<?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-KIMIK2106</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000114852</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.1578"
                        y3="1.3590"
                        z3="0.4257"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.6395"
                        y3="-1.4696"
                        z3="-0.2435"/>
                  <atom elementType="O" id="a3" x3="6.1092" y3="0.0670" z3="0.4142"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.7645"
                        y3="0.5125"
                        z3="-0.3671"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.3588"
                        y3="-0.7738"
                        z3="0.2475"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.3010"
                        y3="0.6905"
                        z3="0.0327"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.5116"
                        y3="-0.5093"
                        z3="-0.5471"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6306"
                        y3="-1.9639"
                        z3="-0.3667"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.7885"
                        y3="1.5913"
                        z3="-0.0330"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1101"
                        y3="-1.8713"
                        z3="-0.1309"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.3025"
                        y3="1.9959"
                        z3="-0.4874"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.8086"
                        y3="-0.5749"
                        z3="-0.1628"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.1145"
                        y3="0.9015"
                        z3="-0.3942"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.3501"
                        y3="-0.8512"
                        z3="1.7859"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.0016"
                        y3="-0.3601"
                        z3="-0.2532"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.7180"
                        y3="2.1654"
                        z3="0.0569"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.5600"
                        y3="0.9147"
                        z3="-0.0137"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.8674"
                        y3="-1.4671"
                        z3="-0.3003"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.9407"
                        y3="1.0414"
                        z3="0.2206"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.2383"
                        y3="-1.3257"
                        z3="-0.0743"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.7747"
                        y3="-0.0723"
                        z3="0.1907"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.7833"
                        y3="0.4196"
                        z3="-1.4670"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.2164"
                        y3="0.7005"
                        z3="1.1269"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.4342"
                        y3="-0.4616"
                        z3="-1.6446"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.8251"
                        y3="-2.0085"
                        z3="-1.4463"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.0103"
                        y3="-2.9068"
                        z3="0.0452"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.6500"
                        y3="2.4967"
                        z3="-0.6330"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.7531"
                        y3="1.8921"
                        z3="1.0199"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.1113"
                        y3="-2.0683"
                        z3="0.9253"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.3537"
                        y3="-2.6872"
                        z3="-0.6974"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.2977"
                        y3="2.8603"
                        z3="-0.1829"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.3221"
                        y3="1.9908"
                        z3="-1.5849"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.3578"
                        y3="1.0549"
                        z3="-1.4509"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.8397"
                        y3="-1.7739"
                        z3="2.1210"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.3412"
                        y3="-0.8500"
                        z3="2.2065"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.9003"
                        y3="-0.0251"
                        z3="2.2487"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.6606"
                        y3="2.4716"
                        z3="1.1093"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.2101"
                        y3="2.9758"
                        z3="-0.4946"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.4951"
                        y3="-2.4630"
                        z3="-0.5211"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.9698"
                        y3="0.9006"
                        z3="0.1500"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.3663"
                        y3="2.0216"
                        z3="0.4266"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.8750"
                        y3="-2.2055"
                        z3="-0.1129"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.5320"
                        y3="-0.8070"
                        z3="0.3543"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <formula concise="C 18 H 22 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</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/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,20,11,18,10,8,19,9,17,21,15,7,6,4,13,12,5,3,1,2/CRV:3.3,5.3,8.3,10.3,11.3,12.3,17.3,21.1/rA:43OO1OCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s6;s2s5;s1s9s12;s5;s7;s11;s15s16;s15;s17;s18;s3s19s20;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s14;s16;s16;s18;s1;s19;s20;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-20449.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=000114852.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000114852</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">13 40 12 21 43 5 6 9 22 8 12 14 7 11 23 10 15 24 10 25 26 13 27 28 29 30 16 31 32 13 33 34 35 36 17 18 17 37 38 19 20 39 21 41 21 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4036 0.9724 1.2237 1.3602 0.9727 1.5445 1.5275 1.5245 1.104 1.5244 1.5198 1.5404 1.5608 1.5293 1.0975 1.554 1.526 1.1013 1.5415 1.0979 1.0968 1.5377 1.095 1.0956 1.097 1.0962 1.526 1.0955 1.0977 1.5254 1.0951 1.097 1.0931 1.0951 1.4122 1.4062 1.5094 1.0975 1.0968 1.4062 1.3966 1.0859 1.3917 1.0883 1.3889 1.0867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">13 21 5 5 5 6 6 9 4 4 4 8 8 12 4 4 4 7 7 11 6 6 6 10 10 15 5 5 5 10 10 25 4 4 4 13 13 27 7 7 7 8 8 29 6 6 6 16 16 31 2 2 5 1 1 1 9 9 12 5 5 5 34 34 35 7 7 17 11 11 11 17 17 37 15 15 16 15 15 20 17 17 21 18 18 21 3 3 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">40 43 6 9 22 9 22 22 8 12 14 12 14 14 7 11 23 11 23 23 10 15 24 15 24 24 10 25 26 25 26 26 13 27 28 27 28 28 8 29 30 29 30 30 16 31 32 31 32 32 5 13 13 9 12 33 12 33 33 34 35 36 35 36 36 17 18 18 17 37 38 37 38 38 16 19 19 20 39 39 21 41 41 21 42 42 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">107.5439 108.9227 111.1955 104.1039 108.6522 120.2471 106.6715 105.4537 107.8209 98.6639 115.9185 116.6849 111.1288 106.3549 108.1804 112.8634 109.6245 108.928 109.7084 107.5096 111.4675 111.2014 107.4772 115.1344 106.0671 104.8521 111.2638 110.0771 110.7613 109.124 109.6144 105.8456 102.1401 112.3394 112.5322 110.5662 112.1334 107.1876 113.9737 109.5438 110.1613 109.6076 107.0718 106.1711 109.85 111.2711 110.0665 108.7488 109.9122 106.939 124.74 124.159 111.0338 110.9494 112.0817 110.6618 103.0391 110.8172 109.0562 110.1712 112.9207 112.4149 107.1773 106.3298 107.4743 120.4643 121.1825 118.2212 114.1254 108.9349 108.5959 107.7702 109.7812 107.4252 122.3682 119.8579 117.7292 121.2834 121.1792 117.536 120.8465 119.7812 119.3723 120.09 119.1704 120.7392 120.1624 120.1772 119.6598</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="152">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="152">40 40 40 43 43 6 6 6 9 9 9 22 22 22 5 5 5 9 9 9 22 22 22 5 5 5 6 6 6 22 22 22 4 4 4 12 12 12 14 14 14 4 4 8 8 14 14 4 4 4 8 8 8 12 12 12 4 4 4 11 11 11 23 23 23 4 4 4 7 7 7 23 23 23 6 6 6 15 15 15 24 24 24 6 6 10 10 24 24 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 6 6 6 31 31 31 32 32 32 2 2 2 5 5 5 7 7 18 18 7 7 17 17 11 11 37 37 38 38 15 15 16 16 15 15 39 39 17 17 41 41 18 18 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="152">1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="152">13 13 13 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="152">9 12 33 19 20 8 12 14 8 12 14 8 12 14 7 11 23 7 11 23 7 11 23 13 27 28 13 27 28 13 27 28 10 25 26 10 25 26 10 25 26 2 13 2 13 2 13 34 35 36 34 35 36 34 35 36 10 15 24 10 15 24 10 15 24 16 31 32 16 31 32 16 31 32 8 29 30 8 29 30 8 29 30 17 18 17 18 17 18 7 29 30 7 29 30 7 29 30 1 12 33 1 12 33 1 12 33 17 37 38 17 37 38 17 37 38 1 9 33 1 9 33 16 19 16 19 20 39 20 39 15 19 15 19 15 19 21 41 21 41 21 42 21 42 3 20 3 20 3 19 3 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="152">179.3987 -66.0173 55.9576 -179.9362 -0.2194 -65.2299 173.0246 60.024 163.888 42.1426 -70.858 51.8771 -69.8683 177.131 62.8029 -176.5991 -56.797 -175.2812 -54.6832 65.1189 -55.5051 65.0929 -175.1049 -45.6186 -164.1003 74.8108 -170.932 70.5863 -50.5026 68.6864 -49.7953 -170.8842 57.2695 -63.83 179.4611 167.0652 45.9657 -70.7432 -70.7872 168.1132 51.4043 158.9413 -23.9406 43.913 -138.9689 -80.6942 96.4239 176.9774 -63.2254 58.5827 -59.4774 60.3198 -177.8722 68.4861 -171.7167 -49.9087 -53.209 176.8435 62.6151 -176.2299 53.8225 -60.4058 66.338 -63.6095 -177.8379 174.7721 54.2916 -64.0721 -65.0578 174.4616 56.0979 53.7595 -66.7211 174.9152 48.8765 -74.3236 169.2429 176.7379 53.5378 -62.8957 -67.8092 168.9907 52.5572 -23.9485 160.302 -151.9433 32.3072 91.9087 -83.8408 -51.2848 71.8806 -173.3682 70.3713 -166.4633 -51.7122 -174.1378 -50.9724 63.7788 149.0222 28.8994 -87.626 -91.2445 148.6326 32.1073 28.3153 -91.8075 151.6671 44.7118 -75.7644 167.5268 166.707 46.2308 -70.478 -76.5366 162.9872 46.2784 55.0776 174.4188 -67.8101 -122.0605 -2.7192 115.0518 4.1783 -178.3086 -179.9485 -2.4354 177.8991 -1.6497 2.0569 -177.4919 -14.4793 167.9573 106.645 -70.9184 -136.6466 45.79 1.4409 -178.6644 179.0679 -1.0374 -0.6309 179.6185 178.9338 -0.8169 179.7434 0.025 -0.1518 -179.8701 179.8447 -0.437 -0.4086 179.3096</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="152">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">258</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 14535 NPrTT= 73660 LenC2= 12911 LenP2D= 41873.</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= 254 RedAO= T EigKep= 3.76D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 10 out of a maximum of 258</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="123">0.00086 0.00234 0.00437 0.00526 0.00575 0.00650 0.00760 0.01062 0.01166 0.01394 0.01564 0.01670 0.02004 0.02071 0.02084 0.02099 0.02181 0.02190 0.02218 0.02229 0.02647 0.02949 0.03190 0.03391 0.03714 0.03970 0.04140 0.04369 0.04470 0.04580 0.04735 0.04783 0.05064 0.05153 0.05270 0.05370 0.05392 0.05601 0.05620 0.05683 0.05787 0.05921 0.06006 0.06578 0.06963 0.07446 0.07824 0.07897 0.07943 0.08223 0.08405 0.08561 0.09565 0.11180 0.11606 0.12660 0.13624 0.13987 0.14823 0.15616 0.15945 0.16001 0.16011 0.16018 0.16053 0.16080 0.16430 0.17100 0.18492 0.18760 0.19911 0.20995 0.21737 0.22107 0.23246 0.24240 0.24485 0.24791 0.25001 0.26454 0.27041 0.27191 0.27796 0.28077 0.28269 0.28853 0.28920 0.29259 0.29400 0.29965 0.30404 0.30934 0.33165 0.33560 0.33793 0.33935 0.33944 0.33956 0.33985 0.34031 0.34040 0.34048 0.34088 0.34147 0.34178 0.34236 0.34265 0.34512 0.34711 0.35052 0.35310 0.35407 0.39557 0.41194 0.41679 0.44225 0.45756 0.46393 0.47263 0.50992 0.52814 0.53303 0.92715</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.15342114D-07.</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">0.00147127 0.00000207 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000731 0.00000709 0.00000709</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="287">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152</array>
