<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000090481</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-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="8.2545" y3="0.0085" z3="0.8204"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-8.2543"
                        y3="-0.0823"
                        z3="-0.8168"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.5139"
                        y3="0.0117"
                        z3="-0.5677"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.5139"
                        y3="0.0673"
                        z3="0.5638"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.9423"
                        y3="-0.0129"
                        z3="-0.0210"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.9429"
                        y3="0.0585"
                        z3="0.0184"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.9696"
                        y3="-0.0346"
                        z3="-1.1549"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.9696"
                        y3="0.0806"
                        z3="1.1528"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.3817"
                        y3="-0.0235"
                        z3="-0.6276"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.3816"
                        y3="0.0367"
                        z3="0.6270"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.0187"
                        y3="1.1894"
                        z3="-0.4122"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.0409"
                        y3="1.2240"
                        z3="0.3456"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.0210"
                        y3="-1.2259"
                        z3="-0.3654"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.9988"
                        y3="-1.1900"
                        z3="0.4322"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.3250"
                        y3="1.2001"
                        z3="0.0766"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.3471"
                        y3="1.1838"
                        z3="-0.1417"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.3274"
                        y3="-1.2154"
                        z3="0.1233"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.3051"
                        y3="-1.2303"
                        z3="-0.0551"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.9795"
                        y3="-0.0023"
                        z3="0.3442"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.9794"
                        y3="-0.0434"
                        z3="-0.3420"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.3413"
                        y3="-0.8821"
                        z3="-1.1795"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.3842"
                        y3="0.8822"
                        z3="-1.2222"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.3541"
                        y3="0.9718"
                        z3="1.1632"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.3709"
                        y3="-0.7921"
                        z3="1.2302"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.0756"
                        y3="-0.8927"
                        z3="0.6213"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.1059"
                        y3="0.8681"
                        z3="0.6127"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.0915"
                        y3="0.9254"
                        z3="-0.6378"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.0922"
                        y3="-0.8352"
                        z3="-0.6009"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.8183"
                        y3="-0.9213"
                        z3="-1.7838"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.8199"
                        y3="0.8283"
                        z3="-1.8167"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.8047"
                        y3="-0.7689"
                        z3="1.8282"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.8332"
                        y3="0.9798"
                        z3="1.7674"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.5169"
                        y3="2.1310"
                        z3="-0.6158"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.5563"
                        y3="2.1844"
                        z3="0.4964"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.5209"
                        y3="-2.1757"
                        z3="-0.5323"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.4814"
                        y3="-2.1198"
                        z3="0.6508"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.8218"
                        y3="2.1519"
                        z3="0.2449"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.8612"
                        y3="2.1155"
                        z3="-0.3617"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.8317"
                        y3="-2.1553"
                        z3="0.3303"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.7921"
                        y3="-2.1893"
                        z3="-0.2096"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.5485"
                        y3="0.9311"
                        z3="0.9128"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.5653"
                        y3="0.8282"
                        z3="-0.9597"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
               </bondArray>
               <formula concise="C 18 H 22 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</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/C18H22O2/c19-17-11-7-15(8-12-17)5-3-1-2-4-6-16-9-13-18(20)14-10-16/h7-14,19-20H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,11,13,12,14,15,17,16,18,9,10,19,20,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:42OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;/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-7723.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=000090481.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000090481</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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="42">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="42">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="42">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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">19 41 20 42 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 13 12 14 15 33 16 34 17 35 18 36 19 37 20 38 19 39 20 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.3611 0.9727 1.361 0.9727 1.5296 1.5296 1.0968 1.0968 1.5296 1.0968 1.0969 1.5302 1.0974 1.0975 1.5302 1.0974 1.0975 1.5074 1.0976 1.0977 1.5074 1.0977 1.0977 1.3868 1.3868 1.3869 1.387 1.3948 1.0862 1.3947 1.0863 1.3949 1.0863 1.3948 1.0863 1.3949 1.0868 1.395 1.0866 1.3949 1.0865 1.3949 1.0866</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">19 20 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 11 8 8 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 1 1 15 2 2 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 3 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">41 42 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 13 13 12 14 14 15 33 33 16 34 34 17 35 35 18 36 36 19 37 37 20 38 38 19 39 39 20 40 40 15 17 17 16 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">108.8987 108.9049 111.3251 109.664 109.4579 109.4635 109.6617 107.1759 111.3323 109.6541 109.4716 109.6171 109.5073 107.1647 111.2415 109.6027 109.4301 109.9243 109.8263 106.7081 111.2491 109.5841 109.4498 109.9405 109.8046 106.7046 111.6904 110.0907 110.1234 109.6046 109.4426 105.7126 111.6847 110.1306 110.0929 109.4387 109.607 105.7107 119.4103 119.446 121.1436 119.4155 119.4457 121.1388 119.4273 121.1205 119.4522 119.4337 121.1076 119.4586 119.4373 121.1181 119.4446 119.4315 121.1192 119.4491 120.0037 119.2829 120.7134 120.0019 119.2822 120.7159 119.9925 119.6655 120.342 120.0002 119.6642 120.3356 119.988 120.0164 119.9956 119.989 120.0171 119.9939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">41 41 42 42 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 29 29 30 30 6 6 31 31 32 32 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 33 33 10 10 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">19 19 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">15 17 16 18 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 13 11 13 11 13 12 14 12 14 12 14 15 33 15 33 17 35 17 35 16 34 16 34 18 36 18 36 19 37 19 37 20 38 20 38 19 39 19 39 20 40 20 40 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">0.0133 179.9915 0.0164 179.9894 -178.6557 59.8643 -57.4365 -57.3669 -178.8469 63.8523 59.9452 -61.5349 -178.8357 -178.6371 59.5905 -57.1045 59.9572 -61.8152 -178.5102 -57.3569 -179.1293 64.1757 178.6509 -59.5641 57.1274 -59.8475 61.9376 178.629 57.4526 179.2376 -64.0709 178.5498 -59.4464 56.7294 -59.865 62.1388 178.3145 57.2486 179.2524 -64.5719 -178.55 -56.7335 59.4455 59.8723 -178.3111 -62.1322 -57.2336 64.5829 -179.2381 -89.9559 89.9989 147.7611 -32.2842 32.2562 -147.789 -89.9596 90.0027 147.8258 -32.2119 32.324 -147.7137 179.9551 0.0788 0.0012 -179.8751 -179.9614 -0.084 -0.0074 179.87 179.9609 0.0902 -0.0007 -179.8714 -179.9624 -0.0872 -0.0008 179.8744 0.0117 -179.9763 179.8901 -0.0979 0.0066 -179.9773 179.8794 -0.1045 0.0008 179.9811 -179.8787 0.1016 -0.0036 179.9698 -179.8808 0.0925 179.9599 -0.0183 -0.0523 179.9695 179.9621 -0.011 -0.0542 179.9727 -179.9662 0.012 0.0536 -179.9682 -179.9636 0.0094 0.0632 -179.9638</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">236</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 13530 NPrTT= 68382 LenC2= 10134 LenP2D= 31910.</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= 244 RedAO= T EigKep= 6.65D-04 NBF= 244</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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 12 out of a maximum of 236</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="120">0.00048 0.00274 0.00364 0.00368 0.00374 0.00382 0.00659 0.01605 0.01720 0.02150 0.02152 0.02157 0.02157 0.02158 0.02163 0.02163 0.02170 0.02177 0.02180 0.02187 0.02200 0.02207 0.02211 0.02218 0.02221 0.02245 0.02253 0.03475 0.03484 0.03502 0.03538 0.04091 0.04133 0.04793 0.04815 0.04821 0.04824 0.05490 0.05541 0.08177 0.08395 0.08437 0.08445 0.09142 0.09337 0.12246 0.12267 0.12278 0.12312 0.12852 0.12867 0.15077 0.15468 0.15998 0.16000 0.16000 0.16000 0.16002 0.16028 0.16045 0.17547 0.20673 0.21364 0.21902 0.21920 0.21959 0.22002 0.22069 0.22364 0.22754 0.22972 0.23999 0.24385 0.24631 0.24801 0.25000 0.25295 0.28981 0.29406 0.29467 0.29478 0.29891 0.31531 0.31798 0.33919 0.33933 0.33937 0.33952 0.33959 0.33970 0.33991 0.34013 0.34033 0.34040 0.34053 0.34356 0.35156 0.35196 0.35211 0.35224 0.35250 0.35257 0.35347 0.35611 0.42188 0.42348 0.42453 0.43120 0.43934 0.45703 0.46408 0.46495 0.47274 0.47402 0.47595 0.49665 0.51762 0.52739 0.52829 0.53555</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.84800192D-09.