2.80582 1.87197 2.78569 1.87163 2.91663 2.92030 2.09226 2.91507 2.09549 2.09695 2.90343 2.09478 2.09069 2.91743 2.10128 2.09744 2.90801 2.10625 2.89141 2.09271 2.08819 2.10325 2.10365 2.08792 2.08973 2.09303 1.88054 1.89931 1.90979 1.93337 1.93280 1.79270 1.96435 1.92216 1.91091 1.97247 1.91097 1.89888 1.89791 1.91791 1.86252 1.97139 1.91987 1.90520 1.89706 1.89610 1.87147 1.96797 1.89496 1.89736 1.92354 1.91885 1.85761 1.84305 1.93416 1.89988 1.96783 1.90829 1.90878 1.96289 1.91791 1.91111 1.89385 1.90838 1.86717 1.86891 1.93310 1.93112 1.91921 1.92356 1.88828 1.92299 1.93515 1.94583 1.89170 1.88958 1.87682 0.97095 -1.22130 3.02307 3.05482 0.91872 -1.18112 3.12349 1.03092 -1.06297 1.02877 -1.08965 -3.11910 -3.07998 1.08479 -0.94467 -0.94241 -3.06082 1.19291 -1.06842 1.06827 3.08234 3.04002 -1.10647 0.90759 0.89612 3.03281 -1.23631 -2.97459 1.18563 -0.86329 -0.84882 -2.97178 1.26248 1.18396 -0.93901 -2.98793 1.06819 -3.10062 -0.97336 -3.07921 -0.96484 1.16242 -1.04826 1.06611 -3.08982 3.04770 -1.12378 0.92228 0.92714 3.03884 -1.19829 -1.11519 0.99651 3.04256 1.02663 3.12083 -1.07183 -1.03503 1.05917 -3.13349 3.12118 -1.06782 1.02271 3.11191 -1.06983 1.01037 0.98648 3.08792 -1.11507 -1.04429 1.05715 3.13735</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">0.000066 0.000015 0.008710 0.002104</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.982159e-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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 27 8 28 10 29 5 7 12 6 13 14 8 15 16 9 17 18 11 19 10 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4834 0.9926 1.4849 0.9906 1.4741 0.9904 1.5434 1.5454 1.1071 1.5426 1.1089 1.1096 1.5363 1.1085 1.1064 1.5439 1.1119 1.1099 1.5388 1.1146 1.5301 1.1074 1.105 1.113 1.1132 1.1049 1.1058 1.1076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">4 8 10 1 1 1 5 5 7 4 4 4 6 6 13 5 5 5 8 8 15 4 4 4 9 9 17 2 2 2 6 6 11 7 7 7 10 10 20 3 3 3 9 9 22 8 8 8 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">27 28 29 5 7 12 7 12 12 6 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 6 11 19 11 19 19 10 20 21 20 21 21 9 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">107.7321 108.8118 109.4257 110.7742 110.7346 102.6989 112.5607 110.1318 109.4948 113.006 109.484 108.799 108.7325 109.8977 106.7293 112.951 110.0082 109.1457 108.6945 108.638 107.2342 112.7448 108.565 108.742 110.2036 109.94 106.432 105.592 110.8131 108.8499 112.7562 109.3396 109.3714 112.4738 109.8914 109.4864 108.5063 109.3386 106.9882 107.081 110.7524 110.645 109.9559 110.2166 108.1978 110.1822 110.8915 111.4829 108.3845 108.2506 107.5348</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">27 27 27 28 28 28 29 29 29 1 1 1 7 7 7 12 12 12 1 1 1 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 2 2 2 6 6 6 19 19 19 7 7 7 20 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">4 4 4 8 8 8 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">5 7 12 6 11 19 9 22 23 6 13 14 6 13 14 6 13 14 9 17 18 9 17 18 9 17 18 8 15 16 8 15 16 8 15 16 2 11 19 2 11 19 2 11 19 10 20 21 10 20 21 10 20 21 24 25 26 24 25 26 24 25 26 3 22 23 3 22 23 3 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">55.7373 -69.8797 173.307 175.1367 52.7453 -67.5682 179.0622 59.1779 -60.7989 58.8469 -62.5067 -178.8009 -176.5673 62.0791 -54.2151 -54.0749 -175.4285 68.2774 -61.2629 61.1376 176.5461 174.1295 -63.4699 51.9386 51.2792 173.6797 -70.9118 -170.386 67.9705 -49.4287 -48.6086 -170.252 72.3488 67.8781 -53.7653 -171.1645 61.1995 -177.6634 -55.7648 -176.4191 -55.282 66.6167 -60.0459 61.0912 -177.0101 174.4942 -64.5105 52.7234 53.0186 174.014 -68.7522 -63.9917 57.0037 174.2375 58.8432 178.8414 -61.3712 -59.2736 60.7245 -179.488 178.8457 -61.1562 58.6313 178.2727 -61.334 57.8604 56.4868 176.8801 -63.9254 -59.8726 60.5207</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.4003"
                                 y3="1.2969"
                                 z3="-0.8780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.5796"
                                 y3="-1.1372"
                                 z3="-0.8309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.3349"
                                 y3="0.1008"
                                 z3="0.0446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.3933"
                                 y3="0.3769"
                                 z3="0.2112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.9084"
                                 y3="-0.4375"
                                 z3="0.1916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="2.1497" y3="0.4598" z3="0.3069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.6208"
                                 y3="-0.5388"
                                 z3="0.1178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.4806"
                                 y3="-0.3038"
                                 z3="0.3204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.9306"
                                 y3="0.2519"
                                 z3="0.1088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.1413"
                                 y3="-0.6706"
                                 z3="0.0465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.7029"
                                 y3="0.6016"
                                 z3="0.3609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.4451"
                                 y3="0.9644"
                                 z3="1.1349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.9674"
                                 y3="-1.0039"
                                 z3="-0.7460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.9046"
                                 y3="-1.1612"
                                 z3="1.0151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.0768"
                                 y3="1.0714"
                                 z3="1.2144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.1579"
                                 y3="1.1500"
                                 z3="-0.5463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.5672"
                                 y3="-1.1298"
                                 z3="-0.8053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.6185"
                                 y3="-1.2426"
                                 z3="0.9587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.4961"
                                 y3="-0.9614"
                                 z3="1.1976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.9997"
                                 y3="0.8803"
                                 z3="1.0055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.9639"
                                 y3="0.9405"
                                 z3="-0.7441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.1201"
                                 y3="-1.2762"
                                 z3="-0.8653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.1640"
                                 y3="-1.3389"
                                 z3="0.9134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.7549"
                                 y3="1.2264"
                                 z3="-0.5375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.6837"
                                 y3="1.2528"
                                 z3="1.2399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.6234"
                                 y3="0.0083"
                                 z3="0.3866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.3549"
                                 y3="0.7826"
                                 z3="-1.7022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.4064"
                                 y3="-1.6439"
                                 z3="-0.7586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.0786"
                                 y3="-0.5245"
                                 z3="0.0042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H18O3/c1-7(10)4-5-8(11)3-2-6-9/h7-11H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,6,5,10,8,4,3,2,1/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s6;s7;s3s9;s8;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.7253671 0.2903470 0.2828895</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                            delimiter="|"
                            dictRef="x:label"