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                     </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">0.000287 0.000026 0.008897 0.001472</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">-7.751804e-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="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">13 40 12 21 43 5 6 9 22 8 12 14 7 11 23 10 15 24 10 25 26 13 27 28 29 30 16 31 32 13 33 34 35 36 17 18 17 37 38 19 20 39 21 41 21 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4593 0.9947 1.2563 1.4082 0.9892 1.5625 1.5378 1.5527 1.1162 1.5431 1.5316 1.5671 1.5645 1.5433 1.1109 1.5592 1.5382 1.1163 1.5546 1.1091 1.1062 1.5443 1.1021 1.1049 1.1075 1.1061 1.5417 1.1066 1.1096 1.5551 1.1158 1.1044 1.102 1.1041 1.4294 1.4183 1.5279 1.1103 1.1068 1.4135 1.4102 1.0945 1.4087 1.0956 1.4137 1.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">13 21 5 5 5 6 6 9 4 4 4 8 8 12 4 4 4 7 7 11 6 6 6 10 10 15 5 5 5 10 10 25 4 4 4 13 13 27 7 7 7 8 8 29 6 6 6 16 16 31 2 2 5 1 1 1 9 9 12 5 5 5 34 34 35 7 7 17 11 11 11 17 17 37 15 15 16 15 15 20 17 17 21 18 18 21 3 3 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">40 43 6 9 22 9 22 22 8 12 14 12 14 14 7 11 23 11 23 23 10 15 24 15 24 24 10 25 26 25 26 26 13 27 28 27 28 28 8 29 30 29 30 30 16 31 32 31 32 32 5 13 13 9 12 33 12 33 33 34 35 36 35 36 36 17 18 18 17 37 38 37 38 38 16 19 19 20 39 39 21 41 41 21 42 42 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">107.5814 110.7091 111.7932 104.4096 106.0496 121.3128 106.1107 106.1574 109.2567 101.5 113.673 118.2955 110.5299 103.4039 107.9192 113.8471 109.3845 109.0601 109.0229 107.5278 112.5464 111.2794 105.262 113.8117 106.1724 107.1015 110.3315 109.1892 110.9065 109.3443 110.0834 106.9093 101.5307 113.2188 112.3685 112.0214 109.4616 108.1473 113.3547 109.2838 109.6749 110.4034 107.701 106.1624 110.1307 110.6632 109.1576 109.4812 110.2461 107.1156 128.0642 122.9179 108.8644 112.8354 111.9966 110.2572 105.1774 109.6944 106.5874 108.9132 111.2469 112.5193 108.3251 107.7328 107.9623 120.9941 121.0908 117.8563 113.4367 108.7707 110.4524 108.4212 109.4941 105.9711 121.974 119.9905 118.0241 122.3008 119.7758 117.9232 120.9917 120.4808 118.5274 118.9905 120.25 120.7593 117.0494 123.0803 119.8701</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="151">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="151">40 40 40 43 43 6 6 6 9 9 9 22 22 22 5 5 5 9 9 9 22 22 22 5 5 5 6 6 6 22 22 22 4 4 4 12 12 12 14 14 14 4 4 8 8 14 14 4 4 4 8 8 8 12 12 12 4 4 4 11 11 11 23 23 23 4 4 4 7 7 7 23 23 23 6 6 6 15 15 15 24 24 24 6 6 10 10 24 24 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 6 6 6 31 31 31 32 32 32 2 2 2 5 5 5 7 7 18 18 7 7 17 17 11 11 37 37 38 38 15 15 16 16 15 15 39 39 17 17 41 41 18 18 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="151">1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="151">13 13 13 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="151">9 12 33 19 20 8 12 14 8 12 14 8 12 14 7 11 23 7 11 23 7 11 23 13 27 28 13 27 28 13 27 28 10 25 26 10 25 26 10 25 26 2 13 2 13 2 13 34 35 36 34 35 36 34 35 36 10 15 24 10 15 24 10 15 24 16 31 32 16 31 32 16 31 32 8 29 30 8 29 30 8 29 30 17 18 17 18 17 18 7 29 30 7 29 30 7 29 30 1 12 33 1 12 33 1 12 33 17 37 38 17 37 38 17 37 38 1 9 33 1 9 33 16 19 16 19 20 39 20 39 15 19 15 19 15 19 21 41 21 41 21 42 21 42 3 20 3 20 3 19 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="151">-162.4849 -44.0294 74.4782 -179.808 0.0192 -62.9567 171.348 61.0139 164.1508 38.4556 -71.8785 52.2572 -73.438 176.2279 60.2545 -178.5351 -58.2303 -175.9021 -54.6917 65.6131 -54.922 66.2884 -173.4068 -43.1947 -163.4544 73.6557 -170.4211 69.3192 -53.5707 68.6213 -51.6383 -174.5283 56.3888 -63.8093 178.6346 171.7237 51.5256 -66.0305 -69.4128 170.3892 52.8331 165.3811 -19.0717 45.9251 -138.5277 -76.6041 98.9431 174.9177 -65.7541 55.538 -61.8046 57.5237 178.8158 65.7547 -174.9171 -53.625 -53.8226 177.0667 61.3839 -177.9669 52.9224 -62.7603 64.8932 -64.2175 -179.9002 173.8542 52.6655 -64.9796 -65.5731 173.2382 55.5931 52.5108 -68.6779 173.677 51.3525 -72.2473 171.7577 179.139 55.5391 -60.4559 -63.3029 173.0973 57.1023 -22.9878 159.8613 -151.424 31.4251 91.556 -85.5949 -52.0631 70.9215 -173.5812 68.0416 -168.9738 -53.4765 -174.7921 -51.8076 63.6897 152.7006 30.3349 -83.9499 -86.1988 151.4355 37.1507 33.7518 -88.6139 157.1013 45.7425 -74.9939 169.0995 167.6349 46.8985 -69.0081 -74.7708 164.4928 48.5862 45.8592 168.7652 -74.8019 -129.965 -7.059 109.3739 4.0424 -177.2096 -178.7171 0.031 177.29 -2.5322 0.0523 -179.7699 -15.3252 165.9032 105.6082 -73.1635 -139.206 42.0223 -0.0709 179.8412 178.7261 -1.3619 -0.0952 -179.9522 179.7302 -0.1269 179.8607 0.0277 -0.053 -179.886 -179.7686 0.0539 0.0877</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="151">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.1578"
                                 y3="1.3590"
                                 z3="0.4257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.6395"
                                 y3="-1.4696"
                                 z3="-0.2435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="6.1092" y3="0.0670" z3="0.4142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.7645"
                                 y3="0.5125"
                                 z3="-0.3671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           </atom>
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                                 id="a40"
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                           </atom>
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                                 id="a41"
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                                 y3="2.0216"
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                                 id="a42"
                                 x3="4.8750"
                                 y3="-2.2055"
                                 z3="-0.1129">
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                                 id="a43"
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                                 y3="-0.8070"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,20,11,18,10,8,19,9,17,21,15,7,6,4,13,12,5,3,1,2/CRV:3.3,5.3,8.3,10.3,11.3,12.3,17.3,21.1/rA:43OO1OCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s6;s2s5;s1s9s12;s5;s7;s11;s15s16;s15;s17;s18;s3s19s20;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s14;s16;s16;s18;s1;s19;s20;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">0.8759052 0.1544313 0.1379523</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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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                            size="254">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="254">1.13228 0.85948 0.94496 0.90410 0.99682 1.25242 1.22242 0.20236 0.46662 0.42454 1.13247 0.85918 0.97641 0.83885 1.20961 1.20272 0.98114 0.30544 0.31103 0.34373 1.13223 0.85950 0.94649 0.88007 1.03312 1.14356 1.31083 0.25524 0.33456 0.51946 1.17426 0.81394 0.71495 0.61545 0.88315 0.86360 0.89876 0.05595 0.02039 0.13301 1.17426 0.81385 0.72034 0.52639 0.87243 0.89041 0.85990 -0.06988 -0.01682 -0.09884 1.17427 0.81396 0.71935 0.58782 0.86705 0.86781 0.90446 0.03334 0.01662 0.11611 1.17428 0.81394 0.71977 0.59130 0.86477 0.86638 0.90301 0.03083 0.08873 0.13713 1.17425 0.81410 0.72101 0.66082 0.86523 0.89910 0.91598 0.10416 0.15964 0.22787 1.17421 0.81410 0.72092 0.64475 0.85403 0.90750 0.93463 0.09241 0.16979 0.28919 1.17425 0.81413 0.72082 0.63693 0.86686 0.88390 0.92176 0.10043 0.15023 0.22866 1.17422 0.81413 0.71917 0.65922 0.88005 0.89791 0.90966 0.09897 0.16690 0.21228 1.17464 0.81354 0.79604 0.36529 0.90394 0.90427 0.65670 0.12404 0.06863 0.18520 1.17430 0.81398 0.73843 0.56068 0.82463 0.88803 0.89068 0.07108 0.08228 0.12758 1.17418 0.81421 0.72209 0.72606 0.93922 0.93793 0.85552 0.25507 0.26026 0.13971 1.17431 0.81375 0.74665 0.44758 0.90208 0.91464 0.79481 -0.05882 -0.17901 0.18320 1.17420 0.81412 0.72264 0.64470 0.88577 0.89405 0.92274 0.13490 0.17170 0.22147 1.17436 0.81379 0.75304 0.41356 0.91973 0.91083 0.76563 -0.14140 -0.10619 0.19383 1.17433 0.81397 0.75025 0.54365 0.92110 0.94296 0.77187 0.01872 0.17978 0.25097 1.17426 0.81399 0.74264 0.56161 0.92325 0.92702 0.81330 0.11860 0.21835 0.25827 1.17426 0.81406 0.74093 0.54493 0.93199 0.90914 0.82562 0.18042 0.08729 0.28396 1.17437 0.81396 0.77733 0.26619 0.78255 0.97593 0.81595 -0.01168 -0.10203 0.17838 0.52040 0.23763 0.52217 0.21995 0.51821 0.25915 0.51838 0.26415 0.51731 0.25079 0.51966 0.24328 0.51440 0.23558 0.51869 0.25090 0.52098 0.27774 0.52086 0.25213 0.51917 0.25645 0.52023 0.24871 0.51218 0.24418 0.51599 0.24551 0.51513 0.23684 0.51667 0.25229 0.51761 0.24975 0.52258 0.24681 0.49359 0.14991 0.51623 0.22505 0.51963 0.26151 0.49389 0.15212</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6716 -0.4713 -1.0910</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0511</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.7193 -122.9295 -124.3625</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.5182 3.5277 -2.5378</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.3822 4.4076 2.9746 -15.5182 3.5277 -2.5378</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">77.7542 -4.9699 -5.6632 58.9518 -51.0497 -26.9594 -12.7305 -0.2683 -3.3424 13.7922</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7518.0147 -1445.2433 -415.6503 -677.4471 91.0152 20.5040 3.6400 15.2757 3.4865 -1623.5957 -1434.6743 -312.3950 -90.1207 7.9876 14.9960</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="-5.293214"
                                 y3="1.38858"
                                 z3="0.353275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.766794"
                                 y3="-1.476011"
                                 z3="-0.121525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.192083"
                                 y3="0.086237"
                                 z3="0.392938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.774797"
                                 y3="0.546125"
                                 z3="-0.375845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.37914"
                                 y3="-0.774537"
                                 z3="0.20042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.300317"
                                 y3="0.721359"
                                 z3="0.024081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.501212"
                                 y3="-0.494694"
                                 z3="-0.54731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.628551"
                                 y3="-1.981942"
                                 z3="-0.399585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.834697"
                                 y3="1.631929"
                                 z3="-0.046641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.104383"
                                 y3="-1.865395"
                                 z3="-0.116593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.334584"
                                 y3="2.030291"
                                 z3="-0.491067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.863632"
                                 y3="-0.602845"
                                 z3="-0.134999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.146849"
                                 y3="0.901837"
                                 z3="-0.407266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.365879"
                                 y3="-0.841913"
                                 z3="1.766031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.00494"
                                 y3="-0.360114"
                                 z3="-0.252837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.756122"
                                 y3="2.192413"
                                 z3="0.083257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.593812"
                                 y3="0.917324"
                                 z3="0.00105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.861287"
                                 y3="-1.490319"
                                 z3="-0.283468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.987628"
                                 y3="1.023689"
                                 z3="0.210924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.251923"
                                 y3="-1.388026"
                                 z3="-0.072803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.815468"
                                 y3="-0.115577"
                                 z3="0.17591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.782983"
                                 y3="0.430564"
                                 z3="-1.485995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.216311"
                                 y3="0.722096"
                                 z3="1.131798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.376933"
                                 y3="-0.434183"
                                 z3="-1.654973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.797774"
                                 y3="-2.008513"
                                 z3="-1.49533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.019245"
                                 y3="-2.932588"
                                 z3="0.009461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.703474"
                                 y3="2.558017"
                                 z3="-0.629466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.844485"
                                 y3="1.898569"
                                 z3="1.025555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.102903"
                                 y3="-2.035357"
                                 z3="0.957933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.40233"
                                 y3="-2.683987"
                                 z3="-0.661144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.281656"
                                 y3="2.90305"
                                 z3="-0.202819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.368817"
                                 y3="2.00663"
                                 z3="-1.599838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.341155"
                                 y3="0.996396"