</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">0.00204378 0.00000250 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000156 0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="226">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="226">2.66304 1.86940 2.66303 1.86942 2.92030 2.91892 2.09811 2.09843 2.91889 2.09813 2.09837 2.93738 2.09555 2.09571 2.93700 2.09554 2.09565 2.87522 2.09388 2.09465 2.87567 2.09532 2.09353 2.67898 2.68412 2.67728 2.68577 2.66937 2.07322 2.67094 2.07282 2.66366 2.07315 2.66205 2.07346 2.67461 2.07552 2.67335 2.07550 2.67059 2.06762 2.67182 2.06762 1.93180 1.93114 1.97518 1.90743 1.90794 1.90797 1.90831 1.85303 1.97453 1.90774 1.90788 1.90858 1.90803 1.85314 1.97014 1.91513 1.91475 1.90301 1.90311 1.85402 1.97059 1.91567 1.91350 1.90311 1.90332 1.85394 1.96930 1.89375 1.89323 1.92029 1.92277 1.86102 1.97007 1.89146 1.89597 1.92197 1.92029 1.86052 2.11315 2.11386 2.05557 2.11761 2.10930 2.05576 2.12014 2.08413 2.07891 2.11986 2.08365 2.07968 2.12336 2.08211 2.07771 2.12344 2.08261 2.07713 2.08511 2.09698 2.10108 2.08518 2.09675 2.10124 2.08410 2.12304 2.07604 2.08391 2.12342 2.07584 2.14514 2.03995 2.09809 2.14538 2.03957 2.09822 0.00099 3.13772 -0.00131 3.13569 -3.13995 1.01208 -1.00939 -1.00936 -3.14052 1.12120 1.01185 -1.11931 -3.14078 -3.13432 1.02252 -1.00812 1.01858 -1.10777 -3.13840 -1.00313 -3.12948 1.12307 3.13384 -1.02218 1.00795 -1.01866 1.10851 3.13863 1.00336 3.13053 -1.12252 -3.13166 -0.99908 1.01618 -0.99849 1.13408 -3.13385 1.01878 -3.13183 -1.11658 -3.13907 -1.00546 1.00945 1.00989 -3.13969 -1.12477 -1.00745 1.12615 3.14107 -1.49844 1.60489 2.66715 -0.51270 0.62026 -2.55960 -1.72438 1.38173 2.44241 -0.73466 0.39659 -2.78048 3.10112 -0.04585 -0.00345 3.13276 -3.10129 0.04500 0.00326 -3.13363 3.10367 -0.04072 -0.00349 3.13530 -3.10424 0.04315 0.00310 -3.13270 0.00086 3.13675 -3.13537 0.00052 0.00083 3.13770 -3.13797 -0.00110 -0.00047 -3.13663 3.13643 0.00027 -0.00003 -3.13680 3.13578 -0.00099 3.13863 0.00205 0.00275 -3.13382 3.13920 0.00235 0.00234 -3.13451 -3.13911 -0.00224 -0.00280 3.13407 -3.13987 -0.00274 -0.00297 3.13416</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">0.000008 0.000002 0.009993 0.002044</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.591110e-08</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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">19 41 20 42 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 13 12 14 15 33 16 34 17 35 18 36 19 37 20 38 19 39 20 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4092 0.9892 1.4092 0.9893 1.5454 1.5446 1.1103 1.1104 1.5446 1.1103 1.1104 1.5544 1.1089 1.109 1.5542 1.1089 1.109 1.5215 1.108 1.1084 1.5217 1.1088 1.1078 1.4177 1.4204 1.4168 1.4212 1.4126 1.0971 1.4134 1.0969 1.4095 1.0971 1.4087 1.0972 1.4153 1.0983 1.4147 1.0983 1.4132 1.0941 1.4139 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">19 20 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 11 8 8 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 1 1 15 2 2 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 3 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">41 42 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 13 13 12 14 14 15 33 33 16 34 34 17 35 35 18 36 36 19 37 37 20 38 38 19 39 39 20 40 40 15 17 17 16 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">110.6841 110.6461 113.1694 109.2877 109.317 109.3185 109.3378 106.1709 113.1323 109.3053 109.3136 109.3537 109.3221 106.1769 112.8809 109.7287 109.7073 109.0347 109.04 106.2274 112.9067 109.7596 109.6357 109.0402 109.0524 106.2228 112.8325 108.504 108.4739 110.0244 110.1663 106.6284 112.8766 108.3728 108.6313 110.121 110.0245 106.6002 121.0743 121.1154 117.7755 121.3303 120.8537 117.7861 121.4748 119.4118 119.1126 121.4589 119.3843 119.1566 121.6596 119.2961 119.0438 121.6639 119.3246 119.0107 119.468 120.148 120.3833 119.4722 120.135 120.3923 119.4099 121.641 118.9483 119.3994 121.663 118.937 122.9073 116.8803 120.2118 122.9214 116.859 120.2191</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">41 41 42 42 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 29 29 30 30 6 6 31 31 32 32 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 33 33 10 10 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">19 19 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">15 17 16 18 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 13 11 13 11 13 12 14 12 14 12 14 15 33 15 33 17 35 17 35 16 34 16 34 18 36 18 36 19 37 19 37 20 38 20 38 19 39 19 39 20 40 20 40 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">0.0565 179.7779 -0.0749 179.6617 -179.9057 57.988 -57.8339 -57.832 -179.9384 64.2398 57.9746 -64.1318 -179.9536 -179.5832 58.5859 -57.7608 58.3603 -63.4706 -179.8173 -57.4751 -179.306 64.3473 179.5556 -58.5665 57.7513 -58.3651 63.5128 179.8305 57.4885 179.3664 -64.3158 -179.4307 -57.243 58.2227 -57.2094 64.9782 -179.5561 58.3716 -179.4408 -63.9751 -179.8553 -57.6087 57.8373 57.8626 -179.8908 -64.4448 -57.7228 64.5238 179.9698 -85.8541 91.9536 152.8167 -29.3756 35.5381 -146.6542 -98.7997 79.1672 139.9401 -42.093 22.7231 -159.31 177.6812 -2.6272 -0.1975 179.4941 -177.6911 2.5783 0.1867 -179.5439 177.827 -2.3333 -0.2002 179.6394 -177.8596 2.4724 0.1775 -179.4905 0.0491 179.7223 -179.6435 0.0298 0.0478 179.7771 -179.7922 -0.0629 -0.0269 -179.7158 179.7044 0.0155 -0.0019 -179.7255 179.6671 -0.0565 179.83 0.1176 0.1576 -179.5549 179.8627 0.1347 0.1341 -179.5939 -179.8577 -0.1283 -0.1603 179.569 -179.9011 -0.157 -0.17</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="8.2545" y3="0.0085" z3="0.8204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-8.2543"
                                 y3="-0.0823"
                                 z3="-0.8168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.5139"
                                 y3="0.0117"
                                 z3="-0.5677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.5139"
                                 y3="0.0673"
                                 z3="0.5638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.9423"
                                 y3="-0.0129"
                                 z3="-0.0210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.9429"
                                 y3="0.0585"
                                 z3="0.0184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.9696"
                                 y3="-0.0346"
                                 z3="-1.1549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.9696"
                                 y3="0.0806"
                                 z3="1.1528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.3817"
                                 y3="-0.0235"
                                 z3="-0.6276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.3816"
                                 y3="0.0367"
                                 z3="0.6270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.0187"
                                 y3="1.1894"
                                 z3="-0.4122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.0409"
                                 y3="1.2240"
                                 z3="0.3456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.0210"
                                 y3="-1.2259"
                                 z3="-0.3654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.9988"
                                 y3="-1.1900"
                                 z3="0.4322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.3250"
                                 y3="1.2001"
                                 z3="0.0766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.3471"
                                 y3="1.1838"
                                 z3="-0.1417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.3274"
                                 y3="-1.2154"
                                 z3="0.1233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.3051"
                                 y3="-1.2303"
                                 z3="-0.0551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.9795"
                                 y3="-0.0023"
                                 z3="0.3442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.9794"
                                 y3="-0.0434"
                                 z3="-0.3420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.3413"
                                 y3="-0.8821"
                                 z3="-1.1795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.3842"
                                 y3="0.8822"
                                 z3="-1.2222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.3541"
                                 y3="0.9718"
                                 z3="1.1632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.3709"
                                 y3="-0.7921"
                                 z3="1.2302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.0756"
                                 y3="-0.8927"
                                 z3="0.6213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.1059"
                                 y3="0.8681"
                                 z3="0.6127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.0915"
                                 y3="0.9254"
                                 z3="-0.6378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.0922"
                                 y3="-0.8352"
                                 z3="-0.6009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.8183"
                                 y3="-0.9213"
                                 z3="-1.7838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.8199"
                                 y3="0.8283"
                                 z3="-1.8167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.8047"
                                 y3="-0.7689"
                                 z3="1.8282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.8332"
                                 y3="0.9798"
                                 z3="1.7674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.5169"
                                 y3="2.1310"
                                 z3="-0.6158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.5563"
                                 y3="2.1844"
                                 z3="0.4964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.5209"
                                 y3="-2.1757"
                                 z3="-0.5323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.4814"
                                 y3="-2.1198"
                                 z3="0.6508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.8218"
                                 y3="2.1519"
                                 z3="0.2449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.8612"
                                 y3="2.1155"
                                 z3="-0.3617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.8317"
                                 y3="-2.1553"
                                 z3="0.3303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.7921"
                                 y3="-2.1893"
                                 z3="-0.2096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.5485"
                                 y3="0.9311"
                                 z3="0.9128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.5653"
                                 y3="0.8282"