                            size="146">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="146">1.13227 0.85954 0.94231 0.90202 1.35723 1.14493 0.96849 0.53915 0.39240 0.18374 1.13227 0.85955 0.93984 0.90761 1.14286 1.17894 1.14790 0.35894 0.38469 0.39461 1.13230 0.85952 0.94371 0.90106 0.96750 1.13264 1.36394 0.18760 0.41275 0.53025 1.17440 0.81407 0.74136 0.53012 0.90247 0.83810 0.82338 0.02653 0.12241 0.08884 1.17426 0.81416 0.72523 0.61305 0.86314 0.88953 0.92769 0.04022 0.13820 0.27455 1.17425 0.81417 0.72586 0.60554 0.85454 0.89252 0.93411 0.02791 0.13031 0.21624 1.17426 0.81417 0.72540 0.61135 0.87114 0.88984 0.91893 0.06273 0.15275 0.25133 1.17440 0.81412 0.74552 0.51044 0.90987 0.85631 0.79740 0.08201 0.11150 0.04150 1.17423 0.81422 0.72581 0.59210 0.85380 0.88989 0.94277 0.03339 0.11013 0.22122 1.17435 0.81421 0.74614 0.58955 0.78397 0.87151 0.95676 0.05167 0.14260 0.22691 1.17422 0.81426 0.72925 0.67035 0.88734 0.90905 0.93388 0.16172 0.18214 0.26207 0.52317 0.25070 0.51551 0.24735 0.51808 0.28615 0.51718 0.28461 0.51340 0.26144 0.51857 0.28187 0.51769 0.27717 0.52680 0.29586 0.51612 0.26801 0.51345 0.24993 0.52516 0.28792 0.52517 0.28979 0.51129 0.25179 0.51348 0.27123 0.51606 0.28263 0.49878 0.17481 0.49995 0.15838 0.50086 0.15743</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5822 -3.5631 1.0846</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0466</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.2758 -72.2723 -67.1065</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.4389 4.0649 0.5860</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.6090 -6.3874 -1.2216 9.4389 4.0649 0.5860</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">23.3150 -7.5175 -8.0707 5.2386 -82.2668 2.8059 -7.9190 3.7641 2.7922 -1.6146</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3669.7713 -323.9435 -180.3903 188.5202 5.2391 -44.5035 6.8720 -1.8288 -6.3603 -721.4665 -783.6528 -78.8797 3.4896 -10.4909 -2.3038</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="-0.360305"
                                 y3="1.164748"
                                 z3="-1.100989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.475318"
                                 y3="-1.002973"
                                 z3="-1.011699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.372268"
                                 y3="0.183542"
                                 z3="0.059922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.388266"
                                 y3="0.350149"
                                 z3="0.138411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.929317"
                                 y3="-0.435847"
                                 z3="0.30674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.171834"
                                 y3="0.476305"
                                 z3="0.36821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.632519"
                                 y3="-0.56609"
                                 z3="0.162984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.492725"
                                 y3="-0.305173"
                                 z3="0.298892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.957549"
                                 y3="0.22592"
                                 z3="0.14032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.181717"
                                 y3="-0.685187"
                                 z3="0.029057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.728861"
                                 y3="0.603467"
                                 z3="0.418162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.478465"
                                 y3="1.117088"
                                 z3="0.931735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.048468"
                                 y3="-1.143424"
                                 z3="-0.538659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.864703"
                                 y3="-1.048695"
                                 z3="1.229518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.159671"
                                 y3="1.071255"
                                 z3="1.303395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.139259"
                                 y3="1.191185"
                                 z3="-0.475532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.582037"
                                 y3="-1.255128"
                                 z3="-0.708275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.588077"
                                 y3="-1.20359"
                                 z3="1.070414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.514013"
                                 y3="-1.066958"
                                 z3="1.112198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.051491"
                                 y3="0.829638"
                                 z3="1.063915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.94962"
                                 y3="0.933444"
                                 z3="-0.708465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.13988"
                                 y3="-1.263266"
                                 z3="-0.921072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.201352"
                                 y3="-1.408154"
                                 z3="0.875281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.731958"
                                 y3="1.351538"
                                 z3="-0.39495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.732348"
                                 y3="1.139587"
                                 z3="1.38533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.668439"
                                 y3="0.020261"
                                 z3="0.356519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.170351"
                                 y3="0.553942"
                                 z3="-1.859984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.343883"
                                 y3="-1.461279"
                                 z3="-1.141113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.1877"
                                 y3="-0.372008"
                                 z3="-0.025465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C8H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H18O3/c1-7(10)4-5-8(11)3-2-6-9/h7-11H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,6,5,10,8,4,3,2,1/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s6;s7;s3s9;s8;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 4.406698 0.000000 5.237390 8.990882 0.000000 1.483397 4.252172 4.987403 0.000000 2.491331 2.922675 6.336761 1.543421 0.000000 3.007362 2.406549 7.556072 2.573487 1.542611 0.000000 2.492380 5.259348 3.815534 1.545400 2.569170 3.949912 0.000000 4.355018 1.484883 8.881670 3.939200 2.566748 1.536316 5.133680 0.000000 3.027858 6.649744 2.416429 2.572285 3.946310 5.140544 1.543858 6.474044 0.000000 4.393456 7.733973 1.474129 3.933719 5.124641 6.467743 2.555490 7.688581 1.530060 0.000000 5.340642 2.489281 10.116199 5.131025 3.940700 2.560674 6.473031 1.538793 7.700690 9.011683 0.000000 2.036713 4.889171 5.057754 1.107112 2.187254 2.784287 2.180804 4.265404 2.750704 4.216289 5.257738 0.000000 2.761977 2.476508 6.583692 2.180227 1.108856 2.169765 2.830779 2.716348 4.287691 5.280826 4.184784 3.098951 0.000000 3.439657 3.440995 6.464223 2.171914 1.109629 2.185422 2.757992 2.885375 4.173800 5.199962 4.280146 2.565812 1.780222 0.000000 3.484261 3.375353 7.685334 2.892951 2.185966 1.108461 4.285106 2.163473 5.315380 6.702404 2.757390 2.664581 3.087513 2.485274 0.000000 2.576764 2.624282 7.597703 2.733615 2.173279 1.106352 4.209754 2.161178 5.223836 6.612875 2.801810 2.972940 2.577636 3.090105 1.783081 0.000000 2.739098 5.072720 4.126227 2.172298 2.829908 4.271795 1.111942 5.260230 2.192180 2.761671 6.674629 3.087866 2.638334 3.127970 4.843476 4.459447 0.000000 3.439686 5.478449 4.155158 2.173080 2.740420 4.177567 1.109869 5.216986 2.187242 2.842558 6.602620 2.576047 3.089353 2.462811 4.390309 4.692327 1.779446 0.000000 4.988892 2.125213 9.035321 4.264298 2.779877 2.176378 5.257248 1.114556 6.670621 7.780951 2.178959 4.554394 2.968179 2.651969 2.538258 3.083836 5.414726 5.104090 0.000000 3.470100 7.089842 2.609875 2.859936 4.245185 5.281285 2.184769 6.685792 1.107397 2.154771 7.810379 2.592404 4.823990 4.346508 5.222254 5.426278 3.105834 2.505122 6.834123 0.000000 2.629093 6.717253 2.649904 2.760066 4.236951 5.253332 2.177793 6.637225 1.105029 2.163785 7.767705 2.971631 4.508539 4.715264 5.492852 5.100724 2.580723 3.095985 7.006781 1.778338 0.000000 4.495866 7.620184 2.138781 4.219030 5.280995 6.672787 2.819236 7.788640 2.177644 1.112955 9.161484 4.743937 5.203802 5.451324 7.076904 6.756509 2.566692 3.237480 7.921792 3.083019 2.507479 0.000000 5.027834 7.915562 2.137604 4.263124 5.252846 6.665269 2.795594 7.794076 2.181149 1.113177 9.165385 4.498880 5.443338 5.091131 6.840567 6.984598 3.064617 2.628523 7.726539 2.522989 3.091628 1.803235 0.000000 5.144368 2.739205 10.181675 5.244421 4.259952 2.811171 6.670469 2.182157 7.789868 9.153231 1.104885 5.381781 4.451245 4.832771 3.095092 2.598903 6.838086 6.972719 3.099034 7.936167 7.699334 9.264098 9.435752 0.000000 5.667233 3.452019 10.235917 5.329044 4.255395 2.833850 6.701865 2.191881 7.843427 9.199447 1.105826 5.230567 4.741818 4.446519 2.574889 3.192112 7.070312 6.748142 2.535307 7.796635 7.964867 9.476794 9.303877 1.792853 0.000000 6.307133 2.780073 11.045897 6.069602 4.761280 3.526238 7.327021 2.200672 8.631147 9.880812 1.107581 6.270433 4.847642 4.998067 3.783202 3.810313 7.438401 7.393543 2.528764 8.785936 8.731497 9.974106 9.986103 1.792763 1.785388 0.000000 0.992593 4.053945 5.557263 2.020544 2.623670 3.233683 2.735837 4.337851 3.446344 4.603799 5.403210 2.864570 2.472341 3.631088 3.962774 2.767144 2.567494 3.699472 5.003571 4.114142 3.032219 4.465530 5.251711 5.178332 5.908596 6.268107 0.000000 5.387672 0.990555 9.927311 5.226058 3.847993 3.278732 6.182185 2.033388 7.602606 8.640455 2.615860 5.848052 3.365076 4.230225 4.142479 3.512682 5.945282 6.336040 2.433431 8.049969 7.688763 8.488926 8.780075 2.935864 3.646687 2.488435 4.995618 0.000000 6.121838 9.733688 0.990381 5.846520 7.125052 8.411684 4.563207 9.686088 3.289206 2.031015 10.969031 5.977374 7.295244 7.195087 8.574816 8.484361 4.739015 4.800938 9.792878 3.530794 3.557506 2.406246 2.414647 11.061015 11.114077 11.868775 6.358563 10.646381 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5666888 0.2864513 0.2829429</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= 142 142 142 142 142 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 4711 LenP2D= 15741.