                                 z3="-1.501891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.889934"
                                 y3="-1.758736"
                                 z3="2.089339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.335621"
                                 y3="-0.876088"
                                 z3="2.155557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.87721"
                                 y3="0.019335"
                                 z3="2.230714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.678631"
                                 y3="2.493174"
                                 z3="1.149193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.288039"
                                 y3="3.017381"
                                 z3="-0.428037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.44417"
                                 y3="-2.483173"
                                 z3="-0.478967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.01165"
                                 y3="0.703971"
                                 z3="0.285045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.4478"
                                 y3="1.999155"
                                 z3="0.403603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.883657"
                                 y3="-2.285404"
                                 z3="-0.104754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.68311"
                                 y3="-0.771119"
                                 z3="0.345167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,20,11,18,10,8,19,9,17,21,15,7,6,4,13,12,5,3,1,2/CRV:3.3,5.3,8.3,10.3,11.3,12.3,17.3,21.1/rA:43OO1OCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s6;s2s5;s1s9s12;s5;s7;s11;s15s16;s15;s17;s18;s3s19s20;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s14;s16;s16;s18;s1;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.951006 0.000000 11.558968 11.081619 0.000000 3.690611 3.620188 8.017088 0.000000 3.632392 2.509303 8.616488 1.562517 0.000000 5.048027 4.979865 6.533812 1.537770 2.567160 0.000000 6.158990 5.375515 5.797203 2.508569 2.988953 1.564520 0.000000 5.035571 3.190901 8.128209 2.532405 1.543119 3.041634 2.601849 0.000000 2.502690 3.660314 9.168705 1.552655 2.461636 2.693923 3.987667 3.826150 0.000000 6.142728 4.678645 6.611655 2.944983 2.542634 2.597976 1.559193 1.554592 4.437430 0.000000 5.726851 6.201191 6.234670 2.581765 3.963523 1.543301 2.531102 4.467693 3.224988 3.938184 0.000000 2.499579 1.256304 10.093115 2.396116 1.531568 3.804739 4.385609 2.639602 2.461856 3.965643 4.968421 0.000000 1.459279 2.473892 10.401877 2.398781 2.510838 3.874847 4.855346 3.828585 1.544288 4.907504 4.622085 1.555124 0.000000 3.942115 3.119189 8.716970 2.619859 1.567117 3.121659 3.700313 2.556015 3.102493 3.115471 4.542747 2.431941 3.306923 0.000000 7.529168 6.864317 4.260096 3.888806 4.426890 2.561343 1.538189 3.981723 5.237637 2.594933 2.925898 5.874772 6.281789 4.838597 0.000000 7.100155 7.486501 4.920328 3.922808 5.090866 2.529119 3.031989 5.395775 4.626731 4.468470 1.541721 6.280346 6.062282 5.387927 2.586555 0.000000 7.908940 7.740904 3.713736 4.400521 5.256653 2.900848 2.583306 5.137568 5.475550 3.877838 2.566123 6.635361 6.753034 5.550551 1.429363 1.527853 0.000000 8.671182 7.629813 3.746633 5.064475 5.311174 3.870639 2.575041 4.518166 6.499904 2.993948 4.338435 6.784850 7.406194 5.651915 1.418319 3.862433 2.439106 0.000000 9.289104 9.110375 2.402409 5.811876 6.615850 4.302649 3.877564 6.399063 6.854226 5.019824 3.853670 8.025433 8.158843 6.801903 2.461917 2.522268 1.413536 2.798804 0.000000 9.949911 9.019278 2.480844 6.336728 6.664985 5.018145 3.884718 5.919417 7.703311 4.382602 5.215878 8.153687 8.711757 6.890200 2.477488 4.367256 2.840673 1.410217 2.442687 0.000000 10.221517 9.682923 1.408154 6.646343 7.224764 5.186017 4.390852 6.733491 7.850372 5.229948 5.012777 8.698326 9.038714 7.391062 2.853540 3.833406 2.456261 2.433057 1.408713 1.413707 0.000000 4.077062 3.794725 8.200649 1.116179 2.156773 2.136163 2.637192 2.650344 2.149680 3.156642 2.834272 2.687420 2.640760 3.540430 4.061307 4.253461 4.648073 5.167699 6.044112 6.459449 6.826402 0.000000 5.179309 5.206667 6.482110 2.175507 2.790198 1.110898 2.194270 3.413411 3.012053 2.875086 2.156050 4.082058 4.224944 2.732950 2.832376 2.674278 3.035375 4.045907 4.314171 5.086138 5.189819 3.064685 0.000000 6.285388 5.467613 6.187144 2.688329 3.339800 2.147828 1.116254 2.827282 4.143685 2.155607 2.725821 4.507900 4.879173 4.403695 2.149855 3.438402 3.079535 3.027947 4.317879 4.292857 4.811885 2.332720 3.074900 0.000000 5.213031 3.314510 8.472977 2.789256 2.176292 3.464562 2.911310 1.109053 4.052990 2.188371 4.676262 2.845026 3.895148 3.510011 4.326851 5.724499 5.485044 4.841898 6.751031 6.245592 7.078928 2.439140 4.105977 2.689489 0.000000 5.432272 3.112523 8.757069 3.508512 2.196172 4.038101 3.550496 1.106204 4.637125 2.195788 5.515542 2.974951 4.404904 2.752566 4.783355 6.365884 6.008510 5.097601 7.195501 6.459101 7.394360 3.688225 4.226928 3.841098 1.779707 0.000000 3.006679 4.559460 9.289023 2.230353 3.449612 3.094447 4.426715 4.671138 1.102063 5.156054 3.086656 3.403163 2.208084 4.172757 5.552162 4.530964 5.581278 6.890233 6.916015 8.016151 8.020675 2.471235 3.557898 4.415182 4.735315 5.569842 0.000000 2.590043 4.049550 9.238198 2.221994 2.835999 2.976838 4.404009 4.309047 1.104896 4.793755 3.524765 2.939834 2.177751 2.878821 5.500260 4.705300 5.620278 6.764165 6.935907 7.897284 7.965774 3.096725 2.881436 4.796300 4.766105 5.005352 1.787134 0.000000 6.419271 5.019168 6.472905 3.459591 2.885140 2.938393 2.190445 2.200827 4.804962 1.107457 4.322357 4.356604 5.343339 2.858709 2.808941 4.623011 3.979771 3.073569 5.000687 4.323867 5.148338 3.950965 2.781308 3.076707 3.103513 2.491613 5.612012 4.916040 0.000000 7.074890 5.335750 6.504343 3.905751 3.482077 3.543956 2.194479 2.164661 5.429833 1.106067 4.717831 4.775606 5.798070 4.116721 2.852272 5.115287 4.267380 2.759339 5.230844 4.104269 5.174280 3.893122 3.898558 2.459666 2.447976 2.524983 6.093080 5.864007 1.769685 0.000000 5.264843 6.268911 7.085101 2.795443 4.252845 2.193537 3.503744 5.071093 2.856249 4.772518 1.106593 5.012630 4.357335 4.716471 3.984879 2.177012 3.500427 5.402433 4.682944 6.243683 5.936010 3.164445 2.557740 3.698596 5.300250 6.092532 2.483199 3.014295 5.087543 5.647378 0.000000 6.021232 6.378769 6.447441 2.868155 4.304310 2.176413 2.716977 4.619393 3.579850 4.173309 1.109551 5.183506 4.799378 5.188625 3.176915 2.189050 2.949582 4.491535 4.164232 5.379037 5.237342 2.669679 3.074775 2.441449 4.563596 5.717390 3.268734 4.150864 4.790674 4.783738 1.782792 0.000000 2.121761 2.863456 10.740944 2.838471 3.143815 4.328118 5.155880 4.176577 2.188851 5.297088 4.894204 2.157312 1.115751 4.237973 6.608569 6.412483 7.096397 7.716442 8.503123 9.031542 9.375247 2.620050 4.901622 4.932580 3.936790 4.807533 2.425239 3.072771 5.915397 6.062402 4.669309 4.818091 0.000000 4.323804 2.913839 9.421504 3.554300 2.190336 4.137908 4.477677 2.799223 4.007752 3.554829 5.604707 2.689211 3.858954 1.104412 5.603724 6.420419 6.449319 6.227262 7.653182 7.471171 8.107675 4.336057 3.770898 5.142638 3.755669 2.542031 5.105000 3.809145 3.211490 4.388649 5.812861 6.197375 4.753287 0.000000 4.903008 4.161485 7.790970 2.936589 2.218515 2.857776 3.290122 2.799548 3.658832 2.767191 4.270976 3.422302 4.199057 1.101966 4.150414 4.823795 4.826870 4.892868 5.977267 6.037244 6.506402 3.894660 2.203435 4.200983 3.850317 3.049961 4.628223 3.354444 2.201718 3.771309 4.577626 5.031715 5.090811 1.788670 0.000000 3.352117 3.367435 9.253862 2.878710 2.236158 3.464454 4.404018 3.533091 2.790808 4.092753 4.665582 2.637563 3.057733 1.104145 5.490665 5.549919 5.975773 6.444417 7.225945 7.623083 7.963524 3.896199 2.963422 5.088584 4.377299 3.792614 3.828279 2.232711 3.837031 5.140639 4.579824 5.399922 4.126757 1.783728 1.784356 0.000000 7.103538 7.675458 5.170736 4.247694 5.295623 2.884691 3.632051 5.776057 4.747831 4.876318 2.170525 6.476973 6.236276 5.278386 3.195844 1.110263 2.153855 4.395384 2.893303 4.814439 4.194354 4.814702 2.593806 4.257603 6.272486 6.664246 4.729766 4.563707 4.798655 5.631097 2.416332 3.083750 6.745844 6.311450 4.631458 5.295777 0.000000 7.793513 8.369898 4.950471 4.755677 6.046170 3.489372 3.942290 6.350883 5.320467 5.446300 2.189591 7.143877 6.773754 6.431721 3.393864 1.106765 2.165145 4.546303 2.696606 4.836387 4.070390 4.938028 3.738073 4.131706 6.564495 7.358412 5.016652 5.450456 5.676786 6.009645 2.582079 2.465391 7.013113 7.480634 5.913118 6.537357 1.770262 0.000000 8.691963 7.289728 4.626979 5.194897 5.161911 4.249034 2.780972 4.104216 6.707266 2.647279 4.982154 6.591079 7.409788 5.556107 2.179779 4.759266 3.437468 1.094516 3.893108 2.152275 3.414298 5.231902 4.466147 3.139238 4.387753 4.512495 7.206559 7.030869 2.783299 2.059764 6.042994 5.071663 7.693790 5.964367 4.879576 6.474720 5.291595 5.503005 0.000000 0.994733 2.543086 12.219833 4.290992 3.922789 5.717318 6.674352 5.185981 3.326281 6.454359 6.529637 2.549154 1.998982 4.227851 8.104771 7.911666 8.612790 9.157899 10.004662 10.480717 10.858639 4.592707 5.856899 6.772965 5.318275 5.407384 3.901005 3.465019 6.733829 7.315235 6.156849 6.779384 2.463576 4.366408 5.278319 3.752208 7.942822 8.645530 9.068764 0.000000 9.760261 9.862113 2.588802 6.437355 7.371687 4.931674 4.764355 7.308645 7.305637 5.993974 4.209507 8.725847 8.702275 7.506936 3.458992 2.717554 2.183959 3.894293 1.095636 3.426124 2.158499 6.697292 4.890305 5.170186 7.659931 8.142488 7.247087 7.319450 5.955057 6.279437 4.853094 4.544440 9.048876 8.414617 6.692108 7.804728 2.910026 2.528433 4.988459 10.540002 0.000000 10.829435 9.684348 2.753971 7.240584 7.424559 5.994231 4.754821 6.525938 8.655742 5.005706 6.282398 8.907693 9.581235 7.624912 3.466364 5.465132 3.938534 2.180385 3.442763 1.097905 2.188965 7.329966 6.048454 5.112803 6.830219 6.934115 9.016574 8.860440 4.903819 4.533292 7.321894 6.406294 9.890367 8.094451 6.765693 8.425989 5.888920 5.912805 2.475933 11.304690 4.336570 0.000000 12.169500 11.481071 0.989166 8.590179 9.063407 7.148346 6.252103 8.432347 9.824297 6.890626 6.989347 10.559009 10.984214 9.160135 4.734111 5.755548 4.437524 3.939386 3.241139 2.542823 1.986573 8.744824 7.102851 6.624346 8.766069 8.973051 10.007049 9.917925 6.728515 6.642284 7.893527 7.167234 11.316809 9.780629 8.221227 9.776494 6.028837 5.853821 4.645314 12.780315 3.560119 2.394477 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8630507 0.1504263 0.1342449</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= 242 243 243 243 243 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 14535 NPrTT= 73660 LenC2= 12868 LenP2D= 41597.</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= 254 RedAO= T EigKep= 4.21D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 242 242 242 243 243 MxSgAt= 43 MxSgA2= 43.</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">-923.131387446029</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.287710866002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156323419973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.489070499010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201359633008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.858416414308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.630654084703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.492368350793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.633951936485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.562126341646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069757990853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.562568403982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000442062336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.562708838872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140434890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.562716336145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007497273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.563265213036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000548876891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.563265834397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000621361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.563265719358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000115039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.563266070974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000351616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.563266095716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.563266097243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.563266097378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.563266097415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.563266097407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-923.563266097</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.202135973280e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.593993752085e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.029725852969e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=532916605.