                                 z3="-0.9597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22O2/c19-17-11-7-15(8-12-17)5-3-1-2-4-6-16-9-13-18(20)14-10-16/h7-14,19-20H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,11,13,12,14,15,17,16,18,9,10,19,20,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:42OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7228411 0.0646130 0.0639271</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.03376 -0.03364 -0.01266 -0.01084 0.04108 0.04112 0.08487 0.08686 0.08940 0.09704 0.10504 0.10595 0.11303 0.12228 0.13334 0.13652 0.14798 0.14963 0.14993 0.15639 0.15904 0.16262 0.16665 0.16945 0.17228 0.17598 0.17688 0.19499 0.19850 0.19918 0.20057 0.20479 0.21681 0.22157 0.22986 0.23709 0.23985 0.24138 0.24752 0.24915 0.26744 0.27411 0.29109 0.29183 0.30055 0.30226 0.30997 0.31354 0.31509 0.32124 0.32309 0.32588 0.32932 0.33606 0.33624 0.35077 0.35692 0.36022 0.36923 0.37090 0.37281 0.37491 0.38036 0.38221 0.38497 0.40618 0.40791 0.40907 0.41260 0.41413 0.41767 0.42092 0.43720 0.44093 0.44745 0.45174 0.45739 0.47359 0.47916 0.48359 0.48842 0.50048 0.51096 0.51464 0.52115 0.53186 0.53279 0.54730 0.56055 0.56913 0.60150 0.62283 0.64820 0.66432 0.66804 0.66990 0.67317 0.68075 0.68349 0.69189 0.70874 0.72096 0.72196 0.73306 0.75847 0.76804 0.77340 0.78555 0.83723 0.86772 0.87615 0.88367 0.90353 0.91725 0.92067 0.93734 0.95375 0.96132 0.96640 0.98377 0.99490 1.00551 1.00789 1.02818 1.04548 1.05503 1.06432 1.06645 1.07588 1.09343 1.10268 1.10491 1.15949 1.16595 1.17595 1.17784 1.18830 1.19341 1.20484 1.22342 1.25960 1.33206 1.35043 1.36827 1.39106 1.41598 1.44678 1.48329 1.51955 1.73083 1.73190 22.31053 22.34318 22.51002 22.53413 22.55416 22.58479 22.58483 22.60264 22.63726 22.65870 22.68577 22.69788 22.70359 22.70850 22.71721 22.71767 22.81202 22.81332 41.52903 41.52931</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="244">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0382 3.1217 -0.4837</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.3888 14.3876 -4.9988 -0.0382 3.1217 -0.4837</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-7.2749 -3.5430 -0.1798 3.4781 257.2536 -7.6967 -1.7779 2.2035 0.4192 31.9850</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19739.6778 -605.6410 -442.2606 -1.6651 385.8866 4.2536 -0.9096 7.2769 0.4116 -2852.8287 -3563.0034 -186.0983 -19.3794 26.2563 -0.8726</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="8.422758"
                                 y3="-0.028813"
                                 z3="0.883245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-8.416576"
                                 y3="-0.155226"
                                 z3="-0.881907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.526248"
                                 y3="-0.027646"
                                 z3="-0.56748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a40"
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                                 id="a42"
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                                 z3="-0.963276">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22O2/c19-17-11-7-15(8-12-17)5-3-1-2-4-6-16-9-13-18(20)14-10-16/h7-14,19-20H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,11,13,12,14,15,17,16,18,9,10,19,20,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:42OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.038753 9.351741 2.537191 3.098960 3.144414 2.591382 0.000000 6.363597 10.714318 2.184273 2.812425 1.109003 4.254791 2.184207 5.285934 2.794019 6.670338 3.143257 7.377012 3.839147 7.521010 4.327065 8.706301 4.860020 8.826513 5.056584 9.353549 3.098539 2.543212 2.585150 3.132149 1.773957 0.000000 10.722035 6.353188 2.818784 2.184867 4.259418 1.108911 5.288552 2.183963 6.673528 2.790811 7.289764 3.314982 7.612003 3.685397 8.631778 4.453480 8.906139 4.736547 9.357288 5.051858 3.141536 2.592003 2.538457 3.099059 4.801119 4.458453 0.000000 10.693106 6.330503 2.810496 2.183316 4.252147 1.108972 5.282399 2.184166 6.663820 2.789939 7.568020 3.901880 7.312413 3.053283 8.865977 4.909290 8.644803 4.257792 9.342068 5.049723 2.581209 3.132220 3.098189 2.541657 4.453965 4.791492 1.773872 0.000000 6.244060 11.333664 2.791825 4.238041 2.176490 5.259016 1.108032 6.673695 2.167315 7.783577 3.426044 8.685006 2.701654 8.186451 4.610517 9.805620 4.094759 9.359938 4.871242 10.107232 2.563485 3.107534 4.773674 4.438347 2.532535 3.090167 5.446292 5.144607 0.000000 6.271297 11.358343 2.799242 4.238472 2.176398 5.264136 1.108443 6.677817 2.169434 7.791096 2.728727 8.445259 3.410627 8.451528 4.116856 9.595000 4.600373 9.597818 4.877180 10.119124 3.130590 2.564116 4.427432 4.777497 3.090131 2.525533 5.156068 5.449353 1.777444 0.000000 11.336044 6.248566 4.233526 2.793219 5.257689 2.175153 6.671851 1.108795 7.781748 2.169328 8.528371 3.383168 8.344689 2.759537 9.663691 4.580144 9.498811 4.134148 10.102973 4.874203 4.423769 4.773702 3.122748 2.557414 5.148742 5.443456 3.089403 2.527943 6.778117 7.009779 0.000000 11.368119 6.267902 4.243419 2.798746 5.268273 2.177842 6.681408 1.107848 7.794862 2.167385 8.286791 2.679920 8.613598 3.444559 9.453679 4.082984 9.742397 4.623502 10.121848 4.872789 4.777006 4.441563 2.571854 3.116774 5.456903 5.156937 2.530581 3.091138 7.014738 6.788466 1.777253 0.000000 4.644726 13.236263 4.626803 5.673797 3.435092 6.960889 2.764150 8.123818 2.177373 9.409213 1.097100 9.951847 3.427881 10.277731 2.169551 11.215239 3.918430 11.504839 3.432583 11.932522 5.280899 4.496891 5.414520 6.080436 4.066185 2.984753 6.886016 7.413595 3.760738 2.540454 8.392530 7.934205 0.000000 13.400012 4.645306 5.921547 4.776009 7.163811 3.635715 8.381080 2.768058 9.633578 2.176088 10.044628 1.096888 10.597073 3.427719 11.294975 2.170604 11.791524 3.918550 12.108538 3.432751 6.351836 5.731119 4.595436 5.351005 7.570660 7.052104 3.302112 4.298085 8.670256 8.228211 3.688650 2.450534 9.516827 0.000000 4.569674 13.252976 4.685837 5.786686 3.531060 7.043308 2.765622 8.234352 2.178528 9.495939 3.426630 10.538023 1.097063 9.833335 3.914607 11.734773 2.166061 11.097017 3.427247 11.985342 4.517777 5.302740 6.216306 5.560784 3.133675 4.190829 7.479444 6.936832 2.489418 3.729610 8.052806 8.530042 4.338830 10.529370 0.000000 13.094657 4.568983 5.531915 4.534192 6.837560 3.324289 7.970896 2.761701 9.267008 2.179755 10.215133 3.426899 9.736714 1.097228 11.443553 3.914596 11.012567 2.165072 11.803998 3.427032 5.241539 5.927797 5.223069 4.430620 6.778127 7.316593 3.940552 2.815521 7.754754 8.238690 2.597043 3.787775 10.114859 4.338811 9.230469 0.000000 2.746583 15.576212 6.834466 7.763786 5.421331 9.178782 4.740291 10.225512 3.460366 11.605833 2.181749 12.203194 3.915877 12.466019 1.098316 13.517449 3.449108 13.753819 2.186771 14.240048 7.422072 6.891762 7.450510 7.942349 5.667642 4.956753 9.231676 9.626665 5.564877 4.824989 10.341603 9.979010 2.497967 11.738690 5.012898 12.219985 0.000000 15.718819 2.746345 7.950778 6.939484 9.337390 5.554098 10.435183 4.743453 11.792255 3.459938 12.282893 2.182355 12.734027 3.915703 13.587196 1.098309 13.997915 3.449321 14.391253 2.186262 8.159187 7.685357 6.955759 7.477571 9.754165 9.357136 5.153972 5.844742 10.573656 10.217525 5.518556 4.775561 11.742905 2.499212 12.568558 5.012883 14.057316 0.000000 2.597278 15.606494 6.888115 7.860066 5.494472 9.255878 4.752318 10.327641 3.468336 11.691089 3.915360 12.700837 2.191360 12.117281 3.435645 13.967073 1.094136 13.430023 2.165904 14.300106 6.913923 7.456478 8.064722 7.564575 5.051595 5.774684 9.697179 9.279249 4.809889 5.555371 10.081317 10.472581 5.012343 12.588277 2.516278 11.513308 4.342365 14.769652 0.000000 15.472754 2.597287 7.675961 6.786793 9.101460 5.365297 10.120077 4.749580 11.506860 3.468663 12.435228 3.915676 12.039725 2.190818 13.723952 3.435508 13.361037 1.094136 14.149074 2.166365 7.338129 7.843290 7.397342 6.861152 9.165061 9.570499 5.593252 4.868289 9.847563 10.236791 4.867789 5.591232 12.244862 5.012466 11.514004 2.515317 14.474810 4.342342 13.877492 0.000000 0.989242 17.333497 8.453437 9.351168 6.936451 10.836913 6.230489 11.837587 4.727358 13.273451 3.941611 14.020438 4.420207 14.015015 2.541188 15.359093 3.244535 15.350317 1.987287 15.979432 8.878066 8.723329 9.148845 9.295056 6.852809 6.653661 11.058919 11.174434 6.811671 6.597702 11.772422 11.667355 4.660249 13.636621 5.374330 13.624521 2.384133 15.984898 3.568614 15.988166 0.000000 17.385571 0.989253 9.413005 8.487596 10.890588 6.978239 11.909018 6.231090 13.337548 4.726705 13.995494 3.941687 14.160400 4.419440 15.334230 2.540407 15.483932 3.244665 16.031717 1.986857 9.371235 9.222165 8.740978 8.899838 11.223956 11.096377 6.707140 6.918225 11.854944 11.744895 6.799015 6.579875 13.542907 4.660640 13.842312 5.373552 15.901718 2.383473 16.173650 3.568572 17.740399 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6501545 0.0619483 0.0613350</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= 224 224 224 225 225 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 13530 NPrTT= 68382 LenC2= 9999 LenP2D= 31404.</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= 244 RedAO= T EigKep= 7.48D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 224 224 224 224 225 MxSgAt= 42 MxSgA2= 42.</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">-847.984533160830</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.126839323622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142306162792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.387967980609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.261128656987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.398131938444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010163957835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.411519077639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013387139195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.412287138521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000768060882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.412304208503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017069982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.412310548984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006340481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.412028055232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000282493752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.412030453032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002397800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.412029708568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000744464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.412030714095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001005526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.412030721829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.412030721989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.412030722047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.412030722034</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">-848.412030722</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.453785082496e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.621569099705e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.604697075490e+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">IVT=      200170 IEndB=      200170 NGot=   402653184 MDV=   402529435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529435 LenY=   402469458</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.18017603e-02 1.23393964e+00 -3.44179102e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">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">0.028393085 -0.016126642 0.010751979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028162532 -0.017210958 -0.009853030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002271208 0.000049879 0.010089459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002260836 -0.000602834 -0.010028657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004943188 0.000644289 -0.007510709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004948512 -0.000185230 0.007498940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005435834 0.000079236 -0.000601097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005442941 0.000261738 0.000650293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031397505 0.000351265 -0.017298456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031251458 0.002455419 0.017149818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008972917 0.010217691 0.003967153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009028991 0.009770618 -0.004468226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011113716 -0.007994167 0.005179737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010807624 -0.008265850 -0.004692578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004196107 0.012984432 -0.000971714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003927289 0.012928710 0.000272794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005391135 -0.017520592 0.003120135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005193416 -0.017816473 -0.002218642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015230625 0.001948925 -0.005604365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015296521 0.002579741 0.005533068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001627814 -0.005892990 -0.004997266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000807296 0.005761073 -0.005494241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001414158 0.005992293 0.004962133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001028621 -0.005664186 0.005494859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001871853 -0.005326766 0.004029851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002213234 0.005383416 0.003955028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002078402 0.005323197 -0.004219937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002022109 -0.005426545 -0.003794022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003121172 -0.006141548 -0.002375761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003364869 0.006049655 -0.002518966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003411646 -0.005910837 0.002549737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003069221 0.006212182 0.002285126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004159228 0.004611508 -0.002329244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004047709 0.004794172 0.002050568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003607261 -0.004741117 -0.001934333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003701049 -0.004583458 0.002202204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005545207 0.006841079 0.001779615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005735375 0.006699583 -0.002184504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005594766 -0.003150290 0.001990090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005512313 -0.003327006 -0.001780129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009617219 0.012163090 0.003360518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009816754 0.011784298 -0.003997230</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031397505</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008624413</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">-848.429982321429</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.430162248872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179927442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.430161861330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000387541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.430221038958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059177628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.430221800317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000761359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.430222318433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000518116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.430223006827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000688393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.430223028403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.430223028696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.430223028725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.430223028754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-848.430223029</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.439717767423e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.571512421174e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.580539552570e+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">IVT=      200170 IEndB=      200170 NGot=   402653184 MDV=   402529435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529435 LenY=   402469458</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">Fock matrices will be formed incrementally for  20 cycles.</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="244">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="244">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="244">-18.789312 -18.789240 -9.964089 -9.964030 -9.907418 -9.907257 -9.906123 -9.906072 -9.904817 -9.904719 -9.902593 -9.902560 -9.900524 -9.900267 -9.894550 -9.894477 -9.889505 -9.889495 -9.888560 -9.888473 -0.965948 -0.965863 -0.774999 -0.774806 -0.730168 -0.711415 -0.686885 -0.675971 -0.675874 -0.657675 -0.623090 -0.583295 -0.561123 -0.557530 -0.541500 -0.524394 -0.514297 -0.513759 -0.489666 -0.489602 -0.435235 -0.429840 -0.424664 -0.415470 -0.410847 -0.392767 -0.389522 -0.381493 -0.374543 -0.374366 -0.370434 -0.358323 -0.354183 -0.349557 -0.345879 -0.332257 -0.330458 -0.318109 -0.316756 -0.303550 -0.298697 -0.293711 -0.289650 -0.288087 -0.280285 -0.279912 -0.276938 -0.274690 -0.264051 -0.225019 -0.224952 -0.190011 -0.187856 -0.037185 -0.037066 -0.022474 -0.020625 0.034125 0.034164 0.083107 0.084623 0.086958 0.090954 0.099239 0.099821 0.104936 0.114899 0.128776 0.133742 0.141626 0.142052 0.146856 0.153996 0.154335 0.155872 0.160379 0.161443 0.163162 0.165666 0.166992 0.182802 0.185487 0.190473 0.193670 0.195941 0.204686 0.206643 0.216974 0.227439 0.232198 0.233866 0.238925 0.242289 0.255832 0.274298 0.281232 0.289794 0.296907 0.298844 0.302744 0.307661 0.310464 0.314732 0.315598 0.323676 0.326178 0.333200 0.334162 0.345584 0.347467 0.350357 0.358783 0.361144 0.365882 0.369942 0.374501 0.376564 0.380869 0.394969 0.396923 0.399690 0.402412 0.411486 0.416580 0.417155 0.422229 0.434815 0.437656 0.441605 0.447464 0.462036 0.464570 0.470532 0.475923 0.490863 0.503123 0.504917 0.514730 0.515950 0.523815 0.528566 0.551548 0.552381 0.585780 0.599326 0.621714 0.628062 0.654659 0.655909 0.657974 0.669720 0.685473 0.694045 0.701676 0.716072 0.723307 0.727108 0.745152 0.761832 0.768001 0.769088 0.822078 0.859118 0.860348 0.871803 0.898376 0.915597 0.917772 0.926341 0.942205 0.956493 0.962651 0.974832 0.992935 0.996276 1.001768 1.018308 1.038245 1.047960 1.050063 1.052459 1.074226 1.078189 1.093611 1.098309 1.146999 1.157007 1.165375 1.167929 1.176370 1.182026 1.182945 1.188737 1.244450 1.305570 1.341186 1.351640 1.366616 1.408450 1.445787 1.471703 1.533789 1.718153 1.718984 22.301991 22.332478 22.500269 22.525775 22.546757 22.576677 22.576884 22.595257 22.626200 22.645162 22.672110 22.683665 22.685940 22.693607 22.699094 22.701295 22.781397 22.782425 41.521083 41.521250</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="244">29.117050 29.117052 15.957505 15.957510 15.954872 15.954892 15.955497 15.955525 15.955206 15.955137 15.955106 15.955022 15.954723 15.954750 15.957013 15.957014 15.957968 15.958250 15.958675 15.957362 2.581746 2.581796 1.517475 1.520029 1.359286 1.465502 1.583530 1.600808 1.601041 1.641897 1.618287 1.589770 1.499204 1.460795 1.586294 1.605626 1.199439 1.359310 1.445255 1.454433 1.110797 1.265289 1.143212 1.321844 1.258878 1.221282 1.296515 1.186938 1.185042 1.174869 1.192770 1.212205 1.308575 1.340102 1.250808 1.411695 1.666463 1.525454 1.590429 1.451282 1.424909 1.621024 1.563831 1.443859 1.184079 1.283362 1.447665 1.023394 1.603216 1.132329 1.133244 1.644859 1.648015 1.364121 1.365362 1.637217 1.643004 1.465584 1.465364 0.934542 1.273219 1.261849 1.238669 1.439710 1.556950 1.150576 1.265778 1.122115 1.231498 1.388608 1.449420 1.281966 1.240674 1.345310 1.396689 1.317232 1.288489 1.171963 1.340804 1.313157 1.656973 1.489984 1.365260 1.095954 1.202363 1.460613 1.235383 1.418704 1.147129 1.336860 1.131575 1.311558 1.447620 1.320186 1.238557 1.423545 1.356211 1.152881 1.316026 1.171546 1.251373 1.527627 1.491408 1.342888 1.799855 1.485037 1.324950 1.322088 1.755245 1.731672 1.756266 1.787885 1.883310 1.684002 1.793146 1.812486 1.559851 1.420299 2.226426 2.246256 2.018791 1.728246 1.592444 1.624183 1.609049 1.788813 1.699556 2.341521 2.441087 2.075178 2.085916 1.813781 1.824379 2.250407 1.987428 2.093778 1.979855 2.050192 2.177703 1.726041 2.419693 1.874335 2.065233 2.315671 2.582744 3.056712 3.400269 2.174272 2.196262 2.504496 1.907451 1.984046 2.021767 2.612536 2.536573 2.265871 2.220705 2.217354 2.356712 2.258431 2.306091 2.720815 3.009155 3.040051 2.958297 2.883846 2.842010 2.794592 2.987218 3.002113 2.954639 2.927584 3.027762 2.590454 3.068848 2.907841 3.076109 2.844382 2.841786 2.942734 2.914230 2.915040 2.917260 2.575508 2.688862 2.582500 2.558704 2.692957 2.663721 2.538684 2.588603 2.596917 2.724559 2.665050 2.764660 2.704168 2.752504 2.789412 2.752285 2.868760 2.922047 2.857005 5.072422 5.069836 57.408078 57.406288 57.415398 57.410030 57.410138 57.408341 57.408291 57.412282 57.405182 57.400379 57.396568 57.373192 57.375971 57.383910 57.395610 57.395239 57.382822 57.382615 105.845678 105.845661</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.439717767423D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4247.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T19:47:27.000+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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">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="42">-0.414011 -0.413970 -0.386163 -0.386227 -0.400413 -0.400372 -0.582099 -0.582102 0.542425 0.542339 -0.414600 -0.414310 -0.408447 -0.408607 -0.435954 -0.436221 -0.367823 -0.367431 0.304955 0.304724 0.203557 0.202092 0.203224 0.202415 0.217739 0.215848 0.216020 0.217522 0.210709 0.208475 0.209771 0.209372 0.241650 0.241530 0.244846 0.244941 0.216484 0.216568 0.248932 0.248889 0.351842 0.351881</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="68">-9.90726 -9.90612 -9.90607 -9.90482 -9.90472 -9.90259 -9.90256 -9.90052 -9.90027 -9.89455 -9.89448 -9.88950 -9.88949 -9.88856 -9.88847 -0.96595 -0.96586 -0.77500 -0.77481 -0.73017 -0.71142 -0.68688 -0.67597 -0.67587 -0.65767 -0.62309 -0.58329 -0.56112 -0.55753 -0.54150 -0.52439 -0.51430 -0.51376 -0.48967 -0.48960 -0.43523 -0.42984 -0.42466 -0.41547 -0.41085 -0.39277 -0.38952 -0.38149 -0.37454 -0.37437 -0.37043 -0.35832 -0.35418 -0.34956 -0.34588 -0.33226 -0.33046 -0.31811 -0.31676 -0.30355 -0.29870 -0.29371 -0.28965 -0.28809 -0.28028 -0.27991 -0.27694 -0.27469 -0.26405 -0.22502 -0.22495 -0.19001 -0.18786</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.03718 -0.03707 -0.02247 -0.02063 0.03412 0.03416 0.08311 0.08462 0.08696 0.09095 0.09924 0.09982 0.10494 0.11490 0.12878 0.13374 0.14163 0.14205 0.14686 0.15400 0.15433 0.15587 0.16038 0.16144 0.16316 0.16567 0.16699 0.18280 0.18549 0.19047 0.19367 0.19594 0.20469 0.20664 0.21697 0.22744 0.23220 0.23387 0.23892 0.24229 0.25583 0.27430 0.28123 0.28979 0.29691 0.29884 0.30274 0.30766 0.31046 0.31473 0.31560 0.32368 0.32618 0.33320 0.33416 0.34558 0.34747 0.35036 0.35878 0.36114 0.36588 0.36994 0.37450 0.37656 0.38087 0.39497 0.39692 0.39969 0.40241 0.41149 0.41658 0.41716 0.42223 0.43482 0.43766 0.44161 0.44746 0.46204 0.46457 0.47053 0.47592 0.49086 0.50312 0.50492 0.51473 0.51595 0.52382 0.52857 0.55155 0.55238 0.58578 0.59933 0.62171 0.62806 0.65466 0.65591 0.65797 0.66972 0.68547 0.69405 0.70168 0.71607 0.72331 0.72711 0.74515 0.76183 0.76800 0.76909 0.82208 0.85912 0.86035 0.87180 0.89838 0.91560 0.91777 0.92634 0.94221 0.95649 0.96265 0.97483 0.99293 0.99628 1.00177 1.01831 1.03825 1.04796 1.05006 1.05246 1.07423 1.07819 1.09361 1.09831 1.14700 1.15701 1.16537 1.16793 1.17637 1.18203 1.18294 1.18874 1.24445 1.30557 1.34119 1.35164 1.36662 1.40845 1.44579 1.47170 1.53379 1.71815 