</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= 146 RedAO= T EigKep= 1.79D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 141 141 141 141 141 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-540.267541718204</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.344773365370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077231647166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.581508945953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236735580583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.592526380950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011017434997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.595455496910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002929115960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.595467897373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012400463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.595471496804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003599431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.595477303336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005806532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.595477423568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.595477456326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.595477476615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.595477477982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.595477478034</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">-540.595477478044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-540.595477478</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.386760759541e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.548791445775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.273552298710e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=59255042.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84308 IEndB=       84308 NGot=   498073600 MDV=   440406747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   440406747 LenY=   440384990</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=  10731 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">6.22486016e-01 -1.40181611e+00 4.26708265e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 8 6 6 6 6 6 6 6 6 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">-0.000985585 0.033092094 -0.005517231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018063798 -0.011586915 -0.030510098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015994153 0.028135051 0.000493599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002093105 -0.026076280 0.009152019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005526086 0.003722368 0.003855450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003148162 -0.003852007 -0.008494482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004181625 0.005268744 0.003196552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002050320 0.011628813 0.018418538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006414545 -0.001577567 0.000431450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014970442 -0.005248266 0.001319047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000430380 0.007114358 0.003480107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000835443 0.007390242 0.002921835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000616723 -0.005325054 -0.005036307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000823727 -0.006192811 0.005603687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001721254 0.003418509 0.006215090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000075297 0.005292925 -0.003849760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003458362 -0.006408375 -0.006600574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000560379 -0.005552333 0.005554264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001260274 -0.003544877 0.014518430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001306147 0.002671671 0.006402381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001114581 0.002819383 -0.004756291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007628291 -0.009392132 -0.009193661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006828818 -0.010103115 0.008744999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001916772 0.004047028 -0.004928060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001938132 0.005058030 0.005750882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007100292 -0.003929830 0.002661187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001209425 -0.006720086 -0.015744484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012277379 -0.009464177 -0.003495324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016714125 -0.004685393 -0.000593246</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033092094</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009357692</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">-540.608546918254</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.608564971089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018052834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.608564804682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000166407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.608565217271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000412589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.608565227759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.608565229418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.608565229453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.608565229470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-540.608565229</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.379151445907e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.533953920251e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.205164791758e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=59255042.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84308 IEndB=       84308 NGot=   498073600 MDV=   440406747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   440406747 LenY=   440384990</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=  10731 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="146">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="146">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="146">-18.753570 -18.749514 -18.746318 -9.948968 -9.940781 -9.936036 -9.891899 -9.889021 -9.886577 -9.885453 -9.880183 -0.919001 -0.914002 -0.913021 -0.722590 -0.706217 -0.670807 -0.629919 -0.580169 -0.533402 -0.523699 -0.511263 -0.455931 -0.447044 -0.426833 -0.408440 -0.400611 -0.393958 -0.380049 -0.369768 -0.360179 -0.335861 -0.332856 -0.325587 -0.312404 -0.304709 -0.292996 -0.284593 -0.281123 -0.269246 -0.263910 -0.256717 -0.214768 -0.209887 -0.207283 0.043546 0.044259 0.054586 0.087629 0.093726 0.104319 0.111080 0.120050 0.124242 0.131914 0.135103 0.139190 0.152917 0.159794 0.165890 0.168950 0.174207 0.183451 0.191767 0.201052 0.202930 0.209454 0.214846 0.219396 0.238437 0.251760 0.255921 0.263481 0.270997 0.286018 0.303399 0.306437 0.326693 0.333282 0.337304 0.357739 0.364773 0.376850 0.383433 0.392794 0.401588 0.416245 0.435470 0.460911 0.462747 0.491404 0.500592 0.512017 0.524405 0.537975 0.567439 0.656122 0.658740 0.689821 0.711010 0.738922 0.775272 0.793266 0.803507 0.838824 0.868223 0.875990 0.895709 0.912288 0.928769 0.954948 0.977767 0.995215 1.002019 1.014930 1.028246 1.035980 1.060468 1.066219 1.090565 1.104684 1.111341 1.150222 1.158138 1.183503 1.204354 1.208450 1.235237 1.285648 1.301784 1.389867 1.506036 1.647993 1.662958 1.685601 22.456265 22.528688 22.563151 22.616784 22.630521 22.649781 22.679714 22.691461 41.490880 41.494200 41.520350</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="146">29.119037 29.119214 29.118635 15.961357 15.960470 15.960356 15.957270 15.956212 15.956820 15.956644 15.957033 2.515677 2.540574 2.519747 1.505406 1.467349 1.499980 1.511523 1.545304 1.616316 1.294455 1.376606 1.285619 1.608070 1.066851 1.430055 1.185223 1.156397 1.308265 1.217476 1.182538 1.256072 1.270467 1.428791 1.399678 1.469238 1.437848 1.299571 1.157501 1.963408 1.905832 1.887366 2.201693 2.208336 2.215296 1.409595 1.414699 1.426619 1.420578 1.356821 1.474700 1.309238 1.209593 1.250273 1.500463 1.321180 1.235241 1.240141 1.103590 1.220023 1.252808 1.317325 1.205458 1.432490 1.318392 1.202614 1.369781 1.260324 1.436470 1.571507 1.652637 1.616447 1.920940 1.515299 1.535216 1.301539 1.548883 1.447454 1.463410 1.646444 1.448599 1.704529 1.977208 1.928485 1.689760 1.968973 1.939748 2.476642 2.156944 1.849074 2.526410 2.603935 1.864397 1.986948 1.607043 2.049275 2.416915 2.491867 1.977515 2.385177 2.408221 2.633162 2.604965 2.731560 3.059131 3.131513 3.115171 3.215848 3.182899 2.997925 2.761314 2.985311 2.874034 2.943229 2.951842 2.745643 2.668013 2.662645 2.589319 2.688888 2.561949 2.583607 2.617745 2.569164 2.731489 2.716369 2.740558 2.660235 2.899120 2.818090 2.958053 2.973024 4.813684 4.554994 4.831501 57.414408 57.411281 57.410233 57.407728 57.388397 57.387506 57.373950 57.376993 105.852205 105.851887 105.849630</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.379151445906D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT896.