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215740 IEndB=      215740 NGot=  2818572288 MDV=  2293946244</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2293946244 LenY=  2293881287</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=  32385 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">6.57668568e-01 -1.85440177e-01 -4.29244911e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017424362 0.017216809 0.021704979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038903791 -0.033236712 -0.005100233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027711215 0.019055381 0.007011661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011425645 0.003761478 0.010443790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001720340 0.003879006 -0.011974936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000062727 0.000503329 -0.012438855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002944615 -0.001431008 0.005785529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000141894 -0.006539647 -0.000920784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000212185 0.012609651 -0.008267331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002444222 0.001836542 0.001104678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001596180 -0.000391256 0.002673409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022887778 0.003372011 0.005449348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029239772 0.004054467 -0.001239673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001820515 0.002610592 0.005507991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008706115 -0.004316494 -0.001524104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000590383 0.002639044 -0.002704443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004352092 0.001703296 0.002950152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000361916 -0.002717870 0.000468622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002056500 0.009951763 0.000124401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008065500 -0.016049242 -0.004222770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015647121 0.000674095 -0.001876322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000518490 -0.005457219 -0.006182724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000856351 -0.001321799 0.007862008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005726309 0.002878120 -0.008529539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002031832 0.001397589 -0.007090253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001825957 -0.005796081 0.002745313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001163147 0.005677462 -0.001797376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003848769 -0.000821805 0.006054412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002495804 -0.000507380 0.006724511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004497625 -0.004408772 -0.003058235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004967258 0.005000467 0.001809858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000854552 -0.001330304 -0.007420573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000643266 -0.000037355 -0.013019373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002759625 -0.005197820 -0.001089159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006669513 0.000213972 0.000673938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002629447 0.005666676 0.002479029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000070195 0.004401010 0.006671834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005397159 0.005303932 -0.000220700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004634290 -0.004712752 -0.000382935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018277128 -0.007107416 0.000153538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002968703 0.004259790 0.000621606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005909300 -0.006384139 -0.000223014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011657145 -0.010901413 0.000262727</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038903791</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008792458</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-923.578628327343</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.578960653585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000332326242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.578954090073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006563512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.578964505590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010415517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.579501361088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000536855498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.579500182824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001178264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.579502305033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002122209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.579502516553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.579502628508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.579502629774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.579502630011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.579502629998</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">-923.579502630005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-923.579502630</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.189501782018e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.551791351979e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.009317305145e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=532916605.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215740 IEndB=      215740 NGot=  2818572288 MDV=  2293946244</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2293946244 LenY=  2293881287</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=  32385 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="254">-18.791580 -18.770838 -18.764871 -9.990286 -9.965363 -9.960511 -9.924528 -9.914251 -9.911761 -9.911497 -9.907931 -9.907294 -9.906899 -9.905202 -9.902872 -9.902328 -9.901326 -9.900425 -9.897540 -9.897414 -9.896986 -0.968490 -0.967575 -0.930157 -0.799690 -0.781537 -0.740398 -0.723085 -0.697934 -0.676932 -0.665807 -0.646632 -0.619757 -0.602207 -0.574841 -0.560791 -0.555142 -0.528493 -0.517814 -0.504144 -0.482720 -0.471538 -0.453534 -0.439465 -0.436165 -0.427921 -0.414824 -0.408562 -0.398278 -0.394265 -0.390199 -0.375420 -0.371061 -0.364280 -0.359800 -0.358052 -0.350873 -0.346143 -0.336276 -0.334274 -0.327107 -0.325689 -0.320515 -0.318132 -0.309356 -0.299034 -0.296860 -0.291964 -0.285231 -0.280335 -0.274402 -0.269206 -0.254557 -0.233339 -0.218740 -0.199526 -0.191467 -0.079886 -0.039465 -0.023574 0.032098 0.051768 0.067556 0.074967 0.081103 0.085762 0.088171 0.100147 0.104801 0.107710 0.108244 0.113857 0.122947 0.127121 0.132341 0.135473 0.140157 0.143124 0.145940 0.155525 0.157080 0.159313 0.169227 0.173665 0.177756 0.178494 0.185557 0.189186 0.193064 0.202418 0.206714 0.214210 0.218351 0.224992 0.229196 0.233474 0.235668 0.237755 0.254779 0.262145 0.267345 0.275101 0.275291 0.278402 0.290551 0.294559 0.308819 0.309118 0.312583 0.323808 0.329003 0.336061 0.337704 0.346690 0.353507 0.359599 0.369785 0.375384 0.375760 0.383439 0.389419 0.393100 0.397355 0.405439 0.411857 0.418902 0.423888 0.426267 0.430234 0.438317 0.444814 0.453480 0.462015 0.470422 0.476063 0.494261 0.503133 0.503714 0.509166 0.514255 0.522231 0.532848 0.537042 0.539915 0.551444 0.573669 0.578804 0.586243 0.596085 0.615015 0.626520 0.633215 0.654475 0.682986 0.689741 0.701599 0.708107 0.717829 0.733274 0.753200 0.757016 0.790691 0.798613 0.820402 0.826961 0.841057 0.860033 0.867947 0.884501 0.890283 0.896921 0.912420 0.930103 0.933995 0.947017 0.952856 0.966527 0.971251 0.986150 0.993772 1.005695 1.022196 1.035218 1.047643 1.064629 1.072861 1.088185 1.092469 1.113200 1.117974 1.122387 1.135067 1.150434 1.169702 1.180698 1.211974 1.231138 1.235534 1.255194 1.262094 1.301003 1.310181 1.341605 1.366467 1.427560 1.436053 1.473902 1.504507 1.617981 1.627223 1.723127 1.733553 1.755445 22.325236 22.453846 22.534959 22.559869 22.574474 22.588433 22.605229 22.623109 22.645827 22.656837 22.679239 22.694508 22.704778 22.718543 22.734323 22.745347 22.760151 22.804876 41.520027 41.521218 41.552533</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="254">29.117002 29.116690 29.118164 15.953712 15.956771 15.958111 15.956784 15.954606 15.956568 15.957609 15.953998 15.954308 15.957070 15.954289 15.956012 15.957084 15.956545 15.957258 15.953029 15.956835 15.955777 2.582594 2.584997 2.620617 1.349045 1.477202 1.463936 1.382632 1.493190 1.642742 1.565508 1.504282 1.572403 1.507622 1.454132 1.495690 1.533982 1.500034 1.510107 1.166141 1.507411 1.509216 1.186083 1.264431 1.299666 1.372140 1.206842 1.421278 1.200876 1.398938 1.147143 1.228956 1.277708 1.264446 1.317251 1.511811 1.251307 1.245970 1.523987 1.503567 1.498892 1.387399 1.520964 1.432143 1.671344 1.357818 1.485724 1.620694 1.823930 1.278030 1.490464 1.586177 1.512329 2.184764 1.179548 2.225806 1.614958 2.062530 1.356780 1.630506 1.468333 1.589652 1.169003 1.171112 1.222613 1.347939 1.350044 1.385506 1.236525 1.122128 1.243560 1.149594 1.381546 1.200807 1.420107 1.240218 1.633164 1.403963 1.358585 1.340202 1.664263 1.274247 1.256752 1.225066 1.505129 1.656793 1.596772 1.447012 1.248203 1.587797 1.120898 1.467696 1.574582 1.415642 1.675014 1.493114 1.635968 1.792888 1.370856 1.580728 1.509566 1.423764 1.479381 1.499480 1.563473 1.591550 1.533297 1.579598 1.395576 1.939425 1.919881 1.588419 1.830564 1.760182 1.622940 1.994325 1.975477 1.910189 2.120826 1.868194 1.999357 2.034985 2.234173 2.138640 1.779021 2.347400 2.197175 2.038209 2.184578 1.941442 2.019775 1.911166 1.869260 1.900359 2.417537 2.368432 1.925221 2.268902 1.835880 2.473397 2.172482 1.976417 1.832465 2.272619 2.165446 2.145520 2.199614 2.007002 2.238458 2.181037 2.827987 2.844861 2.075052 2.371553 2.301521 2.373511 2.482993 2.304057 2.339369 2.284414 2.266319 2.459520 2.298774 2.450253 2.264086 2.547975 2.899888 2.419219 2.930341 2.753521 2.810271 2.703139 2.874327 2.678487 2.762682 2.900499 3.014842 2.960417 2.957461 2.798549 2.889798 3.047042 2.988130 2.874686 2.818033 2.763201 2.867244 2.877977 2.917904 2.759667 2.651888 2.700951 2.872697 2.742836 2.713704 2.709686 2.893760 2.957305 2.788481 2.885511 3.051461 2.818619 2.791104 2.949586 2.988448 3.045719 2.977351 2.983558 3.394713 3.297140 5.015716 4.939563 4.870749 57.410488 57.416867 57.413580 57.400968 57.409314 57.415659 57.411075 57.404092 57.406919 57.404964 57.376484 57.382479 57.400554 57.396736 57.394437 57.390874 57.396848 57.384924 105.845721 105.847439 105.841305</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.189501782018D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4570.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T06:07:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.406012 -0.160573 -0.415068 -0.173478 0.327958 -0.100782 -0.190142 -0.542163 -0.601533 -0.497981 -0.532506 0.007691 -0.171672 -0.824251 0.260812 -0.586298 0.302805 -0.367600 -0.551293 -0.492598 0.329060 0.241976 0.257874 0.222642 0.217468 0.231900 0.237063 0.250020 0.230412 0.201279 0.227007 0.224387 0.231059 0.243638 0.238510 0.248033 0.231043 0.232640 0.230610 0.356493 0.258723 0.218854 0.353995</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="72">-9.96051 -9.92453 -9.91425 -9.91176 -9.91150 -9.90793 -9.90729 -9.90690 -9.90520 -9.90287 -9.90233 -9.90133 -9.90042 -9.89754 -9.89741 -9.89699 -0.96849 -0.96758 -0.93016 -0.79969 -0.78154 -0.74040 -0.72309 -0.69793 -0.67693 -0.66581 -0.64663 -0.61976 -0.60221 -0.57484 -0.56079 -0.55514 -0.52849 -0.51781 -0.50414 -0.48272 -0.47154 -0.45353 -0.43946 -0.43616 -0.42792 -0.41482 -0.40856 -0.39828 -0.39426 -0.39020 -0.37542 -0.37106 -0.36428 -0.35980 -0.35805 -0.35087 -0.34614 -0.33628 -0.33427 -0.32711 -0.32569 -0.32051 -0.31813 -0.30936 -0.29903 -0.29686 -0.29196 -0.28523 -0.28034 -0.27440 -0.26921 -0.25456 -0.23334 -0.21874 -0.19953 -0.19147</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.07989 -0.03947 -0.02357 0.03210 0.05177 0.06756 0.07497 0.08110 0.08576 0.08817 0.10015 0.10480 0.10771 0.10824 0.11386 0.12295 0.12712 0.13234 0.13547 0.14016 0.14312 0.14594 0.15552 0.15708 0.15931 0.16923 0.17367 0.17776 0.17849 0.18556 0.18919 0.19306 0.20242 0.20671 0.21421 0.21835 0.22499 0.22920 0.23347 0.23567 0.23776 0.25478 0.26215 0.26734 0.27510 0.27529 0.27840 0.29055 0.29456 0.30882 0.30912 0.31258 0.32381 0.32900 0.33606 0.33770 0.34669 0.35351 0.35960 0.36978 0.37538 0.37576 0.38344 0.38942 0.39310 0.39736 0.40544 0.41186 0.41890 0.42389 0.42627 0.43023 0.43832 0.44481 0.45348 0.46201 0.47042 0.47606 0.49426 0.50313 0.50371 0.50917 0.51426 0.52223 0.53285 0.53704 0.53991 0.55144 0.57367 0.57880 0.58624 0.59609 0.61502 0.62652 0.63322 0.65448 0.68299 0.68974 0.70160 0.70811 0.71783 0.73327 0.75320 0.75702 0.79069 0.79861 0.82040 0.82696 0.84106 0.86003 0.86795 0.88450 0.89028 0.89692 0.91242 0.93010 0.93399 0.94702 0.95286 0.96653 0.97125 0.98615 0.99377 1.00570 1.02220 1.03522 1.04764 1.06463 1.07286 1.08819 1.09247 1.11320 1.11797 1.12239 1.13507 1.15043 1.16970 1.18070 1.21197 1.23114 1.23553 1.25519 1.26209 1.30100 1.31018 1.34161 1.36647 1.42756 1.43605 1.47390 1.50451 1.61798 1.62722 1.72313 1.73355 1.75545 22.32524 22.45385 22.53496 22.55987 22.57447 22.58843 22.60523 22.62311 22.64583 22.65684 22.67924 22.69451 22.70478 22.71854 22.73432 22.74535 22.76015 22.80488 41.52003 41.52122 41.55253</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">19  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">20  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">21  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">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="254">1.13236 0.85944 0.94694 0.91940 1.00934 1.17124 1.25492 0.25283 0.42529 0.46372 1.13254 0.85912 0.97894 0.85500 1.18689 1.20015 0.97933 0.30773 0.33435 0.35404 1.13231 0.85944 0.94849 0.89877 1.00367 1.13761 1.31231 0.26218 0.35170 