1.71898 22.30199 22.33248 22.50027 22.52577 22.54676 22.57668 22.57688 22.59526 22.62620 22.64516 22.67211 22.68367 22.68594 22.69361 22.69909 22.70129 22.78140 22.78242 41.52108 41.52125</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="244">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="244">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="244">-18.78931 -18.78924 -9.96409 -9.96403 -9.90742 -9.90726 -9.90612 -9.90607 -9.90482 -9.90472 -9.90259 -9.90256 -9.90052 -9.90027 -9.89455 -9.89448 -9.88950 -9.88949 -9.88856 -9.88847 -0.96595 -0.96586 -0.77500 -0.77481 -0.73017 -0.71142 -0.68688 -0.67597 -0.67587 -0.65767 -0.62309 -0.58329 -0.56112 -0.55753 -0.54150 -0.52439 -0.51430 -0.51376 -0.48967 -0.48960 -0.43523 -0.42984 -0.42466 -0.41547 -0.41085 -0.39277 -0.38952 -0.38149 -0.37454 -0.37437 -0.37043 -0.35832 -0.35418 -0.34956 -0.34588 -0.33226 -0.33046 -0.31811 -0.31676 -0.30355 -0.29870 -0.29371 -0.28965 -0.28809 -0.28028 -0.27991 -0.27694 -0.27469 -0.26405 -0.22502 -0.22495 -0.19001 -0.18786 -0.03718 -0.03707 -0.02247 -0.02063 0.03412 0.03416 0.08311 0.08462 0.08696 0.09095 0.09924 0.09982 0.10494 0.11490 0.12878 0.13374 0.14163 0.14205 0.14686 0.15400 0.15433 0.15587 0.16038 0.16144 0.16316 0.16567 0.16699 0.18280 0.18549 0.19047 0.19367 0.19594 0.20469 0.20664 0.21697 0.22744 0.23220 0.23387 0.23892 0.24229 0.25583 0.27430 0.28123 0.28979 0.29691 0.29884 0.30274 0.30766 0.31046 0.31473 0.31560 0.32368 0.32618 0.33320 0.33416 0.34558 0.34747 0.35036 0.35878 0.36114 0.36588 0.36994 0.37450 0.37656 0.38087 0.39497 0.39692 0.39969 0.40241 0.41149 0.41658 0.41716 0.42223 0.43482 0.43766 0.44161 0.44746 0.46204 0.46457 0.47053 0.47592 0.49086 0.50312 0.50492 0.51473 0.51595 0.52382 0.52857 0.55155 0.55238 0.58578 0.59933 0.62171 0.62806 0.65466 0.65591 0.65797 0.66972 0.68547 0.69405 0.70168 0.71607 0.72331 0.72711 0.74515 0.76183 0.76800 0.76909 0.82208 0.85912 0.86035 0.87180 0.89838 0.91560 0.91777 0.92634 0.94221 0.95649 0.96265 0.97483 0.99293 0.99628 1.00177 1.01831 1.03825 1.04796 1.05006 1.05246 1.07423 1.07819 1.09361 1.09831 1.14700 1.15701 1.16537 1.16793 1.17637 1.18203 1.18294 1.18874 1.24445 1.30557 1.34119 1.35164 1.36662 1.40845 1.44579 1.47170 1.53379 1.71815 1.71898 22.30199 22.33248 22.50027 22.52577 22.54676 22.57668 22.57688 22.59526 22.62620 22.64516 22.67211 22.68367 22.68594 22.69361 22.69909 22.70129 22.78140 22.78242 41.52108 41.52125</array>
                        <matrix cols="244"
                                dataType="xsd:double"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">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="42">-0.437400 -0.437369 -0.368625 -0.369178 -0.386138 -0.387359 -0.572479 -0.571218 0.516874 0.519426 -0.389497 -0.409179 -0.396847 -0.380188 -0.389627 -0.386019 -0.348525 -0.352867 0.276442 0.276776 0.194717 0.193744 0.194469 0.194136 0.210736 0.207729 0.210256 0.209158 0.205915 0.205026 0.205858 0.205372 0.231035 0.231524 0.233429 0.232723 0.215079 0.215317 0.247314 0.247312 0.351078 0.351068</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.96077953e-02 1.23167164e+00 2.13923194e-02</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.553E-9</scalar>
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                         size="3"
                         units="nonsi:debye">-0.0496078 1.2316716 0.0213923</array>
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                        id="a1"
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                     </property>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004926 0.000000507 -0.000011698</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000955 -0.000009029 0.000005643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000432 -0.000010652 -0.000001770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000153 0.000011336 0.000003523</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000648 0.000009622 -0.000007861</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001778 -0.000006115 -0.000009566</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001125 0.000000813 0.000010152</array>
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="-8.41657635"
                        y3="-0.15522613"
                        z3="-0.88190706"/>
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                        y3="-0.02764559"
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                        x3="1.9812983"
                        y3="0.02073938"
                        z3="-0.05138696"/>
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                        id="a6"
                        x3="-1.97798793"
                        y3="0.03378375"
                        z3="0.04444317"/>
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                        id="a7"
                        x3="3.03121496"
                        y3="-0.08228789"
                        z3="-1.19296747"/>
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                        id="a8"
                        x3="-3.02900932"
                        y3="0.13601273"
                        z3="1.18480164"/>
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                        id="a9"
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                        y3="-0.04839826"
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                        x3="5.13128956"
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                        x3="-5.22286096"
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                        z3="0.49080804"/>
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                        y3="-0.90936964"
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                        y3="-1.02083499"
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                        x3="2.85936015"
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                        z3="-1.90439894"/>
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                        id="a31"
                        x3="-2.8480394"
                        y3="-0.69003357"
                        z3="1.9019661"/>
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                        id="a32"
                        x3="-2.85873262"
                        y3="1.07974604"
                        z3="1.73950828"/>
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                        id="a33"
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                        y3="2.1232972"
                        z3="-0.69362834"/>
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                        id="a34"
                        x3="-4.78439015"
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                        z3="0.75605518"/>
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                        id="a35"
                        x3="4.67138319"
                        y3="-2.21268969"
                        z3="-0.5449682"/>
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                        id="a36"
                        x3="-4.50245043"
                        y3="-2.08715729"
                        z3="0.46822829"/>
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                        id="a37"
                        x3="6.94225345"
                        y3="2.18931347"
                        z3="0.226176"/>
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                        id="a38"
                        x3="-7.10981467"
                        y3="2.14856363"
                        z3="-0.15572676"/>
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                        id="a39"
                        x3="7.01035512"
                        y3="-2.14976657"
                        z3="0.38072268"/>
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                        id="a40"
                        x3="-6.84217566"
                        y3="-2.17546253"
                        z3="-0.45085065"/>
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                        id="a41"
                        x3="8.78334513"
                        y3="0.88532546"
                        z3="0.99694551"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.84775255"
                        y3="0.73138945"
                        z3="-0.96327563"/>
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               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22O2/c19-17-11-7-15(8-12-17)5-3-1-2-4-6-16-9-13-18(20)14-10-16/h7-14,19-20H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,11,13,12,14,15,17,16,18,9,10,19,20,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:42OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000090481</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H22O2)]</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="8.42276"
                        y3="-0.02881"
                        z3="0.88325"/>
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                        id="a2"
                        x3="-8.41658"
                        y3="-0.15523"
                        z3="-0.88191"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.52625"
                        y3="-0.02765"
                        z3="-0.56748"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.52328"
                        y3="0.08459"
                        z3="0.56124"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.9813"
                        y3="0.02074"
                        z3="-0.05139"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.97799"
                        y3="0.03378"
                        z3="0.04444"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.03121"
                        y3="-0.08229"
                        z3="-1.19297"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.02901"
                        y3="0.13601"
                        z3="1.1848"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.46401"
                        y3="-0.0484"
                        z3="-0.68218"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.46189"
                        y3="0.08237"
                        z3="0.67524"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.13129"
                        y3="1.18177"
                        z3="-0.45595"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.22286"
                        y3="1.26309"
                        z3="0.49081"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.16139"
                        y3="-1.24641"
                        z3="-0.37251"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.06601"
                        y3="-1.15626"
                        z3="0.32771"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.44411"
                        y3="1.22403"
                        z3="0.06372"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.53805"
                        y3="1.21996"
                        z3="-0.02506"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.47173"
                        y3="-1.22662"
                        z3="0.14658"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.3755"
                        y3="-1.22154"
                        z3="-0.18746"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.11264"
                        y3="0.01367"
                        z3="0.36585"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.11173"
                        y3="-0.02764"
                        z3="-0.36521"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.36553"
                        y3="-0.9743"
                        z3="-1.1249"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.3681"