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 04:56:18 2018</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="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O C C C C C C C C 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="29">-0.422092 -0.447219 -0.431261 -0.061688 -0.460028 -0.375442 -0.471897 -0.043075 -0.357559 -0.357667 -0.724273 0.226132 0.237141 0.195769 0.198206 0.225164 0.199564 0.205139 0.177344 0.215870 0.236618 0.186922 0.185042 0.236915 0.215282 0.201310 0.326408 0.341665 0.341709</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="40">-9.93604 -9.89190 -9.88902 -9.88658 -9.88545 -9.88018 -0.91900 -0.91400 -0.91302 -0.72259 -0.70622 -0.67081 -0.62992 -0.58017 -0.53340 -0.52370 -0.51126 -0.45593 -0.44704 -0.42683 -0.40844 -0.40061 -0.39396 -0.38005 -0.36977 -0.36018 -0.33586 -0.33286 -0.32559 -0.31240 -0.30471 -0.29300 -0.28459 -0.28112 -0.26925 -0.26391 -0.25672 -0.21477 -0.20989 -0.20728</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">0.04355 0.04426 0.05459 0.08763 0.09373 0.10432 0.11108 0.12005 0.12424 0.13191 0.13510 0.13919 0.15292 0.15979 0.16589 0.16895 0.17421 0.18345 0.19177 0.20105 0.20293 0.20945 0.21485 0.21940 0.23844 0.25176 0.25592 0.26348 0.27100 0.28602 0.30340 0.30644 0.32669 0.33328 0.33730 0.35774 0.36477 0.37685 0.38343 0.39279 0.40159 0.41624 0.43547 0.46091 0.46275 0.49140 0.50059 0.51202 0.52441 0.53798 0.56744 0.65612 0.65874 0.68982 0.71101 0.73892 0.77527 0.79327 0.80351 0.83882 0.86822 0.87599 0.89571 0.91229 0.92877 0.95495 0.97777 0.99521 1.00202 1.01493 1.02825 1.03598 1.06047 1.06622 1.09056 1.10468 1.11134 1.15022 1.15814 1.18350 1.20435 1.20845 1.23524 1.28565 1.30178 1.38987 1.50604 1.64799 1.66296 1.68560 22.45626 22.52869 22.56315 22.61678 22.63052 22.64978 22.67971 22.69146 41.49088 41.49420 41.52035</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="146">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="146">-18.75357 -18.74951 -18.74632 -9.94897 -9.94078 -9.93604 -9.89190 -9.88902 -9.88658 -9.88545 -9.88018 -0.91900 -0.91400 -0.91302 -0.72259 -0.70622 -0.67081 -0.62992 -0.58017 -0.53340 -0.52370 -0.51126 -0.45593 -0.44704 -0.42683 -0.40844 -0.40061 -0.39396 -0.38005 -0.36977 -0.36018 -0.33586 -0.33286 -0.32559 -0.31240 -0.30471 -0.29300 -0.28459 -0.28112 -0.26925 -0.26391 -0.25672 -0.21477 -0.20989 -0.20728 0.04355 0.04426 0.05459 0.08763 0.09373 0.10432 0.11108 0.12005 0.12424 0.13191 0.13510 0.13919 0.15292 0.15979 0.16589 0.16895 0.17421 0.18345 0.19177 0.20105 0.20293 0.20945 0.21485 0.21940 0.23844 0.25176 0.25592 0.26348 0.27100 0.28602 0.30340 0.30644 0.32669 0.33328 0.33730 0.35774 0.36477 0.37685 0.38343 0.39279 0.40159 0.41624 0.43547 0.46091 0.46275 0.49140 0.50059 0.51202 0.52441 0.53798 0.56744 0.65612 0.65874 0.68982 0.71101 0.73892 0.77527 0.79327 0.80351 0.83882 0.86822 0.87599 0.89571 0.91229 0.92877 0.95495 0.97777 0.99521 1.00202 1.01493 1.02825 1.03598 1.06047 1.06622 1.09056 1.10468 1.11134 1.15022 1.15814 1.18350 1.20435 1.20845 1.23524 1.28565 1.30178 1.38987 1.50604 1.64799 1.66296 1.68560 22.45626 22.52869 22.56315 22.61678 22.63052 22.64978 22.67971 22.69146 41.49088 41.49420 41.52035</array>
                        <matrix cols="146"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="146">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="146">1.13238 0.85945 0.94797 0.91421 1.34138 1.12929 0.95924 0.54062 0.39828 0.21625 1.13237 0.85948 0.94429 0.92456 1.11781 1.22673 1.08578 0.36271 0.44366 0.37155 1.13238 0.85947 0.94639 0.91834 0.95502 1.11716 1.35713 0.20282 0.42627 0.53586 1.17449 0.81405 0.74137 0.55849 0.89512 0.86657 0.76487 0.02548 0.13628 0.07895 1.17428 0.81418 0.72252 0.62955 0.85864 0.88530 0.92221 0.04218 0.14556 0.24899 1.17428 0.81417 0.72549 0.61340 0.85035 0.88700 0.93070 0.02910 0.13189 0.21589 1.17431 0.81419 0.72369 0.62484 0.86420 0.88082 0.91297 0.06312 0.14625 0.22326 1.17450 0.81412 0.74420 0.54141 0.90347 0.86727 0.75107 0.07175 0.12822 0.03386 1.17426 0.81423 0.72527 0.60316 0.84613 0.88495 0.93978 0.03024 0.11631 0.21775 1.17444 0.81422 0.74332 0.61467 0.76920 0.85531 0.94532 0.06145 0.13595 0.22902 1.17425 0.81430 0.72655 0.68570 0.88250 0.90162 0.92642 0.16486 0.18513 0.25690 0.51789 0.27645 0.50926 0.25144 0.51258 0.29803 0.51277 0.29688 0.50828 0.25737 0.51206 0.29825 0.51235 0.29280 0.51730 0.30486 0.51172 0.27872 0.50922 0.24657 0.51590 0.29739 0.51616 0.30138 0.50765 0.25838 0.50843 0.27454 0.51057 0.28475 0.48984 0.18665 0.49105 0.17100 0.49129 0.16929</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O C C C C C C C C 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="29">-0.439061 -0.468957 -0.450829 -0.055681 -0.443406 -0.372261 -0.427642 -0.029861 -0.352094 -0.342911 -0.718232 0.205657 0.239305 0.189396 0.190342 0.234345 0.189691 0.194851 0.177842 0.209557 0.244208 0.186712 0.182461 0.233966 0.217037 0.204680 0.323512 0.337953 0.339421</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">7.89656053e-01 -1.40431658e+00 4.54190436e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.0071 -3.5694 1.1544</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2546</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.8617 -72.2157 -67.5182</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.2204 2.9393 2.2934</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.3368 -7.0171 -2.3197 9.2204 2.9393 2.2934</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">18.8174 -4.2267 -5.7875 5.7827 -75.1297 -6.3942 -2.4246 -0.0980 3.3583 1.0856</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3572.8937 -306.0615 -211.0345 168.4305 -1.5378 -47.2724 8.5983 -2.4691 -0.7185 -748.2663 -780.8094 -83.1348 20.3628 -14.4084 -10.1069</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-540.6085652</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.468E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.556E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.9416996,-5.2170786,-1.7246211,6.8551359,2.1853051,1.7050917</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H18O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7896561 -1.4043166 0.4541904</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="-0.36030483"
                        y3="1.16474844"
                        z3="-1.10098888">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000015276 0.000000530 0.000013951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000025270 0.000007416 0.000036373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005535 0.000044652 0.000041004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006455 -0.000054332 0.000033258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000011391 0.000071140 -0.000029408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000056385 0.000007699 -0.000018294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000022447 0.000071044 -0.000039901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000014945 -0.000038191 -0.000021726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000012528 -0.000026680 -0.000015236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000038545 -0.000010240 -0.000013982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000058713 0.000014866 -0.000045111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008039 0.000022295 0.000022419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003602 -0.000028242 0.000010673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000632 -0.000011855 0.000012442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005490 0.000025988 0.000005833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008071 0.000003894 0.000003976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005828 -0.000017080 0.000008985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000033837 -0.000004461 0.000032821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003665 0.000007247 0.000005995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000012858 0.000017932 -0.000003853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000025344 0.000001810 0.000004462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004898 -0.000038619 0.000012978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000291 0.000005409 0.000023430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000021572 -0.000004001 -0.000008117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000019985 0.000008600 -0.000000317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005120 0.000004598 0.000016425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000012015 -0.000033672 -0.000048330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000043698 -0.000015390 -0.000014607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000027092 -0.000032356 -0.000026143</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.47531752"