0.53036 1.17432 0.81395 0.71445 0.63405 0.87416 0.85061 0.89471 0.04993 0.01921 0.11534 1.17433 0.81385 0.71872 0.55508 0.85933 0.88370 0.84859 -0.07465 -0.01337 -0.06165 1.17430 0.81398 0.71806 0.59925 0.85967 0.86342 0.89974 0.02883 0.01492 0.12874 1.17432 0.81395 0.71881 0.60205 0.85927 0.86335 0.89640 0.02391 0.07839 0.13814 1.17429 0.81412 0.71982 0.67534 0.85890 0.89100 0.90960 0.10137 0.15868 0.21915 1.17425 0.81414 0.72070 0.65776 0.84338 0.90011 0.93063 0.09795 0.17249 0.26655 1.17429 0.81414 0.71965 0.65075 0.86167 0.87952 0.91542 0.10494 0.14530 0.22065 1.17427 0.81415 0.71821 0.67076 0.87259 0.88993 0.90344 0.09930 0.16186 0.20184 1.17472 0.81358 0.79355 0.39925 0.90396 0.88940 0.63435 0.11126 0.08187 0.19020 1.17441 0.81397 0.73629 0.57806 0.79798 0.86811 0.88854 0.05818 0.07336 0.14364 1.17423 0.81422 0.72115 0.73389 0.93486 0.93332 0.84115 0.24738 0.25686 0.13494 1.17435 0.81378 0.74508 0.47566 0.89470 0.90723 0.79012 -0.05788 -0.18026 0.18199 1.17424 0.81414 0.72083 0.66769 0.87821 0.88557 0.91511 0.14171 0.17101 0.21269 1.17440 0.81381 0.75198 0.44038 0.91360 0.90147 0.76157 -0.14333 -0.11475 0.19829 1.17436 0.81399 0.74976 0.55730 0.91406 0.93773 0.76804 0.00803 0.16534 0.25687 1.17429 0.81400 0.74343 0.57606 0.91878 0.92167 0.80465 0.11759 0.20804 0.25862 1.17431 0.81411 0.74055 0.55362 0.92116 0.90239 0.81596 0.15252 0.08914 0.28262 1.17446 0.81399 0.77434 0.32487 0.75905 0.96196 0.80731 -0.01315 -0.08015 0.19006 0.51496 0.26748 0.51654 0.24135 0.51208 0.27892 0.51329 0.27428 0.51274 0.25979 0.51525 0.24457 0.51042 0.25390 0.51421 0.25964 0.51689 0.28410 0.51570 0.26482 0.51374 0.27001 0.51021 0.27036 0.50916 0.24815 0.51241 0.25186 0.51141 0.24675 0.51130 0.26337 0.51328 0.25677 0.51879 0.25867 0.48016 0.16198 0.51229 0.23146 0.51379 0.26720 0.48545 0.16125</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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.435467 -0.188086 -0.436847 -0.140733 0.296062 -0.100921 -0.168590 -0.522263 -0.577970 -0.486322 -0.506349 0.007847 -0.132535 -0.791991 0.255232 -0.581193 0.302596 -0.345488 -0.537129 -0.446377 0.287260 0.217563 0.242105 0.208999 0.212431 0.227478 0.240182 0.235679 0.226143 0.199015 0.219475 0.216251 0.219430 0.242696 0.235732 0.241843 0.225327 0.229950 0.222546 0.357861 0.256251 0.219008 0.353300</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">9.86912778e-01 -3.82999489e-01 -3.17344373e-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">2.5085 -0.9735 -0.8066</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8091</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.6000 -123.4538 -124.6484</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.3101 2.2913 -1.7387</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.0326 6.1136 4.9190 -12.3101 2.2913 -1.7387</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">143.2508 -6.3059 -5.1245 66.1031 -73.0954 -15.6325 -15.0210 -0.1064 -3.0523 9.7084</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7934.5863 -1471.3998 -411.9007 -564.4789 44.1019 33.0366 7.6691 16.2837 7.3683 -1706.6123 -1466.8142 -318.4934 -67.9079 9.5702 16.6440</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">-923.5795026</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.259E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.064E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.2024747,4.5453304,3.6571444,-9.1522427,1.7034954,-1.2926929</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H22O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9869128 -0.3829995 -0.3173444</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="-5.2932144"
                        y3="1.38858033"
                        z3="0.35327549">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000141266 -0.000029642 -0.000038149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000006693 0.000012415 -0.000008679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000278155 0.000102750 0.000046568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006638 0.000043826 -0.000006561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000136981 0.000098494 -0.000039029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000023082 0.000030693 0.000027223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000053779 -0.000041133 -0.000019255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000096163 -0.000090661 0.000012247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000057603 -0.000038740 -0.000026580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000053450 -0.000003028 -0.000033611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000075470 -0.000001426 0.000027151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000089990 -0.000018248 -0.000015224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000062460 0.000046526 0.000177778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008554 -0.000006451 0.000101770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004961 -0.000066361 -0.000030544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000083964 0.000003835 -0.000023562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000016686 0.000020473 0.000037630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000033098 0.000040038 0.000019976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000010022 0.000048146 0.000020445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000132732 0.000013058 0.000018147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000386005 -0.000124612 -0.000086200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006676 0.000013828 -0.000005445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008408 0.000005275 -0.000029971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000014077 0.000019261 0.000011198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003325 0.000010222 0.000014163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012798 0.000007297 -0.000001009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006328 -0.000003414 0.000015033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000196 0.000003742 0.000031056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000009738 -0.000021945 -0.000021096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000567 0.000003334 -0.000002189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000009176 -0.000009320 -0.000000427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000017652 0.000001685 -0.000002314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000008139 -0.000055803 -0.000065785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001063 0.000000606 -0.000004301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000036354 -0.000007532 -0.000025400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000963 0.000008942 -0.000027045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000039395 0.000004152 -0.000009055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000006494 -0.000000404 -0.000014394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000001335 0.000006580 -0.000002801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000008385 0.000016020 -0.000022148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000022874 -0.000019562 0.000001621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000019424 0.000011603 -0.000001082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000002302 -0.000034519 -0.000000147</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.7667939"
                        y3="-1.4760112"
                        z3="-0.12152506"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.1920831"
                        y3="0.08623668"
                        z3="0.39293843"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.77479666"
                        y3="0.5461248"
                        z3="-0.37584465"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.37914035"
                        y3="-0.77453741"
                        z3="0.20041966"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.30031697"
                        y3="0.7213594"
                        z3="0.02408087"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.50121197"
                        y3="-0.49469413"
                        z3="-0.54730969"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.62855119"
                        y3="-1.981942"
                        z3="-0.39958464"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.83469724"
                        y3="1.63192939"
                        z3="-0.04664076"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.10438298"
                        y3="-1.86539532"
                        z3="-0.11659346"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.33458385"
                        y3="2.03029094"
                        z3="-0.49106741"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.86363246"
                        y3="-0.60284548"
                        z3="-0.13499913"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.14684873"
                        y3="0.90183738"
                        z3="-0.40726584"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.36587904"
                        y3="-0.84191276"
                        z3="1.76603134"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.00494026"
                        y3="-0.36011418"
                        z3="-0.2528374"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.75612202"
                        y3="2.19241297"
                        z3="0.08325662"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.59381231"
                        y3="0.91732401"
                        z3="0.00104997"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.86128691"
                        y3="-1.49031876"
                        z3="-0.28346756"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.98762817"
                        y3="1.02368876"
                        z3="0.21092448"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.25192304"
                        y3="-1.38802616"
                        z3="-0.0728032"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.81546819"
                        y3="-0.11557722"
                        z3="0.17591009"/>
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                        id="a22"
                        x3="-1.78298329"
                        y3="0.43056432"
                        z3="-1.48599537"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.2163111"
                        y3="0.72209557"
                        z3="1.13179823"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.37693302"
                        y3="-0.43418337"
                        z3="-1.65497256"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.79777368"
                        y3="-2.00851313"
                        z3="-1.49532956"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.01924489"
                        y3="-2.93258816"
                        z3="0.00946092"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.70347407"
                        y3="2.55801723"
                        z3="-0.62946611"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.8444847"
                        y3="1.89856916"
                        z3="1.02555462"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.10290306"
                        y3="-2.03535732"
                        z3="0.957933"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.40232965"
                        y3="-2.68398664"
                        z3="-0.66114379"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.28165604"
                        y3="2.90304982"
                        z3="-0.2028186"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.36881678"
                        y3="2.00662957"
                        z3="-1.59983796"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.34115487"
                        y3="0.99639647"
                        z3="-1.50189113"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.8899337"
                        y3="-1.75873627"
                        z3="2.08933908"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.33562079"
                        y3="-0.87608762"
                        z3="2.15555688"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.87720981"
                        y3="0.01933508"
                        z3="2.23071389"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.6786314"
                        y3="2.49317379"
                        z3="1.14919331"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.28803937"
                        y3="3.01738084"
                        z3="-0.42803703"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.44417001"
                        y3="-2.48317294"
                        z3="-0.47896723"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.01164963"
                        y3="0.70397107"
                        z3="0.28504466"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.44779976"
                        y3="1.99915502"
                        z3="0.40360347"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.88365714"
                        y3="-2.2854037"
                        z3="-0.10475421"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.68311048"
                        y3="-0.7711188"