                        y3="0.79267"
                        z3="-1.29902"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.36353"
                        y3="1.03171"
                        z3="1.11817"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.36456"
                        y3="-0.73523"
                        z3="1.29317"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.1500"
                        y3="-0.80384"
                        z3="0.67064"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.14801"
                        y3="0.96279"
                        z3="0.50954"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.14782"
                        y3="0.85694"
                        z3="-0.67892"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.14185"
                        y3="-0.90937"
                        z3="-0.51541"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.85033"
                        y3="-1.02083"
                        z3="-1.75345"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.85936"
                        y3="0.75017"
                        z3="-1.9044"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.84804"
                        y3="-0.69003"
                        z3="1.90197"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.85873"
                        y3="1.07975"
                        z3="1.73951"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.62074"
                        y3="2.1233"
                        z3="-0.69363"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.78439"
                        y3="2.23291"
                        z3="0.75606"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.67138"
                        y3="-2.21269"
                        z3="-0.54497"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.50245"
                        y3="-2.08716"
                        z3="0.46823"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.94225"
                        y3="2.18931"
                        z3="0.22618"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.10982"
                        y3="2.14856"
                        z3="-0.15573"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.01035"
                        y3="-2.14977"
                        z3="0.38072"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.84218"
                        y3="-2.17546"
                        z3="-0.45085"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.78335"
                        y3="0.88533"
                        z3="0.99695"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.84775"
                        y3="0.73139"
                        z3="-0.96328"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
               </bondArray>
               <formula concise="C 18 H 22 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</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/C18H22O2/c19-17-11-7-15(8-12-17)5-3-1-2-4-6-16-9-13-18(20)14-10-16/h7-14,19-20H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,11,13,12,14,15,17,16,18,9,10,19,20,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:42OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;/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-8521.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=000090481-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000090481</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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="42">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="42">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="42">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">0.000164 0.000052 0.075437 0.026730</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.659866e-05</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">1298.5709189588</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="8.422758"
                                 y3="-0.028813"
                                 z3="0.883245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-8.416576"
                                 y3="-0.155226"
                                 z3="-0.881907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.526248"
                                 y3="-0.027646"
                                 z3="-0.56748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.523283"
                                 y3="0.084587"
                                 z3="0.561241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.981298"
                                 y3="0.020739"
                                 z3="-0.051387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.977988"
                                 y3="0.033784"
                                 z3="0.044443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.031215"
                                 y3="-0.082288"
                                 z3="-1.192967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.029009"
                                 y3="0.136013"
                                 z3="1.184802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.464013"
                                 y3="-0.048398"
                                 z3="-0.682175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.46189"
                                 y3="0.082367"
                                 z3="0.675235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.13129"
                                 y3="1.18177"
                                 z3="-0.45595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.222861"
                                 y3="1.263087"
                                 z3="0.490808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.161395"
                                 y3="-1.246412"
                                 z3="-0.372508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.066012"
                                 y3="-1.156264"
                                 z3="0.327713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.444114"
                                 y3="1.224034"
                                 z3="0.063718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.538053"
                                 y3="1.219964"
                                 z3="-0.025057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.47173"
                                 y3="-1.226622"
                                 z3="0.146582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.375499"
                                 y3="-1.221538"
                                 z3="-0.187462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.112644"
                                 y3="0.013669"
                                 z3="0.36585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.111726"
                                 y3="-0.027639"
                                 z3="-0.365205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.365529"
                                 y3="-0.974299"
                                 z3="-1.124898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.368096"
                                 y3="0.792668"
                                 z3="-1.299019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.363526"
                                 y3="1.03171"
                                 z3="1.118166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.364557"
                                 y3="-0.735232"
                                 z3="1.293167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.150002"
                                 y3="-0.803837"
                                 z3="0.670635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.148012"
                                 y3="0.962789"
                                 z3="0.509538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.147819"
                                 y3="0.85694"
                                 z3="-0.678921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.141848"
                                 y3="-0.90937"
                                 z3="-0.515405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.850325"
                                 y3="-1.020835"
                                 z3="-1.753451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.85936"
                                 y3="0.750165"
                                 z3="-1.904399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.848039"
                                 y3="-0.690034"
                                 z3="1.901966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.858733"
                                 y3="1.079746"
                                 z3="1.739508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.620737"
                                 y3="2.123297"
                                 z3="-0.693628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.78439"
                                 y3="2.232906"
                                 z3="0.756055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.671383"
                                 y3="-2.21269"
                                 z3="-0.544968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.50245"
                                 y3="-2.087157"
                                 z3="0.468228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.942253"
                                 y3="2.189313"
                                 z3="0.226176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.109815"
                                 y3="2.148564"
                                 z3="-0.155727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.010355"
                                 y3="-2.149767"
                                 z3="0.380723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.842176"
                                 y3="-2.175463"
                                 z3="-0.450851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.783345"
                                 y3="0.885325"
                                 z3="0.996946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.847753"
                                 y3="0.731389"