                        y3="-1.00297291"
                        z3="-1.01169885"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.37226813"
                        y3="0.18354245"
                        z3="0.05992161"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.38826631"
                        y3="0.35014855"
                        z3="0.13841052"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.92931732"
                        y3="-0.43584668"
                        z3="0.30673976"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.17183421"
                        y3="0.47630493"
                        z3="0.36820955"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.63251871"
                        y3="-0.56608974"
                        z3="0.16298426"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.49272525"
                        y3="-0.3051732"
                        z3="0.29889249"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.95754881"
                        y3="0.22592035"
                        z3="0.14032037"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.18171673"
                        y3="-0.68518705"
                        z3="0.02905678"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.72886068"
                        y3="0.60346728"
                        z3="0.41816154"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.4784652"
                        y3="1.1170884"
                        z3="0.93173501"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.04846844"
                        y3="-1.14342375"
                        z3="-0.53865873"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.86470327"
                        y3="-1.04869477"
                        z3="1.22951794"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.15967073"
                        y3="1.0712552"
                        z3="1.30339456"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.139259"
                        y3="1.19118537"
                        z3="-0.47553154"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.58203741"
                        y3="-1.25512831"
                        z3="-0.70827529"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.58807684"
                        y3="-1.20359001"
                        z3="1.07041364"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.51401262"
                        y3="-1.0669579"
                        z3="1.1121985"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.05149086"
                        y3="0.8296376"
                        z3="1.0639154"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.94962027"
                        y3="0.93344359"
                        z3="-0.70846549"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.13987988"
                        y3="-1.26326559"
                        z3="-0.92107169"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.20135214"
                        y3="-1.40815351"
                        z3="0.87528139"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.73195816"
                        y3="1.3515379"
                        z3="-0.39495022"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.73234797"
                        y3="1.13958708"
                        z3="1.38533012"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.66843883"
                        y3="0.02026084"
                        z3="0.3565188"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.17035106"
                        y3="0.55394186"
                        z3="-1.85998391"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.34388297"
                        y3="-1.46127887"
                        z3="-1.14111284"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.1876998"
                        y3="-0.37200755"
                        z3="-0.02546479"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H18O3/c1-7(10)4-5-8(11)3-2-6-9/h7-11H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,6,5,10,8,4,3,2,1/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s6;s7;s3s9;s8;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;s3;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227182</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H18O3)]</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="-0.36031"
                        y3="1.16475"
                        z3="-1.10099"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.47532"
                        y3="-1.00297"
                        z3="-1.0117"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.37227"
                        y3="0.18354"
                        z3="0.05992"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.38827"
                        y3="0.35015"
                        z3="0.13841"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.92932"
                        y3="-0.43585"
                        z3="0.30674"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.17183"
                        y3="0.47631"
                        z3="0.36821"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.63252"
                        y3="-0.56609"
                        z3="0.16298"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.49273"
                        y3="-0.30517"
                        z3="0.29889"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.95755"
                        y3="0.22592"
                        z3="0.14032"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.18172"
                        y3="-0.68519"
                        z3="0.02906"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.72886"
                        y3="0.60347"
                        z3="0.41816"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.47847"
                        y3="1.11709"
                        z3="0.93174"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.04847"
                        y3="-1.14342"
                        z3="-0.53866"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.8647"
                        y3="-1.04869"
                        z3="1.22952"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.15967"
                        y3="1.07126"
                        z3="1.3034"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.13926"
                        y3="1.19119"
                        z3="-0.47553"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.58204"
                        y3="-1.25513"
                        z3="-0.70828"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.58808"
                        y3="-1.20359"
                        z3="1.07041"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.51401"
                        y3="-1.06696"
                        z3="1.1122"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.05149"
                        y3="0.82964"
                        z3="1.06391"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.94962"
                        y3="0.93344"
                        z3="-0.70847"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.13988"
                        y3="-1.26327"
                        z3="-0.92107"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.20135"
                        y3="-1.40815"
                        z3="0.87528"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.73196"
                        y3="1.35154"
                        z3="-0.39495"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.73235"
                        y3="1.13959"
                        z3="1.38533"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.66844"
                        y3="0.02026"
                        z3="0.35652"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.17035"
                        y3="0.55394"
                        z3="-1.85998"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.34388"
                        y3="-1.46128"
                        z3="-1.14111"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.1877"
                        y3="-0.37201"
                        z3="-0.02547"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <formula concise="C8H18O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</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/C8H18O3/c1-7(10)4-5-8(11)3-2-6-9/h7-11H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,6,5,10,8,4,3,2,1/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s6;s7;s3s9;s8;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;s3;/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-18661.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=000227182-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">000227182</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 12 12 12 12 12 12 12 12 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="29">15.9949146 15.9949146 15.9949146 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="29">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="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000104 0.000030 0.025473 0.008285</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">-1.365461e-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">634.9137225344</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.360305"