                        z3="0.34516733"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,20,11,18,10,8,19,9,17,21,15,7,6,4,13,12,5,3,1,2/CRV:3.3,5.3,8.3,10.3,11.3,12.3,17.3,21.1/rA:43OO1OCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s6;s2s5;s1s9s12;s5;s7;s11;s15s16;s15;s17;s18;s3s19s20;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s14;s16;s16;s18;s1;s19;s20;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-KIMIK2108</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000114852</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H22O3)]</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="-5.29321"
                        y3="1.38858"
                        z3="0.35328"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.76679"
                        y3="-1.47601"
                        z3="-0.12153"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.19208"
                        y3="0.08624"
                        z3="0.39294"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.7748"
                        y3="0.54613"
                        z3="-0.37585"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.37914"
                        y3="-0.77454"
                        z3="0.20042"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.30032"
                        y3="0.72136"
                        z3="0.02408"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.50121"
                        y3="-0.49469"
                        z3="-0.54731"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.62855"
                        y3="-1.98194"
                        z3="-0.39959"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.8347"
                        y3="1.63193"
                        z3="-0.04664"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.10438"
                        y3="-1.8654"
                        z3="-0.11659"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.33458"
                        y3="2.03029"
                        z3="-0.49107"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.86363"
                        y3="-0.60285"
                        z3="-0.1350"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.14685"
                        y3="0.90184"
                        z3="-0.40727"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.36588"
                        y3="-0.84191"
                        z3="1.76603"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.00494"
                        y3="-0.36011"
                        z3="-0.25284"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.75612"
                        y3="2.19241"
                        z3="0.08326"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.59381"
                        y3="0.91732"
                        z3="0.00105"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.86129"
                        y3="-1.49032"
                        z3="-0.28347"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.98763"
                        y3="1.02369"
                        z3="0.21092"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.25192"
                        y3="-1.38803"
                        z3="-0.0728"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.81547"
                        y3="-0.11558"
                        z3="0.17591"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.78298"
                        y3="0.43056"
                        z3="-1.4860"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.21631"
                        y3="0.7221"
                        z3="1.1318"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.37693"
                        y3="-0.43418"
                        z3="-1.65497"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.79777"
                        y3="-2.00851"
                        z3="-1.49533"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.01925"
                        y3="-2.93259"
                        z3="0.00946"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.70347"
                        y3="2.55802"
                        z3="-0.62947"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.84449"
                        y3="1.89857"
                        z3="1.02555"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.1029"
                        y3="-2.03536"
                        z3="0.95793"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.40233"
                        y3="-2.68399"
                        z3="-0.66114"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.28166"
                        y3="2.90305"
                        z3="-0.20282"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.36882"
                        y3="2.00663"
                        z3="-1.59984"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.34116"
                        y3="0.9964"
                        z3="-1.50189"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.88993"
                        y3="-1.75874"
                        z3="2.08934"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.33562"
                        y3="-0.87609"
                        z3="2.15556"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.87721"
                        y3="0.01934"
                        z3="2.23071"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.67863"
                        y3="2.49317"
                        z3="1.14919"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.28804"
                        y3="3.01738"
                        z3="-0.42804"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.44417"
                        y3="-2.48317"
                        z3="-0.47897"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.01165"
                        y3="0.70397"
                        z3="0.28505"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.4478"
                        y3="1.99916"
                        z3="0.4036"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.88366"
                        y3="-2.2854"
                        z3="-0.10475"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.68311"
                        y3="-0.77112"
                        z3="0.34517"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <formula concise="C 18 H 22 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</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/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,20,11,18,10,8,19,9,17,21,15,7,6,4,13,12,5,3,1,2/CRV:3.3,5.3,8.3,10.3,11.3,12.3,17.3,21.1/rA:43OO1OCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s6;s2s5;s1s9s12;s5;s7;s11;s15s16;s15;s17;s18;s3s19s20;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s14;s16;s16;s18;s1;s19;s20;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-26849.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=000114852-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000114852</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000389 0.000063 0.025987 0.006684</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">-1.538689e-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">1699.9444183063</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">592</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="-5.293214"
                                 y3="1.38858"
                                 z3="0.353275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.766794"
                                 y3="-1.476011"
                                 z3="-0.121525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.192083"
                                 y3="0.086237"
                                 z3="0.392938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.774797"
                                 y3="0.546125"
                                 z3="-0.375845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.37914"
                                 y3="-0.774537"
                                 z3="0.20042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.300317"
                                 y3="0.721359"
                                 z3="0.024081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.501212"
                                 y3="-0.494694"
                                 z3="-0.54731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.628551"
                                 y3="-1.981942"
                                 z3="-0.399585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.834697"
                                 y3="1.631929"
                                 z3="-0.046641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.104383"
                                 y3="-1.865395"
                                 z3="-0.116593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.334584"
                                 y3="2.030291"
                                 z3="-0.491067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.863632"
                                 y3="-0.602845"
                                 z3="-0.134999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.146849"
                                 y3="0.901837"
                                 z3="-0.407266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.365879"
                                 y3="-0.841913"
                                 z3="1.766031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.00494"
                                 y3="-0.360114"
                                 z3="-0.252837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.756122"
                                 y3="2.192413"
                                 z3="0.083257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.593812"
                                 y3="0.917324"
                                 z3="0.00105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.861287"
                                 y3="-1.490319"
                                 z3="-0.283468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.987628"
                                 y3="1.023689"
                                 z3="0.210924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.251923"
                                 y3="-1.388026"
                                 z3="-0.072803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.815468"
                                 y3="-0.115577"
                                 z3="0.17591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.782983"
                                 y3="0.430564"
                                 z3="-1.485995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.216311"
                                 y3="0.722096"
                                 z3="1.131798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.376933"
                                 y3="-0.434183"
                                 z3="-1.654973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.797774"
                                 y3="-2.008513"
                                 z3="-1.49533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.019245"
                                 y3="-2.932588"
                                 z3="0.009461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.703474"
                                 y3="2.558017"
                                 z3="-0.629466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.844485"
                                 y3="1.898569"
                                 z3="1.025555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.102903"
                                 y3="-2.035357"
                                 z3="0.957933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.40233"
                                 y3="-2.683987"
                                 z3="-0.661144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.281656"
                                 y3="2.90305"
                                 z3="-0.202819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.368817"
                                 y3="2.00663"
                                 z3="-1.599838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.341155"
                                 y3="0.996396"
                                 z3="-1.501891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.889934"
                                 y3="-1.758736"
                                 z3="2.089339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.335621"
                                 y3="-0.876088"
                                 z3="2.155557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.87721"
                                 y3="0.019335"
                                 z3="2.230714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.678631"
                                 y3="2.493174"
                                 z3="1.149193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.288039"
                                 y3="3.017381"
                                 z3="-0.428037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.44417"
                                 y3="-2.483173"
                                 z3="-0.478967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.01165"
                                 y3="0.703971"
                                 z3="0.285045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.4478"
                                 y3="1.999155"
                                 z3="0.403603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.883657"
                                 y3="-2.285404"
                                 z3="-0.104754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.68311"
                                 y3="-0.771119"