                                 z3="-0.963276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22O2/c19-17-11-7-15(8-12-17)5-3-1-2-4-6-16-9-13-18(20)14-10-16/h7-14,19-20H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,11,13,12,14,15,17,16,18,9,10,19,20,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:42OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 16.932068 0.000000 8.028666 8.949259 0.000000 8.952552 8.027718 1.545355 0.000000 6.509101 10.432474 1.544624 2.579208 0.000000 10.434703 6.507631 2.578647 1.544612 3.960467 0.000000 5.777738 11.452249 2.582456 3.967310 1.554395 5.161082 0.000000 11.456922 5.777714 3.967005 2.582661 5.161843 1.554193 6.513659 0.000000 4.257063 12.882580 3.939490 5.141682 2.562528 6.483371 1.521502 7.724312 0.000000 12.886807 4.256840 5.141786 3.940257 6.484323 2.563207 7.724242 1.521737 9.029474 0.000000 3.754027 13.620340 4.762514 5.849161 3.381437 7.218732 2.559561 8.389050 1.417656 9.722004 0.000000 13.712255 3.754434 5.986503 4.845602 7.330574 3.498518 8.530821 2.562208 9.845375 1.416753 10.397663 0.000000 3.700804 13.631268 4.796665 5.912614 3.438286 7.265228 2.562422 8.450978 1.420378 9.770928 2.429802 10.718007 0.000000 13.547202 3.700208 5.774818 4.714937 7.154972 3.321498 8.308488 2.560071 9.647208 1.421247 10.491211 2.429910 10.251746 0.000000 2.481186 14.954487 6.081632 7.077463 4.623624 8.505814 3.864403 9.601077 2.469056 10.982635 1.412568 11.674855 2.817581 11.756637 0.000000 15.040290 2.480764 7.194102 6.149007 8.603382 4.712329 9.727835 3.866794 11.094413 2.468803 11.677358 1.413402 11.961639 2.817412 12.982471 0.000000 2.404980 14.962197 6.107060 7.128914 4.664663 8.543816 3.865364 9.653948 2.471028 11.024381 2.821378 11.961630 1.409547 11.539378 2.452212 13.238946 0.000000 14.884805 2.405259 7.014549 6.042760 8.449723 4.579052 9.528651 3.863295 10.914029 2.471096 11.758153 2.821699 11.538405 1.408695 13.053214 2.452291 12.851572 0.000000 1.409220 15.580183 6.652325 7.638756 5.148286 9.096334 4.370032 10.175401 2.849115 11.578872 2.442453 12.399248 2.437283 12.234781 1.415344 13.709467 1.413213 13.555880 0.000000 15.584570 1.409217 7.640652 6.654208 9.098566 5.150422 10.176808 4.370112 11.580096 2.848903 12.302941 2.442651 12.333489 2.436981 13.620259 1.414678 13.645870 1.413866 14.243204 0.000000 8.357363 8.823565 1.110269 2.180434 2.180192 2.806361 2.811796 4.253281 4.225029 5.259372 5.273386 6.232696 4.862146 5.625374 6.572265 7.326929 6.242277 6.810387 6.980113 7.575133 0.000000 8.385385 8.845504 1.110440 2.180941 2.180569 2.808007 2.805173 4.259212 4.226633 5.266020 4.852853 5.889276 5.290745 5.997843 6.241885 7.035656 6.589510 7.125213 6.990533 7.582391 1.775527 0.000000 8.853174 8.382167 2.180673 1.110284 2.808579 2.180648 4.255184 2.812741 5.264313 4.230133 5.717811 4.905125 6.159278 5.246467 6.891503 6.282291 7.263936 6.551764 7.582579 6.990051 3.096277 2.536769 0.000000 8.825189 8.360763 2.180876 1.110411 2.807553 2.180334 4.258928 2.805373 5.262015 4.223558 6.077717 5.314149 5.794128 4.817992 7.190846 6.608522 6.949168 6.209684 7.571612 6.983923 2.537167 3.096883 1.775587 0.000000 6.324028 10.699703 2.184486 2.819170 1.108919 4.258407 2.184075 5.288652 2.784857 6.671019 3.754984 7.659218 3.217531 7.232749 4.787484 8.947740 4.373867 8.578751 5.038752 9.351741 2.537191 3.098960 3.144414 2.591382 0.000000 6.363597 10.714317 2.184273 2.812424 1.109003 4.254790 2.184206 5.285933 2.794019 6.670338 3.143257 7.377011 3.839147 7.521010 4.327066 8.706300 4.860020 8.826513 5.056584 9.353549 3.098538 2.543211 2.585150 3.132148 1.773957 0.000000 10.722034 6.353188 2.818784 2.184868 4.259418 1.108911 5.288552 2.183963 6.673528 2.790811 7.289764 3.314982 7.612003 3.685397 8.631778 4.453479 8.906139 4.736547 9.357287 5.051858 3.141536 2.592003 2.538458 3.099059 4.801119 4.458453 0.000000 10.693105 6.330503 2.810496 2.183316 4.252146 1.108972 5.282399 2.184167 6.663819 2.789939 7.568021 3.901881 7.312412 3.053283 8.865977 4.909289 8.644802 4.257792 9.342068 5.049722 2.581208 3.132220 3.098189 2.541657 4.453965 4.791491 1.773873 0.000000 6.244060 11.333663 2.791825 4.238041 2.176489 5.259016 1.108032 6.673694 2.167315 7.783576 3.426044 8.685006 2.701654 8.186451 4.610516 9.805619 4.094759 9.359938 4.871242 10.107231 2.563485 3.107533 4.773674 4.438346 2.532535 3.090166 5.446292 5.144606 0.000000 6.271297 11.358343 2.799242 4.238472 2.176398 5.264135 1.108444 6.677817 2.169434 7.791095 2.728727 8.445259 3.410627 8.451527 4.116855 9.594999 4.600372 9.597818 4.877180 10.119123 3.130590 2.564115 4.427433 4.777497 3.090131 2.525533 5.156068 5.449352 1.777444 0.000000 11.336043 6.248566 4.233525 2.793219 5.257688 2.175154 6.671851 1.108796 7.781747 2.169329 8.528371 3.383168 8.344688 2.759537 9.663691 4.580143 9.498810 4.134148 10.102973 4.874203 4.423769 4.773702 3.122747 2.557413 5.148742 5.443455 3.089404 2.527943 6.778116 7.009778 0.000000 11.368119 6.267902 4.243419 2.798746 5.268273 2.177842 6.681409 1.107847 7.794862 2.167384 8.286791 2.679919 8.613598 3.444559 9.453679 4.082983 9.742396 4.623501 10.121848 4.872789 4.777006 4.441563 2.571854 3.116774 5.456904 5.156937 2.530581 3.091139 7.014738 6.788466 1.777253 0.000000 4.644725 13.236263 4.626803 5.673797 3.435093 6.960890 2.764150 8.123818 2.177373 9.409213 1.097100 9.951848 3.427881 10.277731 2.169551 11.215239 3.918429 11.504839 3.432583 11.932522 5.280899 4.496891 5.414521 6.080436 4.066185 2.984754 6.886017 7.413595 3.760738 2.540454 8.392530 7.934206 0.000000 13.400012 4.645306 5.921547 4.776009 7.163810 3.635715 8.381079 2.768058 9.633577 2.176087 10.044628 1.096887 10.597073 3.427720 11.294975 2.170604 11.791524 3.918550 12.108538 3.432751 6.351835 5.731119 4.595436 5.351005 7.570660 7.052104 3.302112 4.298085 8.670255 8.228211 3.688651 2.450533 9.516828 0.000000 4.569675 13.252975 4.685837 5.786686 3.531060 7.043308 2.765622 8.234352 2.178529 9.495939 3.426631 10.538023 1.097063 9.833335 3.914607 11.734772 2.166061 11.097017 3.427247 11.985342 4.517777 5.302740 6.216306 5.560784 3.133675 4.190829 7.479444 6.936832 2.489418 3.729610 8.052805 8.530042 4.338830 10.529370 0.000000 13.094656 4.568983 5.531915 4.534192 6.837559 3.324288 7.970896 2.761701 9.267007 2.179755 10.215133 3.426899 9.736713 1.097228 11.443552 3.914596 11.012566 2.165072 11.803998 3.427032 5.241538 5.927797 5.223068 4.430619 6.778126 7.316592 3.940551 2.815521 7.754753 8.238689 2.597043 3.787774 10.114859 4.338811 9.230468 0.000000 2.746583 15.576211 6.834465 7.763786 5.421331 9.178782 4.740291 10.225511 3.460365 11.605833 2.181748 12.203193 3.915876 12.466019 1.098316 13.517448 3.449107 13.753818 2.186771 14.240047 7.422071 6.891762 7.450510 7.942349 5.667642 4.956753 9.231675 9.626665 5.564876 4.824988 10.341602 9.979010 2.497966 11.738689 5.012898 12.219984 0.000000 15.718819 2.746345 7.950779 6.939485 9.337391 5.554099 10.435184 4.743454 11.792255 3.459939 12.282894 2.182355 12.734027 3.915703 13.587196 1.098310 13.997915 3.449321 14.391253 2.186263 8.159187 7.685358 6.955759 7.477572 9.754166 9.357136 5.153972 5.844743 10.573656 10.217525 5.518557 4.775561 11.742905 2.499212 12.568559 5.012884 14.057316 0.000000 2.597279 15.606493 6.888115 7.860065 5.494473 9.255879 4.752318 10.327641 3.468337 11.691089 3.915360 12.700837 2.191360 12.117281 3.435645 13.967072 1.094137 13.430023 2.165904 14.300105 6.913923 7.456478 8.064722 7.564575 5.051595 5.774684 9.697179 9.279248 4.809889 5.555371 10.081316 10.472581 5.012343 12.588277 2.516278 11.513308 4.342365 14.769652 0.000000 15.472754 2.597287 7.675962 6.786793 9.101460 5.365297 10.120077 4.749582 11.506860 3.468664 12.435229 3.915677 12.039726 2.190819 13.723952 3.435508 13.361037 1.094136 14.149074 2.166366 7.338130 7.843291 7.397343 6.861152 9.165062 9.570499 5.593252 4.868289 9.847564 10.236792 4.867790 5.591232 12.244862 5.012467 11.514004 2.515317 14.474810 4.342342 13.877492 0.000000 0.989242 17.333497 8.453437 9.351168 6.936451 10.836912 6.230489 11.837587 4.727358 13.273451 3.941610 14.020438 4.420207 14.015015 2.541189 15.359092 3.244534 15.350317 1.987287 15.979432 8.878066 8.723328 9.148845 9.295056 6.852809 6.653661 11.058919 11.174434 6.811671 6.597702 11.772422 11.667355 4.660249 13.636621 5.374330 13.624520 2.384133 15.984898 3.568614 15.988166 0.000000 17.385572 0.989253 9.413006 8.487597 10.890588 6.978239 11.909018 6.231091 13.337548 4.726705 13.995494 3.941688 14.160400 4.419440 15.334230 2.540408 15.483932 3.244665 16.031718 1.986857 9.371236 9.222166 8.740978 8.899839 11.223956 11.096377 6.707141 6.918225 11.854944 11.744895 6.799016 6.579875 13.542907 4.660641 13.842313 5.373552 15.901718 2.383474 16.173651 3.568572 17.740400 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H22O2</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="8.427752"
                                 y3="-0.087323"
                                 z3="-0.824651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-8.422681"
                                 y3="0.294703"
                                 z3="0.791481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.521771"
                                 y3="0.116387"
                                 z3="0.558623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.52044"
                                 y3="-0.146732"
                                 z3="-0.551642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.980127"
                                 y3="-0.003026"
                                 z3="0.063848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.978451"
                                 y3="-0.024829"
                                 z3="-0.056495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.02262"
                                 y3="0.252715"
                                 z3="1.188104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.022055"
                                 y3="-0.279612"
                                 z3="-1.179656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.458718"
                                 y3="0.148405"
                                 z3="0.696464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.458189"
                                 y3="-0.155895"
                                 z3="-0.691909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.125075"
                                 y3="-1.101767"
                                 z3="0.643663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.222683"
                                 y3="-1.299923"
                                 z3="-0.35436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.160492"
                                 y3="1.292656"
                                 z3="0.232054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.062183"
                                 y3="1.11904"
                                 z3="-0.519647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.441244"
                                 y3="-1.215452"
                                 z3="0.143542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.541193"
                                 y3="-1.1859"
                                 z3="0.141861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.474213"
                                 y3="1.201318"
                                 z3="-0.270558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.374941"
                                 y3="1.25491"
                                 z3="-0.027073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.114141"
                                 y3="-0.057913"
                                 z3="-0.315275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.114673"
                                 y3="0.096893"
                                 z3="0.305809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.359199"
                                 y3="1.130033"
                                 z3="0.981459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.357145"
                                 y3="-0.597021"
                                 z3="1.393503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.358835"
                                 y3="-1.160776"
                                 z3="-0.973932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.355239"
                                 y3="0.566132"
                                 z3="-1.386834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.15525"
                                 y3="0.715884"
                                 z3="-0.762108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.148726"
                                 y3="-1.012593"
                                 z3="-0.363045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.154707"
                                 y3="-0.742148"
                                 z3="0.770591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.144187"
                                 y3="0.985683"
                                 z3="0.369201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.839842"
                                 y3="1.258766"
                                 z3="1.614938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.844402"
                                 y3="-0.475431"