                                 y3="1.164748"
                                 z3="-1.100989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.475318"
                                 y3="-1.002973"
                                 z3="-1.011699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.372268"
                                 y3="0.183542"
                                 z3="0.059922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.388266"
                                 y3="0.350149"
                                 z3="0.138411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.929317"
                                 y3="-0.435847"
                                 z3="0.30674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.171834"
                                 y3="0.476305"
                                 z3="0.36821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.632519"
                                 y3="-0.56609"
                                 z3="0.162984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.492725"
                                 y3="-0.305173"
                                 z3="0.298892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.957549"
                                 y3="0.22592"
                                 z3="0.14032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.181717"
                                 y3="-0.685187"
                                 z3="0.029057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.728861"
                                 y3="0.603467"
                                 z3="0.418162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.478465"
                                 y3="1.117088"
                                 z3="0.931735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.048468"
                                 y3="-1.143424"
                                 z3="-0.538659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.864703"
                                 y3="-1.048695"
                                 z3="1.229518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.159671"
                                 y3="1.071255"
                                 z3="1.303395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.139259"
                                 y3="1.191185"
                                 z3="-0.475532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.582037"
                                 y3="-1.255128"
                                 z3="-0.708275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.588077"
                                 y3="-1.20359"
                                 z3="1.070414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.514013"
                                 y3="-1.066958"
                                 z3="1.112198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.051491"
                                 y3="0.829638"
                                 z3="1.063915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.94962"
                                 y3="0.933444"
                                 z3="-0.708465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.13988"
                                 y3="-1.263266"
                                 z3="-0.921072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.201352"
                                 y3="-1.408154"
                                 z3="0.875281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.731958"
                                 y3="1.351538"
                                 z3="-0.39495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.732348"
                                 y3="1.139587"
                                 z3="1.38533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.668439"
                                 y3="0.020261"
                                 z3="0.356519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.170351"
                                 y3="0.553942"
                                 z3="-1.859984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.343883"
                                 y3="-1.461279"
                                 z3="-1.141113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.1877"
                                 y3="-0.372008"
                                 z3="-0.025465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C8H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H18O3/c1-7(10)4-5-8(11)3-2-6-9/h7-11H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,6,5,10,8,4,3,2,1/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s6;s7;s3s9;s8;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 4.406698 0.000000 5.237390 8.990882 0.000000 1.483397 4.252173 4.987404 0.000000 2.491331 2.922676 6.336761 1.543421 0.000000 3.007362 2.406550 7.556072 2.573487 1.542611 0.000000 2.492380 5.259348 3.815533 1.545401 2.569170 3.949912 0.000000 4.355017 1.484883 8.881669 3.939199 2.566748 1.536316 5.133680 0.000000 3.027858 6.649745 2.416429 2.572285 3.946309 5.140544 1.543858 6.474044 0.000000 4.393456 7.733973 1.474128 3.933720 5.124641 6.467743 2.555490 7.688581 1.530060 0.000000 5.340643 2.489281 10.116199 5.131025 3.940701 2.560674 6.473031 1.538793 7.700691 9.011683 0.000000 2.036713 4.889171 5.057754 1.107111 2.187253 2.784286 2.180804 4.265403 2.750705 4.216290 5.257738 0.000000 2.761977 2.476508 6.583691 2.180227 1.108856 2.169766 2.830779 2.716348 4.287690 5.280825 4.184785 3.098951 0.000000 3.439657 3.440996 6.464222 2.171914 1.109629 2.185422 2.757992 2.885375 4.173800 5.199961 4.280147 2.565812 1.780223 0.000000 3.484262 3.375353 7.685334 2.892951 2.185966 1.108460 4.285107 2.163473 5.315381 6.702405 2.757390 2.664581 3.087513 2.485274 0.000000 2.576765 2.624282 7.597703 2.733615 2.173279 1.106352 4.209754 2.161178 5.223836 6.612875 2.801810 2.972940 2.577636 3.090105 1.783082 0.000000 2.739097 5.072720 4.126227 2.172298 2.829907 4.271794 1.111942 5.260229 2.192179 2.761671 6.674629 3.087865 2.638334 3.127969 4.843475 4.459446 0.000000 3.439686 5.478450 4.155157 2.173081 2.740420 4.177567 1.109870 5.216987 2.187242 2.842558 6.602620 2.576047 3.089354 2.462811 4.390309 4.692327 1.779446 0.000000 4.988892 2.125213 9.035321 4.264298 2.779877 2.176378 5.257249 1.114557 6.670622 7.780951 2.178959 4.554394 2.968179 2.651969 2.538258 3.083836 5.414726 5.104090 0.000000 3.470099 7.089843 2.609875 2.859936 4.245185 5.281285 2.184769 6.685792 1.107397 2.154771 7.810379 2.592405 4.823990 4.346508 5.222254 5.426279 3.105833 2.505123 6.834124 0.000000 2.629093 6.717253 2.649905 2.760066 4.236951 5.253332 2.177793 6.637225 1.105029 2.163786 7.767705 2.971631 4.508539 4.715264 5.492852 5.100723 2.580723 3.095985 7.006781 1.778337 0.000000 4.495866 7.620184 2.138781 4.219031 5.280994 6.672787 2.819236 7.788640 2.177644 1.112956 9.161485 4.743937 5.203802 5.451324 7.076905 6.756510 2.566692 3.237480 7.921793 3.083020 2.507480 0.000000 5.027834 7.915562 2.137604 4.263125 5.252845 6.665269 2.795593 7.794075 2.181149 1.113176 9.165385 4.498880 5.443337 5.091130 6.840568 6.984598 3.064617 2.628522 7.726539 2.522990 3.091628 1.803235 0.000000 5.144368 2.739205 10.181675 5.244421 4.259952 2.811171 6.670469 2.182156 7.789868 9.153231 1.104885 5.381781 4.451245 4.832771 3.095092 2.598903 6.838085 6.972719 3.099033 7.936167 7.699333 9.264098 9.435752 0.000000 5.667233 3.452019 10.235917 5.329044 4.255396 2.833850 6.701865 2.191881 7.843427 9.199447 1.105826 5.230567 4.741819 4.446519 2.574888 3.192112 7.070311 6.748142 2.535307 7.796636 7.964867 9.476794 9.303877 1.792853 0.000000 6.307134 2.780073 11.045897 6.069602 4.761280 3.526239 7.327022 2.200673 8.631147 9.880813 1.107581 6.270433 4.847643 4.998067 3.783202 3.810313 7.438401 7.393543 2.528764 8.785936 8.731497 9.974107 9.986103 1.792763 1.785388 0.000000 0.992593 4.053946 5.557263 2.020545 2.623670 3.233683 2.735837 4.337851 3.446344 4.603800 5.403210 2.864570 2.472341 3.631089 3.962775 2.767144 2.567494 3.699473 5.003571 4.114142 3.032219 4.465530 5.251711 5.178332 5.908595 6.268107 0.000000 5.387672 0.990554 9.927311 5.226058 3.847993 3.278732 6.182185 2.033388 7.602606 8.640456 2.615860 5.848052 3.365077 4.230226 4.142479 3.512681 5.945282 6.336040 2.433430 8.049969 7.688762 8.488926 8.780075 2.935865 3.646687 2.488435 4.995618 0.000000 6.121838 9.733688 0.990382 5.846520 7.125052 8.411684 4.563207 9.686088 3.289206 2.031015 10.969032 5.977374 7.295244 7.195087 8.574817 8.484361 4.739015 4.800939 9.792878 3.530794 3.557507 2.406246 2.414647 11.061015 11.114077 11.868775 6.358564 10.646381 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H18O3</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="-0.343791"
                                 y3="-1.146281"
                                 z3="1.110322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.469327"
                                 y3="1.056101"
                                 z3="0.941091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.367586"
                                 y3="-0.255013"
                                 z3="-0.071783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.382292"