                                 z3="0.345167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,20,11,18,10,8,19,9,17,21,15,7,6,4,13,12,5,3,1,2/CRV:3.3,5.3,8.3,10.3,11.3,12.3,17.3,21.1/rA:43OO1OCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s6;s2s5;s1s9s12;s5;s7;s11;s15s16;s15;s17;s18;s3s19s20;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s14;s16;s16;s18;s1;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.951006 0.000000 11.558967 11.081619 0.000000 3.690610 3.620188 8.017088 0.000000 3.632391 2.509304 8.616488 1.562517 0.000000 5.048027 4.979865 6.533812 1.537771 2.567159 0.000000 6.158989 5.375515 5.797203 2.508570 2.988953 1.564520 0.000000 5.035571 3.190902 8.128208 2.532405 1.543119 3.041634 2.601849 0.000000 2.502690 3.660314 9.168705 1.552654 2.461636 2.693923 3.987666 3.826150 0.000000 6.142727 4.678645 6.611654 2.944983 2.542634 2.597975 1.559193 1.554592 4.437430 0.000000 5.726851 6.201191 6.234670 2.581765 3.963523 1.543302 2.531102 4.467693 3.224988 3.938184 0.000000 2.499578 1.256305 10.093114 2.396116 1.531568 3.804739 4.385608 2.639603 2.461855 3.965643 4.968421 0.000000 1.459279 2.473892 10.401877 2.398781 2.510838 3.874847 4.855346 3.828585 1.544289 4.907504 4.622085 1.555124 0.000000 3.942115 3.119189 8.716970 2.619859 1.567116 3.121659 3.700313 2.556015 3.102493 3.115470 4.542747 2.431940 3.306923 0.000000 7.529167 6.864317 4.260096 3.888806 4.426889 2.561343 1.538189 3.981723 5.237637 2.594933 2.925898 5.874772 6.281789 4.838597 0.000000 7.100155 7.486501 4.920328 3.922809 5.090865 2.529119 3.031989 5.395775 4.626730 4.468470 1.541720 6.280345 6.062282 5.387927 2.586554 0.000000 7.908939 7.740904 3.713736 4.400521 5.256652 2.900847 2.583306 5.137568 5.475550 3.877837 2.566123 6.635360 6.753034 5.550550 1.429362 1.527853 0.000000 8.671181 7.629813 3.746633 5.064476 5.311174 3.870639 2.575041 4.518166 6.499904 2.993949 4.338435 6.784850 7.406194 5.651915 1.418320 3.862433 2.439106 0.000000 9.289103 9.110375 2.402409 5.811876 6.615849 4.302649 3.877564 6.399063 6.854226 5.019823 3.853670 8.025432 8.158843 6.801903 2.461917 2.522268 1.413536 2.798804 0.000000 9.949911 9.019278 2.480844 6.336729 6.664984 5.018145 3.884718 5.919417 7.703311 4.382602 5.215878 8.153687 8.711757 6.890200 2.477488 4.367256 2.840673 1.410217 2.442687 0.000000 10.221516 9.682923 1.408154 6.646343 7.224764 5.186017 4.390852 6.733490 7.850371 5.229948 5.012777 8.698326 9.038714 7.391062 2.853540 3.833406 2.456261 2.433057 1.408713 1.413707 0.000000 4.077061 3.794725 8.200648 1.116178 2.156772 2.136162 2.637191 2.650344 2.149679 3.156642 2.834272 2.687420 2.640761 3.540429 4.061307 4.253461 4.648072 5.167698 6.044111 6.459448 6.826401 0.000000 5.179309 5.206668 6.482110 2.175507 2.790198 1.110898 2.194270 3.413411 3.012052 2.875086 2.156050 4.082058 4.224944 2.732950 2.832375 2.674278 3.035374 4.045907 4.314171 5.086137 5.189819 3.064685 0.000000 6.285387 5.467613 6.187144 2.688329 3.339800 2.147828 1.116255 2.827282 4.143684 2.155608 2.725821 4.507900 4.879173 4.403695 2.149855 3.438403 3.079535 3.027947 4.317879 4.292858 4.811885 2.332719 3.074900 0.000000 5.213030 3.314510 8.472978 2.789256 2.176293 3.464562 2.911310 1.109053 4.052990 2.188372 4.676263 2.845026 3.895147 3.510011 4.326851 5.724499 5.485044 4.841899 6.751032 6.245592 7.078928 2.439140 4.105978 2.689489 0.000000 5.432272 3.112523 8.757070 3.508512 2.196173 4.038101 3.550496 1.106204 4.637125 2.195788 5.515542 2.974951 4.404904 2.752565 4.783355 6.365884 6.008510 5.097601 7.195501 6.459101 7.394360 3.688224 4.226929 3.841098 1.779708 0.000000 3.006679 4.559460 9.289023 2.230353 3.449611 3.094447 4.426715 4.671138 1.102063 5.156053 3.086656 3.403162 2.208084 4.172757 5.552162 4.530964 5.581278 6.890233 6.916015 8.016151 8.020675 2.471235 3.557898 4.415182 4.735315 5.569842 0.000000 2.590043 4.049550 9.238199 2.221994 2.835999 2.976838 4.404010 4.309047 1.104897 4.793755 3.524766 2.939833 2.177752 2.878821 5.500260 4.705301 5.620278 6.764166 6.935907 7.897285 7.965774 3.096725 2.881436 4.796300 4.766105 5.005352 1.787135 0.000000 6.419271 5.019168 6.472905 3.459591 2.885140 2.938392 2.190445 2.200827 4.804961 1.107457 4.322357 4.356603 5.343339 2.858709 2.808941 4.623011 3.979771 3.073569 5.000687 4.323866 5.148338 3.950964 2.781308 3.076707 3.103513 2.491613 5.612011 4.916039 0.000000 7.074890 5.335751 6.504342 3.905752 3.482078 3.543956 2.194479 2.164661 5.429833 1.106068 4.717831 4.775606 5.798070 4.116722 2.852273 5.115287 4.267380 2.759339 5.230844 4.104269 5.174280 3.893122 3.898559 2.459666 2.447977 2.524983 6.093080 5.864007 1.769686 0.000000 5.264843 6.268911 7.085101 2.795443 4.252845 2.193538 3.503744 5.071094 2.856249 4.772518 1.106592 5.012629 4.357335 4.716472 3.984879 2.177013 3.500427 5.402433 4.682944 6.243683 5.936010 3.164445 2.557740 3.698596 5.300250 6.092532 2.483199 3.014295 5.087543 5.647378 0.000000 6.021232 6.378769 6.447441 2.868155 4.304310 2.176413 2.716977 4.619393 3.579850 4.173309 1.109552 5.183506 4.799379 5.188625 3.176915 2.189050 2.949582 4.491535 4.164232 5.379037 5.237342 2.669679 3.074774 2.441449 4.563596 5.717391 3.268734 4.150864 4.790674 4.783739 1.782792 0.000000 2.121760 2.863455 10.740944 2.838471 3.143814 4.328118 5.155879 4.176577 2.188851 5.297087 4.894205 2.157312 1.115751 4.237972 6.608568 6.412483 7.096397 7.716442 8.503123 9.031542 9.375246 2.620050 4.901622 4.932580 3.936789 4.807532 2.425239 3.072771 5.915396 6.062403 4.669309 4.818091 0.000000 4.323803 2.913839 9.421504 3.554300 2.190336 4.137907 4.477677 2.799223 4.007751 3.554829 5.604707 2.689210 3.858953 1.104412 5.603724 6.420419 6.449319 6.227263 7.653182 7.471172 8.107676 4.336057 3.770898 5.142639 3.755670 2.542031 5.105000 3.809145 3.211491 4.388650 5.812861 6.197376 4.753286 0.000000 4.903008 4.161485 7.790971 2.936590 2.218514 2.857776 3.290123 2.799548 3.658832 2.767190 4.270977 3.422302 4.199057 1.101966 4.150414 4.823795 4.826870 4.892868 5.977268 6.037244 6.506403 3.894660 2.203436 4.200983 3.850318 3.049961 4.628223 3.354444 2.201717 3.771310 4.577626 5.031716 5.090811 1.788670 0.000000 3.352116 3.367435 9.253863 2.878710 2.236157 3.464454 4.404018 3.533091 2.790809 4.092753 4.665582 2.637562 3.057733 1.104146 5.490664 5.549919 5.975773 6.444417 7.225945 7.623083 7.963524 3.896199 2.963422 5.088584 4.377300 3.792614 3.828279 2.232711 3.837031 5.140640 4.579825 5.399922 4.126757 1.783728 1.784356 0.000000 7.103537 7.675458 5.170737 4.247694 5.295622 2.884691 3.632051 5.776057 4.747830 4.876318 2.170524 6.476972 6.236276 5.278386 3.195844 1.110262 2.153855 4.395385 2.893303 4.814439 4.194354 4.814701 2.593805 4.257603 6.272486 6.664246 4.729765 4.563707 4.798655 5.631098 2.416332 3.083749 6.745844 6.311450 4.631459 5.295777 0.000000 7.793513 8.369898 4.950471 4.755677 6.046169 3.489372 3.942290 6.350883 5.320467 5.446300 2.189590 7.143876 6.773754 6.431721 3.393864 1.106765 2.165145 4.546303 2.696606 4.836387 4.070390 4.938028 3.738073 4.131706 6.564495 7.358412 5.016651 5.450456 5.676785 6.009645 2.582078 2.465390 7.013113 7.480634 5.913119 6.537357 1.770261 0.000000 8.691962 7.289729 4.626979 5.194898 5.161911 4.249034 2.780972 4.104216 6.707265 2.647279 4.982154 6.591078 7.409788 5.556107 2.179779 4.759266 3.437468 1.094516 3.893108 2.152275 3.414298 5.231901 4.466147 3.139239 4.387754 4.512495 7.206558 7.030869 2.783299 2.059763 6.042995 5.071664 7.693790 5.964367 4.879576 6.474720 5.291596 5.503005 0.000000 0.994734 2.543086 12.219834 4.290992 3.922789 5.717318 6.674353 5.185981 3.326282 6.454360 6.529637 2.549154 1.998982 4.227851 8.104771 7.911666 8.612790 9.157900 10.004663 10.480717 10.858640 4.592707 5.856900 6.772965 5.318276 5.407384 3.901006 3.465019 6.733829 7.315236 6.156849 6.779385 2.463576 4.366407 5.278319 3.752208 7.942822 8.645530 9.068765 0.000000 9.760261 9.862113 2.588801 6.437356 7.371686 4.931675 4.764355 7.308645 7.305637 5.993974 4.209507 8.725847 8.702276 7.506937 3.458992 2.717554 2.183959 3.894293 1.095636 3.426124 2.158498 6.697292 4.890305 5.170186 7.659931 8.142488 7.247088 7.319451 5.955057 6.279437 4.853095 4.544440 9.048876 8.414618 6.692109 7.804729 2.910027 2.528434 4.988459 10.540002 0.000000 10.829435 9.684348 2.753971 7.240584 7.424559 5.994231 4.754821 6.525938 8.655742 5.005706 6.282398 8.907692 9.581235 7.624911 3.466364 5.465132 3.938534 2.180385 3.442763 1.097905 2.188966 7.329966 6.048454 5.112803 6.830219 6.934115 9.016574 8.860441 4.903819 4.533291 7.321894 6.406295 9.890367 8.094451 6.765693 8.425989 5.888920 5.912806 2.475933 11.304690 4.336571 0.000000 12.169499 11.481070 0.989166 8.590179 9.063407 7.148345 6.252103 8.432346 9.824297 6.890626 6.989347 10.559008 10.984214 9.160135 4.734111 5.755548 4.437523 3.939386 3.241139 2.542822 1.986572 8.744823 7.102851 6.624346 8.766069 8.973050 10.007048 9.917925 6.728514 6.642283 7.893527 7.167233 11.316808 9.780629 8.221227 9.776493 6.028837 5.853821 4.645314 12.780314 3.560118 2.394477 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H22O3</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="-5.213382"
                                 y3="1.329228"
                                 z3="0.346091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.662323"
                                 y3="-1.5245"
                                 z3="-0.164793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.282323"
                                 y3="0.12227"
                                 z3="0.387613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.686945"
                                 y3="0.525625"
                                 z3="-0.388122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.281105"
                                 y3="-0.807366"
                                 z3="0.170063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.21459"
                                 y3="0.707962"
                                 z3="0.01643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.597939"
                                 y3="-0.493882"
                                 z3="-0.569308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.519543"
                                 y3="-2.000617"
                                 z3="-0.444258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.75638"
                                 y3="1.598211"
                                 z3="-0.046652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.003167"
                                 y3="-1.875035"
                                 z3="-0.157307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.410132"
                                 y3="2.028689"
                                 z3="-0.480744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.766469"
                                 y3="-0.643734"
                                 z3="-0.165525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.061837"
                                 y3="0.861927"
                                 z3="-0.418805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.269659"
                                 y3="-0.894855"
                                 z3="1.734693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.100042"
                                 y3="-0.350588"
                                 z3="-0.270678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.829392"
                                 y3="2.19522"
                                 z3="0.097935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.677832"
                                 y3="0.928327"
                                 z3="0.000637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.965849"
                                 y3="-1.473125"
                                 z3="-0.314504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.07039"
                                 y3="1.043586"
                                 z3="0.214132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.35526"
                                 y3="-1.361974"
                                 z3="-0.100275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.907774"
                                 y3="-0.088191"
                                 z3="0.16576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.69248"
                                 y3="0.424356"
                                 z3="-1.499683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.132275"
                                 y3="0.695084"
                                 z3="1.124199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.474841"
                                 y3="-0.4201"
                                 z3="-1.676298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.686874"
                                 y3="-2.014436"
                                 z3="-1.540529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.9029"
                                 y3="-2.959694"
                                 z3="-0.048155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.632016"
                                 y3="2.532815"
                                 z3="-0.617259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.770024"
                                 y3="1.850882"
                                 z3="1.02888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.210234"
                                 y3="-2.057135"
                                 z3="0.915271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.517529"
                                 y3="-2.682269"
                                 z3="-0.711556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.213816"
                                 y3="2.892482"