                                 z3="2.004614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.834696"
                                 y3="0.4414"
                                 z3="-2.000915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.849939"
                                 y3="-1.290007"
                                 z3="-1.600135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.611107"
                                 y3="-2.001851"
                                 z3="1.003265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.784357"
                                 y3="-2.297202"
                                 z3="-0.482683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.671237"
                                 y3="2.273902"
                                 z3="0.268575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.495875"
                                 y3="2.021705"
                                 z3="-0.78118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.938561"
                                 y3="-2.19436"
                                 z3="0.116851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.115631"
                                 y3="-2.087619"
                                 z3="0.393272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.016193"
                                 y3="2.083641"
                                 z3="-0.623971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.841491"
                                 y3="2.236219"
                                 z3="0.10137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.787296"
                                 y3="-1.00881"
                                 z3="-0.810912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.856127"
                                 y3="-0.572249"
                                 z3="0.989321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22O2/c19-17-11-7-15(8-12-17)5-3-1-2-4-6-16-9-13-18(20)14-10-16/h7-14,19-20H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,11,13,12,14,15,17,16,18,9,10,19,20,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:42OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6501547 0.0619483 0.0613350</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= 13530 NPrTT= 68382 LenC2= 9999 LenP2D= 31404.</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= 244 RedAO= T EigKep= 7.48D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 225 225 225 225 225 MxSgAt= 42 MxSgA2= 42.</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">-848.040790834001</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.165500888055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124710054054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.405339290102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.239838402047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.416018826424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010679536323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.428976656982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012957830558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.429940536136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000963879153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.429966639543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026103407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.429973354027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006714484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.430237897850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000264543824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.430239540567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001642717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.430238853364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000687203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.430239807789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000954426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.430239814460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.430239814590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.430239814685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.430239814629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000055</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">-848.430239815</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.439717447725e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.571512321848e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.580539418302e+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">IVT=      200578 IEndB=      200578 NGot=   402653184 MDV=   402529027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529027 LenY=   402469050</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">Fock matrices will be formed incrementally for  20 cycles.</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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652516 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 620000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.39D+02 1.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.47D+02 2.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 4.63D-01 5.09D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.36D-04 9.58D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 2.15D-08 1.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 2.28D-12 1.39D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.40D-15 3.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 577 with 129 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 201.81 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">292.942 -4.758 188.017 -37.108 -5.699 124.473</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">443.335 -11.561 396.409 -93.416 -18.684 211.763</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">PT3433.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T20:02:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.78931 -18.78924 -9.96409 -9.96403 -9.90742 -9.90726 -9.90612 -9.90607 -9.90481 -9.90472 -9.90260 -9.90256 -9.90052 -9.90027 -9.89455 -9.89448 -9.88951 -9.88950 -9.88856 -9.88848 -0.96595 -0.96586 -0.77500 -0.77480 -0.73017 -0.71142 -0.68689 -0.67597 -0.67588 -0.65768 -0.62309 -0.58330 -0.56112 -0.55753 -0.54150 -0.52439 -0.51430 -0.51376 -0.48966 -0.48960 -0.43524 -0.42984 -0.42466 -0.41547 -0.41085 -0.39277 -0.38952 -0.38150 -0.37455 -0.37437 -0.37044 -0.35832 -0.35418 -0.34956 -0.34588 -0.33226 -0.33046 -0.31811 -0.31676 -0.30355 -0.29870 -0.29371 -0.28965 -0.28809 -0.28028 -0.27991 -0.27694 -0.27469 -0.26405 -0.22502 -0.22496 -0.19001 -0.18786</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.03718 -0.03707 -0.02248 -0.02063 0.03412 0.03416 0.08310 0.08462 0.08696 0.09095 0.09924 0.09982 0.10493 0.11490 0.12877 0.13374 0.14162 0.14205 0.14686 0.15400 0.15433 0.15587 0.16038 0.16144 0.16316 0.16566 0.16699 0.18279 0.18549 0.19047 0.19366 0.19594 0.20468 0.20664 0.21697 0.22743 0.23220 0.23385 0.23893 0.24228 0.25583 0.27428 0.28122 0.28978 0.29689 0.29885 0.30274 0.30766 0.31045 0.31472 0.31558 0.32367 0.32617 0.33319 0.33416 0.34558 0.34745 0.35036 0.35878 0.36114 0.36588 0.36993 0.37453 0.37657 0.38086 0.39500 0.39691 0.39970 0.40241 0.41150 0.41668 0.41716 0.42224 0.43482 0.43766 0.44160 0.44747 0.46205 0.46457 0.47054 0.47593 0.49086 0.50313 0.50493 0.51475 0.51595 0.52383 0.52856 0.55155 0.55238 0.58578 0.59932 0.62172 0.62807 0.65470 0.65586 0.65795 0.66975 0.68546 0.69405 0.70168 0.71608 0.72331 0.72712 0.74516 0.76182 0.76800 0.76907 0.82204 0.85910 0.86034 0.87180 0.89837 0.91559 0.91777 0.92633 0.94220 0.95649 0.96265 0.97483 0.99294 0.99627 1.00176 1.01831 1.03826 1.04795 1.05006 1.05243 1.07422 1.07818 1.09361 1.09830 1.14699 1.15700 1.16537 1.16791 1.17636 1.18202 1.18294 1.18873 1.24446 1.30557 1.34118 1.35163 1.36661 1.40844 1.44579 1.47171 1.53379 1.71817 1.71900 22.30199 22.33248 22.50026 22.52577 22.54675 22.57668 22.57688 22.59525 22.62620 22.64516 22.67211 22.68366 22.68593 22.69360 22.69910 22.70129 22.78140 22.78242 41.52108 41.52125</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">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="42">-0.437392 -0.437385 -0.368625 -0.369166 -0.386147 -0.387333 -0.572604 -0.571366 0.516910 0.519605 -0.389467 -0.409344 -0.396870 -0.380245 -0.389607 -0.386008 -0.348491 -0.352893 0.276395 0.276788 0.194724 0.193746 0.194472 0.194135 0.210746 0.207733 0.210250 0.209165 0.205954 0.205060 0.205889 0.205408 0.231030 0.231559 0.233425 0.232768 0.215076 0.215309 0.247307 0.247340 0.351080 0.351070</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">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="20">-0.086311 -0.086314 0.019844 0.019441 0.032332 0.032081 -0.161591 -0.160069 0.516910 0.519605 -0.158437 -0.177785 -0.163446 -0.147476 -0.174531 -0.170699 -0.101183 -0.105553 0.276395 0.276788</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">-5.17654715e-02 -1.22322299e+00 1.45549068e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.92942185e+02 -4.75813349e+00 1.88017139e+02 -3.71083686e+01 -5.69875901e+00 1.24472932e+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">-4.6981 -0.0010 -0.0001 0.0004 3.5472 6.0742 9.7479 13.2711 23.4404</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">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="120">8.5103 13.0779 23.0923 23.5952 46.9624 63.5375 79.1136 104.7202 129.2844 136.7583 138.5400 194.9973 212.8314 297.6189 300.0837 319.9498 344.5308 347.0534 348.9038 398.5142 402.8288 404.8698 410.9905 411.3996 439.2508 485.7790 503.6317 542.2121 550.7012 636.3976 636.4770 717.1983 718.2084 725.3331 741.5827 752.1458 759.9849 780.8787 805.9725 806.7488 823.1235 824.9641 836.9321 838.7566 861.2678 928.9501 930.8201 957.8569 958.2403 960.5688 994.5029 1002.0359 1004.3608 1008.0983 1057.2914 1058.5334 1070.8297 1076.0734 1078.4217 1114.9786 1121.5339 1142.1381 1142.6961 1178.2960 1178.7270 1211.3564 1213.6330 1215.2698 1216.0580 1244.6771 1244.8515 1257.4360 1263.9846 1277.7927 1288.6750 1291.3881 1305.3924 1320.1804 1320.9496 1332.6786 1346.9535 1353.7106 1390.5039 1390.5425 1425.4766 1425.6782 1462.2230 1463.4128 1467.1523 1474.3277 1483.6922 1488.8767 1504.2042 1504.6305 1597.7976 1598.2986 1626.9248 1627.2028 2950.1328 2954.8343 2966.2406 2967.2568 2975.3384 2977.1912 2986.7229 3001.7670 3013.2234 3023.1760 3042.4839 3049.2478 3106.5611 3108.0980 3121.6346 3122.6305 3132.7472 3135.0636 3167.8201 3168.1844 3581.9891 3582.2377</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">4.6932 3.9033 4.5144 4.2853 6.3508 2.9845 1.7871 5.3544 2.2490 5.2253 2.0420 4.4862 4.8860 2.8245 2.8149 4.4401 1.1415 1.1483 4.3448 3.7797 3.1887 3.2745 2.9421 3.0386 4.0599 4.2071 3.4816 3.1595 2.6977 6.7508 6.7619 3.6632 3.7540 1.0658 1.1088 4.1872 4.1271 1.2098 1.4418 1.4348 3.1585 2.4379 1.8778 2.1295 1.3174 1.3943 1.3715 1.3536 1.3612 1.3398 4.5542 3.5688 2.8235 3.2330 1.9794 2.0060 4.4142 1.3325 2.1970 1.3351 1.2168 1.3644 1.3563 1.1119 1.1106 1.5439 1.2817 2.0434 2.1610 2.9158 2.9121 1.3350 1.3838 1.1136 1.1226 1.1071 1.3972 1.2543 1.2588 1.4325 1.4912 1.6430 6.0093 6.0705 2.7983 2.8043 1.0789 1.0720 1.0847 1.1017 1.1029 1.1015 2.7630 2.7765 6.4311 6.4304 6.4643 6.4747 1.0590 1.0591 1.0594 1.0590 1.0598 1.0592 1.0975 1.0997 1.1013 1.1036 1.1050 1.1046 1.0872 1.0874 1.0898 1.0899 1.0961 1.0961 1.0952 1.0951 1.0660 1.0660</array>
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                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22O2/c19-17-11-7-15(8-12-17)5-3-1-2-4-6-16-9-13-18(20)14-10-16/h7-14,19-20H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,5,6,7,8,11,13,12,14,15,17,16,18,9,10,19,20,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:42OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