                                 y3="-0.373544"
                                 z3="-0.155324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.926891"
                                 y3="0.41977"
                                 z3="-0.352408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.178547"
                                 y3="-0.481262"
                                 z3="-0.38627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.635879"
                                 y3="0.528703"
                                 z3="-0.20759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.49151"
                                 y3="0.315449"
                                 z3="-0.345695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.952709"
                                 y3="-0.275526"
                                 z3="-0.155875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.185917"
                                 y3="0.626298"
                                 z3="-0.072253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.736646"
                                 y3="-0.584054"
                                 z3="-0.437427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.466075"
                                 y3="-1.167237"
                                 z3="-0.922609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.040325"
                                 y3="1.156158"
                                 z3="0.468827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.854368"
                                 y3="1.001002"
                                 z3="-1.294845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.170785"
                                 y3="-1.106981"
                                 z3="-1.301201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.154788"
                                 y3="-1.168071"
                                 z3="0.480762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.590876"
                                 y3="1.246723"
                                 z3="0.640252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.599577"
                                 y3="1.136188"
                                 z3="-1.135736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.503559"
                                 y3="1.050029"
                                 z3="-1.183838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.042135"
                                 y3="-0.910454"
                                 z3="-1.058759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.936033"
                                 y3="-0.954406"
                                 z3="0.715866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.148283"
                                 y3="1.235953"
                                 z3="0.85811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.214451"
                                 y3="1.320578"
                                 z3="-0.941922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.748841"
                                 y3="-1.304688"
                                 z3="0.400015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.743875"
                                 y3="-1.15188"
                                 z3="-1.386307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.670328"
                                 y3="0.01038"
                                 z3="-0.397143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.158725"
                                 y3="-0.508752"
                                 z3="1.848257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.333396"
                                 y3="1.527237"
                                 z3="1.053399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.188496"
                                 y3="0.294758"
                                 z3="-0.003112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C8H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H18O3/c1-7(10)4-5-8(11)3-2-6-9/h7-11H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,6,5,10,8,4,3,2,1/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s6;s7;s3s9;s8;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5666886 0.2864513 0.2829429</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= 5253 NPrTT= 25936 LenC2= 4711 LenP2D= 15741.</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= 146 RedAO= T EigKep= 1.79D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 141 141 141 141 141 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-540.297280504251</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.359476895265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062196391015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.590585195466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.231108300201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.604895574670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014310379204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.608469227454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003573652784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.608486038951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016811497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.608491471400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005432449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.608573929006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082457606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.608573946340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.608574024915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.608574032211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.608574034728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.608574034741</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">-540.608574034745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-540.608574035</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.379151255209e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.533953903997e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.205164819069e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=59255290.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84556 IEndB=       84556 NGot=   402653184 MDV=   344986083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986083 LenY=   344964326</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=  10731 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652744 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=59179208.</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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 5.05D-15 1.11D-09 XBig12= 8.29D+01 1.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 5.05D-15 1.11D-09 XBig12= 6.35D+00 3.35D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 5.05D-15 1.11D-09 XBig12= 1.19D-02 1.21D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 5.05D-15 1.11D-09 XBig12= 1.57D-06 1.42D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 4 Test12= 5.05D-15 1.11D-09 XBig12= 7.26D-11 8.74D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.05D-15 1.11D-09 XBig12= 2.98D-15 6.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 384 with 90 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 98.96 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">125.809 -0.726 86.561 -0.278 2.082 84.497</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">150.798 3.373 144.165 0.218 3.548 146.646</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">PT860.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 05:00:07 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-18.75357 -18.74951 -18.74632 -9.94897 -9.94078 -9.93604 -9.89190 -9.88902 -9.88658 -9.88545 -9.88018 -0.91900 -0.91400 -0.91302 -0.72259 -0.70622 -0.67081 -0.62992 -0.58017 -0.53340 -0.52370 -0.51126 -0.45593 -0.44704 -0.42683 -0.40844 -0.40061 -0.39396 -0.38005 -0.36977 -0.36018 -0.33586 -0.33286 -0.32559 -0.31240 -0.30471 -0.29300 -0.28459 -0.28112 -0.26925 -0.26391 -0.25672 -0.21477 -0.20989 -0.20728</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">0.04355 0.04426 0.05459 0.08763 0.09373 0.10432 0.11108 0.12005 0.12424 0.13191 0.13510 0.13919 0.15292 0.15980 0.16589 0.16895 0.17421 0.18345 0.19177 0.20105 0.20293 0.20945 0.21485 0.21940 0.23844 0.25176 0.25592 0.26348 0.27100 0.28602 0.30340 0.30644 0.32670 0.33328 0.33731 0.35774 0.36477 0.37685 0.38343 0.39279 0.40159 0.41625 0.43547 0.46091 0.46275 0.49141 0.50059 0.51202 0.52441 0.53798 0.56744 0.65612 0.65874 0.68982 0.71101 0.73893 0.77527 0.79327 0.80351 0.83882 0.86822 0.87599 0.89571 0.91229 0.92877 0.95495 0.97777 0.99521 1.00202 1.01493 1.02824 1.03598 1.06047 1.06622 1.09056 1.10468 1.11134 1.15022 1.15814 1.18350 1.20435 1.20845 1.23524 1.28565 1.30178 1.38986 1.50604 1.64799 1.66296 1.68560 22.45626 22.52868 22.56315 22.61678 22.63052 22.64978 22.67971 22.69146 41.49088 41.49420 41.52035</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O C C C C C C C C 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="29">-0.439063 -0.468954 -0.450831 -0.055624 -0.443433 -0.372263 -0.427667 -0.029887 -0.352127 -0.342887 -0.718197 0.205639 0.239309 