                                 z3="-0.182256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.446245"
                                 y3="2.019644"
                                 z3="-1.589671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.255264"
                                 y3="0.969001"
                                 z3="-1.512432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.786524"
                                 y3="-1.820116"
                                 z3="2.045286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.239744"
                                 y3="-0.925471"
                                 z3="2.12542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.788874"
                                 y3="-0.043976"
                                 z3="2.209623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.747772"
                                 y3="2.481524"
                                 z3="1.167538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.355172"
                                 y3="3.031132"
                                 z3="-0.4018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.55734"
                                 y3="-2.466812"
                                 z3="-0.523482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.925968"
                                 y3="0.639593"
                                 z3="0.267861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.522102"
                                 y3="2.020283"
                                 z3="0.420136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.994519"
                                 y3="-2.253566"
                                 z3="-0.142781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.780569"
                                 y3="-0.730274"
                                 z3="0.329576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,20,11,18,10,8,19,9,17,21,15,7,6,4,13,12,5,3,1,2/CRV:3.3,5.3,8.3,10.3,11.3,12.3,17.3,21.1/rA:43OO1OCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s7s8;s6;s2s5;s1s9s12;s5;s7;s11;s15s16;s15;s17;s18;s3s19s20;s4;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s14;s16;s16;s18;s1;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8630508 0.1504263 0.1342449</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= 14535 NPrTT= 73660 LenC2= 12868 LenP2D= 41597.</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= 254 RedAO= T EigKep= 4.21D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 241 241 243 243 243 MxSgAt= 43 MxSgA2= 43.</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">-923.170811553797</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.315627756648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144816202851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.478382662040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162754905392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.496245007744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.982137654297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.462613085983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.966368078239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.578294930758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115681844776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.578646066163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000351135405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.578905257563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000259191400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.578919975421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014717858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.579501527072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000581551651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.579501151076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000375996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.579502308053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001156976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.579502634336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000326284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.579502702424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.579502706049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.579502706313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.579502706304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.579502706316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-923.579502706</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.189501786467e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.551791456599e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.009317356940e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=532917029.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      216164 IEndB=      216164 NGot=  2818572288 MDV=  2293945820</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2293945820 LenY=  2293880863</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=  32385 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 2818571600 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=532713475.</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= 32385 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.46D+02 1.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.05D+02 2.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 3.09D-01 5.22D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.26D-04 7.13D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.30D-08 9.97D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.41D-12 1.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.27D-15 2.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 596 with 132 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 194.22 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">264.901 -3.049 190.856 6.617 4.146 126.905</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">407.228 6.397 364.588 19.618 17.726 232.930</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">PT3528.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T06:15:14.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.79158 -18.77084 -18.76487 -9.99029 -9.96536 -9.96051 -9.92453 -9.91425 -9.91176 -9.91150 -9.90793 -9.90729 -9.90690 -9.90520 -9.90287 -9.90233 -9.90132 -9.90043 -9.89754 -9.89741 -9.89699 -0.96849 -0.96758 -0.93016 -0.79969 -0.78154 -0.74040 -0.72308 -0.69793 -0.67693 -0.66581 -0.64663 -0.61976 -0.60221 -0.57484 -0.56079 -0.55514 -0.52849 -0.51781 -0.50414 -0.48272 -0.47154 -0.45354 -0.43947 -0.43616 -0.42792 -0.41482 -0.40856 -0.39828 -0.39426 -0.39020 -0.37542 -0.37106 -0.36428 -0.35980 -0.35805 -0.35087 -0.34614 -0.33628 -0.33427 -0.32711 -0.32569 -0.32052 -0.31813 -0.30936 -0.29903 -0.29686 -0.29196 -0.28523 -0.28034 -0.27440 -0.26921 -0.25456 -0.23334 -0.21874 -0.19953 -0.19147</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.07989 -0.03946 -0.02357 0.03210 0.05177 0.06755 0.07497 0.08110 0.08576 0.08817 0.10015 0.10480 0.10771 0.10824 0.11386 0.12295 0.12712 0.13234 0.13547 0.14016 0.14312 0.14594 0.15553 0.15708 0.15931 0.16923 0.17367 0.17776 0.17849 0.18556 0.18918 0.19306 0.20242 0.20671 0.21421 0.21835 0.22499 0.22920 0.23347 0.23567 0.23775 0.25478 0.26214 0.26734 0.27510 0.27529 0.27840 0.29055 0.29456 0.30882 0.30912 0.31258 0.32381 0.32900 0.33606 0.33770 0.34669 0.35351 0.35960 0.36979 0.37538 0.37576 0.38344 0.38942 0.39310 0.39735 0.40544 0.41185 0.41890 0.42389 0.42626 0.43023 0.43832 0.44482 0.45348 0.46202 0.47042 0.47606 0.49426 0.50313 0.50372 0.50917 0.51425 0.52223 0.53285 0.53704 0.53991 0.55144 0.57367 0.57880 0.58624 0.59609 0.61501 0.62652 0.63322 0.65448 0.68298 0.68974 0.70160 0.70811 0.71783 0.73328 0.75320 0.75702 0.79069 0.79862 0.82040 0.82696 0.84105 0.86003 0.86795 0.88450 0.89028 0.89692 0.91242 0.93010 0.93399 0.94702 0.95285 0.96653 0.97125 0.98615 0.99377 1.00570 1.02220 1.03522 1.04764 1.06463 1.07286 1.08818 1.09247 1.11320 1.11797 1.12239 1.13507 1.15043 1.16970 1.18070 1.21197 1.23114 1.23553 1.25519 1.26209 1.30100 1.31018 1.34160 1.36647 1.42756 1.43605 1.47390 1.50451 1.61798 1.62722 1.72312 1.73355 1.75544 22.32524 22.45384 22.53496 22.55987 22.57448 22.58843 22.60523 22.62311 22.64583 22.65684 22.67924 22.69451 22.70478 22.71854 22.73432 22.74535 22.76015 22.80488 41.52003 41.52122 41.55253</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.435466 -0.188077 -0.436846 -0.140738 0.296075 -0.100936 -0.168524 -0.522294 -0.577993 -0.486359 -0.506339 0.007833 -0.132528 -0.791990 0.255169 -0.581198 0.302648 -0.345458 -0.537137 -0.446375 0.287261 0.217560 0.242111 0.208980 0.212437 0.227488 0.240183 0.235689 0.226153 0.199021 0.219472 0.216245 0.219430 0.242697 0.235734 0.241844 0.225324 0.229949 0.222537 0.357861 0.256253 0.219009 0.353300</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.077605 -0.188077 -0.083547 0.076822 0.296075 0.141174 0.040455 -0.082369 -0.102122 -0.061186 -0.070622 0.007833 0.086902 -0.071715 0.255169 -0.125925 0.302648 -0.122922 -0.280884 -0.227367 0.287261</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">9.90506129e-01 -3.70603736e-01 -3.20671553e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.64900957e+02 -3.04874493e+00 1.90856005e+02 6.61656523e+00 4.14628654e+00 1.26904554e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.2538 -7.3888 -0.0001 -0.0001 0.0007 7.2377 28.7757 43.6522 62.2803</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">28.5871 43.6096 62.2555 95.9610 113.9920 153.3733 165.7790 203.3582 207.8951 230.1392 232.8762 238.0731 268.0112 274.9855 297.3213 337.7920 345.5888 355.6515 369.9822 373.3327 394.2799 409.5987 438.8972 445.9820 457.7002 485.2072 503.7333 520.9497 528.6420 560.7577 581.7067 604.5195 629.2327 698.1254 710.7060 724.5448 750.1528 776.7815 806.1972 819.2304 827.5061 847.7260 874.9205 891.3680 904.4352 917.6977 926.3091 937.8040 957.5075 983.9040 1001.6310 1010.0194 1017.8715 1034.7914 1053.2376 1059.1739 1075.3578 1089.5062 1102.8813 1119.1683 1129.2838 1135.5833 1150.1748 1163.0453 1171.3773 1178.9503 1185.9367 1210.2365 1219.2207 1227.5693 1237.6430 1244.2882 1248.2219 1257.4505 1264.4042 1279.6422 1288.4479 1294.4236 1299.4979 1317.7468 1326.7055 1328.8224 1338.0348 1341.3318 1354.5689 1357.2795 1378.5350 1382.7632 1387.1393 1442.4560 1458.6411 1461.3486 1470.4185 1471.7255 1473.1615 1488.8318 1490.8685 1495.9559 1586.6491 1631.6686 1649.1621 2896.9766 2904.3069 2911.8326 2960.0175 2963.2764 2974.8735 2976.1206 2988.6537 2995.0340 3022.6431 3023.9719 3038.1180 3038.5009 3049.0311 3084.3674 3091.3746 3102.9023 3112.9371 3142.2228 3151.3643 3510.5071 3583.1295</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">4.8323 7.0677 3.9297 4.8041 5.1584 2.2627 3.7448 3.2057 1.6984 3.8515 2.1772 3.3652 2.9775 3.2742 3.0929 3.2091 1.1183 2.1966 2.2969 2.5742 2.5740 2.6583 3.2639 2.8842 3.8053 2.6517 4.3857 3.3380 4.1219 2.7001 3.3614 4.2117 3.0481 3.0422 4.2549 4.1854 4.8525 2.0179 1.9633 1.8974 2.4918 1.9046 2.2622 1.7605 2.3292 2.5100 1.3936 1.7981 2.4705 1.8842 1.9317 2.5758 2.0119 2.0499 2.9485 2.8129 3.0069 1.9270 2.1984 2.3082 1.9323 1.3935 1.4148 1.4650 1.7805 1.5284 1.6470 1.9385 1.6504 1.1801 1.3887 1.5272 1.8591 2.5138 1.5460 1.4683 1.3564 1.3631 1.4733 1.3600 1.3239 1.5401 1.5272 1.4269 1.5267 1.6106 1.3666 2.7313 1.5941 2.9235 1.1750 1.0736 1.0940 1.0763 1.0881 1.0767 1.0618 2.6854 7.1648 6.4351 12.0371 1.0806 1.0801 1.0806 1.0659 1.0731 1.0691 1.0649 1.0599 1.0368 1.0722 1.0823 1.0983 1.1000 1.1023 1.1004 1.1028 1.0984 1.0890 1.0916 1.0935 1.0653 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0023 0.0079 0.0090 0.0261 0.0395 0.0314 0.0606 0.0781 0.0432 0.1202 0.0696 0.1124 0.1260 0.1459 0.1611 0.2157 0.0787 0.1637 0.1852 0.2114 0.2358 0.2628 0.3704 0.3380 0.4697 0.3678 0.6557 0.5337 0.6787 0.5002 0.6702 0.9068 0.7110 0.8736 1.2662 1.2945 1.6089 0.7174 0.7518 0.7503 1.0053 0.8064 1.0203 0.8241 1.1226 1.2455 0.7045 0.9317 1.3345 1.0747 1.1418 1.5482 1.2281 1.2933 1.9271 1.8592 2.0487 1.3477 1.5755 1.7034 1.4519 1.0587 1.1028 1.1676 1.4394 1.2516 1.3648 1.6729 1.4455 1.0477 1.2533 1.3931 1.7066 2.3419 1.4563 1.4166 1.3267 1.3456 1.4659 1.3914 1.3730 1.6023 1.6110 1.5126 1.6505 1.7481 1.5301 3.0769 1.8072 3.5840 1.4730 1.3508 1.3936 1.3736 1.3913 1.4062 1.3906 3.5408 10.6271 10.0942 19.2885 5.3433 5.3679 5.3984 5.5025 5.5519 5.5746 5.5570 5.5778 5.4793 5.7714 5.8312 5.9729 5.9837 6.0377 6.1678 6.2091 6.2306 6.2178 6.3500 6.3985 7.7353 8.0637</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.1422 3.9372 1.8312 1.2204 0.8357 5.1020 0.3421 11.4010 5.2910 12.1514 0.8393 6.1012 2.6776 2.7133 1.6090 10.5283 132.6718 46.0789 59.5501 31.0496 30.1705 15.1425 5.1712 0.9443 0.5472 2.9596 2.6933 0.7711 2.5189 8.5975 5.3747 3.8505 2.6245 2.5013 0.4001 1.9531 0.3574 25.7415 17.7272 6.3454 4.4130 8.7491 8.5330 21.7306 81.8561 0.3524 0.3334 9.9673 20.2974 7.0492 10.4745 70.5309 15.3181 39.2778 8.9398 22.6526 2.9079 0.9725 22.5481 32.2076 4.3638 18.5036 91.9213 0.4711 8.2514 54.7117 6.0643 10.3478 5.1935 20.6524 0.6452 1.2518 36.9057 23.0381 5.2507 25.4179 16.8232 0.1929 7.6786 0.2075 3.5469 1.7407 0.7438 1.6447 6.1437 8.1408 20.7657 19.7410 7.2537 6.2064 6.5388 4.9153 4.3915 13.0890 9.3379 8.9256 12.3649 96.3514 29.9436 52.8480 162.6364 11.3910 4.0990 56.5041 25.3876 5.7111 23.0321 54.3903 25.3027 20.4020 6.7199 41.3144 10.2094 66.2215 52.5704 29.9035 15.5676 22.5971 20.4853 11.2590 13.9257 8.4086 39.4949</array>
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               <property>
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