0.189397 0.190348 0.234350 0.189693 0.194850 0.177851 0.209564 0.244216 0.186705 0.182457 0.233961 0.217034 0.204673 0.323515 0.337949 0.339421</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.115548 -0.131005 -0.111410 0.150015 -0.014727 0.052435 -0.043124 0.147964 0.101653 0.026275 -0.062529</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">7.74452309e-01 1.39642289e+00 -5.02153475e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.25809052e+02 -7.25881768e-01 8.65609391e+01 -2.78382863e-01 2.08185322e+00 8.44969999e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.6059 -3.2505 -0.0006 -0.0004 0.0002 20.0482 35.4165 46.2001 58.3738</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">35.1437 45.5629 58.3110 72.0043 86.3227 139.4448 145.6900 157.9906 222.9241 229.9682 269.1599 274.3413 285.8422 296.5944 314.0464 376.8282 415.9167 436.9871 462.0156 518.9856 546.8098 759.5199 766.9928 803.0570 833.5055 880.7571 912.9540 958.3395 970.2924 989.6171 1017.4890 1040.9910 1049.3483 1064.7574 1073.9244 1082.6753 1106.3400 1123.5387 1147.4376 1160.5232 1207.5186 1232.1419 1244.2243 1256.7777 1276.7692 1279.7094 1283.1396 1313.7591 1318.7547 1333.1855 1355.0578 1360.7148 1364.7155 1384.3262 1386.9474 1415.0723 1447.1977 1455.9556 1466.6744 1468.7568 1472.3796 1473.1779 1488.6720 2920.3777 2923.6341 2948.6072 2966.4596 2967.1773 2971.7708 2986.0846 2998.3666 3001.6642 3011.5905 3033.1098 3059.1669 3062.3663 3073.7973 3085.5698 3534.5285 3562.4168 3563.8952</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">4.1586 4.0772 2.8734 3.5216 2.4970 2.8117 2.8016 2.6187 3.2046 1.1690 2.7090 1.1388 1.1311 1.9399 1.4561 2.9626 2.5321 3.0521 2.3116 2.8366 3.0727 1.4083 1.3222 2.7930 1.6341 1.5415 1.8922 1.6688 4.7807 3.4685 1.9227 2.5011 2.4382 1.6156 1.5531 2.1602 2.1557 2.4852 1.3681 1.2382 1.2554 1.3166 1.3249 1.2460 1.2737 1.1838 1.1057 1.2771 1.2621 1.2743 1.3831 1.5120 1.3097 1.5329 1.3618 1.4471 1.0791 1.0863 1.0815 1.0536 1.0717 1.0808 1.0901 1.0544 1.0839 1.0605 1.0598 1.1063 1.0374 1.0622 1.0793 1.0765 1.0924 1.0940 1.1012 1.0983 1.1024 1.0996 1.0656 1.0661 1.0664</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0030 0.0050 0.0058 0.0108 0.0110 0.0322 0.0350 0.0385 0.0938 0.0364 0.1156 0.0505 0.0545 0.1005 0.0846 0.2479 0.2581 0.3434 0.2907 0.4502 0.5413 0.4787 0.4583 1.0612 0.6689 0.7045 0.9292 0.9030 2.6518 2.0014 1.1728 1.5969 1.5818 1.0791 1.0554 1.4919 1.5546 1.8484 1.0613 0.9825 1.0785 1.1777 1.2084 1.1596 1.2233 1.1422 1.0726 1.2987 1.2932 1.3344 1.4963 1.6494 1.4371 1.7308 1.5434 1.7072 1.3315 1.3567 1.3707 1.3391 1.3688 1.3820 1.4233 5.2983 5.4588 5.4324 5.4948 5.7389 5.3980 5.5801 5.7168 5.7145 5.8376 5.9301 6.0717 6.0686 6.1367 6.1684 7.8437 7.9718 7.9803</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">1.1174 2.2298 5.7666 4.1813 0.7573 1.0861 1.2942 6.0936 0.8837 0.9908 16.8128 126.2237 149.9641 31.1489 166.2040 11.9148 26.3198 0.7645 3.5990 10.6490 14.1656 2.6317 1.1387 9.7092 18.5373 17.3624 22.6915 25.7039 77.8131 9.3759 36.6494 8.0380 26.5800 29.7381 22.2107 21.4749 21.2910 11.4407 9.3878 3.2000 23.1962 32.0891 26.2159 5.7768 6.3185 3.9147 2.2548 10.2711 5.3926 10.7679 12.2267 9.7256 18.9812 37.1095 4.9626 7.5582 1.1839 0.7351 3.7393 14.8897 10.3684 8.4949 8.9074 64.8477 64.1994 30.0172 32.5046 60.0552 25.4948 28.0245 29.9421 10.6534 12.8425 42.5891 27.2277 49.8483 54.0109 44.8058 3.9697 3.9977 2.1389</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 8 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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                        <array dataType="xsd:double" id="a1.39" size="3">0.000069051 0.000018282 -0.000031740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000043021 0.000005769 0.000015166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000019915 -0.000020811 0.000022981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000006792 -0.000017530 0.000008347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000006711 0.000026471 0.000000549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000025233 0.000028520 0.000019071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000006961 0.000010950 0.000017005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000042651 -0.000006246 0.000033267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000015641 0.000009654 -0.000003076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000022529 0.000029369 0.000002101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000024111 0.000022933 0.000005109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000003333 -0.000033956 0.000014156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000002598 0.000004566 0.000026686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000027327 0.000013894 -0.000000676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000022744 0.000009806 -0.000004006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000007431 0.000009656 0.000025101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000024897 -0.000036295 -0.000054296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000039863 -0.000010274 -0.000017155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000028289 -0.000033624 -0.000028293</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.475318"
                        y3="-1.002973"
                        z3="-1.011699"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.372268"
                        y3="0.183542"
                        z3="0.059922"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.388266"
                        y3="0.350149"
                        z3="0.138411"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.929317"
                        y3="-0.435847"
                        z3="0.30674"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.171834"
                        y3="0.476305"
                        z3="0.36821"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.632519"
                        y3="-0.56609"
                        z3="0.162984"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.492725"
                        y3="-0.305173"
                        z3="0.298892"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.957549"
                        y3="0.22592"
                        z3="0.14032"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.181717"
                        y3="-0.685187"
                        z3="0.029057"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.728861"
                        y3="0.603467"
                        z3="0.418162"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.478465"
                        y3="1.117088"
                        z3="0.931735"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.048468"
                        y3="-1.143424"
                        z3="-0.538659"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.864703"
                        y3="-1.048695"
                        z3="1.229518"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.159671"
                        y3="1.071255"
                        z3="1.303395"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.139259"
                        y3="1.191185"
                        z3="-0.475532"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.582037"
                        y3="-1.255128"
                        z3="-0.708275"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.588077"
                        y3="-1.20359"
                        z3="1.070414"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.514013"
                        y3="-1.066958"
                        z3="1.112198"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.051491"
                        y3="0.829638"
                        z3="1.063915"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.94962"
                        y3="0.933444"
                        z3="-0.708465"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.13988"
                        y3="-1.263266"
                        z3="-0.921072"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.201352"
                        y3="-1.408154"
                        z3="0.875281"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.731958"
                        y3="1.351538"
                        z3="-0.39495"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.732348"
                        y3="1.139587"
                        z3="1.38533"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.668439"
                        y3="0.020261"
                        z3="0.356519"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.170351"
                        y3="0.553942"
                        z3="-1.859984"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.343883"
                        y3="-1.461279"
                        z3="-1.141113"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.1877"
                        y3="-0.372008"
                        z3="-0.025465"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H18O3/c1-7(10)4-5-8(11)3-2-6-9/h7-11H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,6,5,10,8,4,3,2,1/rA:29OOOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s6;s7;s3s9;s8;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
