<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220291</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.86481"
                        y3="0.98932"
                        z3="-0.53034"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.86486"
                        y3="0.98936"
                        z3="0.53036"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.88753"
                        y3="-0.03562"
                        z3="0.27058"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.88758"
                        y3="-0.0356"
                        z3="-0.27055"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.73357"
                        y3="1.05732"
                        z3="-0.08704"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.73361"
                        y3="1.05732"
                        z3="0.08705"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.71391"
                        y3="-1.16864"
                        z3="0.8048"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.71397"
                        y3="-1.16863"
                        z3="-0.80476"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.50017"
                        y3="-0.00901"
                        z3="0.41953"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.50022"
                        y3="-0.00901"
                        z3="-0.4195"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.61132"
                        y3="-2.40772"
                        z3="-0.09996"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.61124"
                        y3="-2.40777"
                        z3="0.0999"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.4926"
                        y3="1.04787"
                        z3="-0.4084"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.49264"
                        y3="1.0479"
                        z3="0.40841"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.36392"
                        y3="2.1156"
                        z3="-0.75493"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.36396"
                        y3="2.11562"
                        z3="0.75493"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.75151"
                        y3="2.11858"
                        z3="-0.92064"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.75154"
                        y3="2.11861"
                        z3="0.92064"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.43329"
                        y3="-3.57166"
                        z3="0.44648"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.43321"
                        y3="-3.5717"
                        z3="-0.44654"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.77832"
                        y3="-0.85637"
                        z3="0.88894"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.39529"
                        y3="-1.42012"
                        z3="1.83613"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.7784"
                        y3="-0.85639"
                        z3="-0.88877"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.39544"
                        y3="-1.42002"
                        z3="-1.83614"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.00045"
                        y3="-0.82564"
                        z3="0.94262"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.00051"
                        y3="-0.82565"
                        z3="-0.94258"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.55143"
                        y3="-2.70985"
                        z3="-0.20621"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.95674"
                        y3="-2.14724"
                        z3="-1.1205"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.55132"
                        y3="-2.70986"
                        z3="0.20604"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.95657"
                        y3="-2.14737"
                        z3="1.1205"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.77101"
                        y3="2.93852"
                        z3="-1.15313"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.77104"
                        y3="2.93854"
                        z3="1.15313"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.2399"
                        y3="2.93698"
                        z3="-1.43953"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.23993"
                        y3="2.93702"
                        z3="1.43952"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.49534"
                        y3="-3.3119"
                        z3="0.52769"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.09348"
                        y3="-3.87608"
                        z3="1.44274"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.3604"
                        y3="-4.44798"
                        z3="-0.20746"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.49528"
                        y3="-3.31197"
                        z3="-0.52762"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.09348"
                        y3="-3.87603"
                        z3="-1.44285"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.36022"
                        y3="-4.44807"
                        z3="0.20733"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.22272"
                        y3="1.77721"
                        z3="-1.00581"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.22276"
                        y3="1.77726"
                        z3="1.00582"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <formula concise="C18H22O2"/>
               <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/c1-3-5-15-11-13(7-9-17(15)19)14-8-10-18(20)16(12-14)6-4-2/h7-12,19-20H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,12,7,8,15,16,17,18,9,10,5,6,3,4,13,14,1,2/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:42OOC3C3C3C3CCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s3s5;s4s6;s7;s8;s1s3;s2s4;s5;s6;s13s15;s14s16;s11;s12;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;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-13710.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=000220291.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000220291</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 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 14 15 15 16 16 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">13 41 14 42 7 9 13 8 10 14 6 9 15 10 16 11 21 22 12 23 24 25 26 19 27 28 20 29 30 17 18 17 31 18 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.3789 0.9874 1.3789 0.9874 1.5007 1.3956 1.4146 1.5007 1.3956 1.4146 1.4775 1.4076 1.4012 1.4076 1.4012 1.5377 1.1125 1.1083 1.5377 1.1125 1.1083 1.091 1.091 1.5261 1.1072 1.1085 1.5261 1.1072 1.1085 1.3993 1.3993 1.3974 1.0896 1.3974 1.0896 1.0852 1.0852 1.0964 1.0957 1.0959 1.0964 1.0957 1.0959</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">13 14 7 7 9 8 8 10 6 6 9 5 5 10 3 3 3 11 11 21 4 4 4 12 12 23 3 3 5 4 4 6 7 7 7 19 19 27 8 8 8 20 20 29 1 1 3 2 2 4 5 5 17 6 6 18 13 13 15 14 14 16 11 11 11 35 35 36 12 12 12 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">41 42 9 13 13 10 14 14 9 15 15 10 16 16 11 21 22 21 22 22 12 23 24 23 24 24 5 25 25 6 26 26 19 27 28 27 28 28 20 29 30 29 30 30 3 17 17 4 18 18 17 31 31 18 32 32 15 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">111.681 111.6809 121.5891 120.9048 117.5059 121.5891 120.9049 117.5059 119.8955 120.1914 119.9131 119.8955 120.1915 119.9131 111.235 109.9912 110.1365 109.5443 110.2121 105.5678 111.2354 109.9913 110.136 109.5443 110.2122 105.5677 121.1604 119.4887 119.35 121.1604 119.4887 119.35 111.5904 109.89 109.3643 109.9885 109.9411 105.9065 111.5904 109.8902 109.3642 109.9885 109.9411 105.9064 115.8234 121.8149 122.361 115.8234 121.8149 122.361 120.3194 119.9865 119.6931 120.3194 119.9865 119.6931 118.7402 120.915 120.3446 118.7402 120.915 120.3447 111.5656 111.7404 111.125 107.3913 107.3434 107.4437 111.5656 111.7404 111.125 107.3914 107.3434 107.4437</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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">41 41 42 42 9 9 9 13 13 13 7 7 13 13 7 7 9 9 10 10 10 14 14 14 8 8 14 14 8 8 10 10 9 9 15 15 6 6 15 15 6 6 9 9 5 5 16 16 5 5 10 10 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 1 1 3 3 2 2 4 4 5 5 31 31 6 6 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">13 13 14 14 7 7 7 7 7 7 9 9 9 9 13 13 13 13 8 8 8 8 8 8 10 10 10 10 14 14 14 14 6 6 6 6 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">3 17 4 18 11 21 22 11 21 22 5 25 5 25 1 17 1 17 12 23 24 12 23 24 6 26 6 26 2 18 2 18 10 16 10 16 3 25 3 25 17 31 17 31 4 26 4 26 18 32 18 32 19 27 28 19 27 28 19 27 28 20 29 30 20 29 30 20 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 15 33 15 33 16 34 16 34 13 33 13 33 14 34 14 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-179.5125 0.173 -179.5129 0.1725 77.0533 -161.3941 -45.445 -102.808 18.7445 134.6936 -179.8978 0.458 -0.032 -179.6762 -0.4257 179.8907 179.7075 0.0239 77.0454 -161.4018 -45.453 -102.8161 18.7367 134.6855 -179.898 0.4579 -0.0319 -179.6761 -0.4255 179.891 179.7075 0.024 -58.1873 121.8093 121.8093 -58.194 -179.9683 -0.3236 0.035 179.6797 179.9747 -0.3878 -0.0286 179.6088 -179.9683 -0.3237 0.035 179.6796 179.9747 -0.3879 -0.0287 179.6088 -179.1967 -56.9124 58.942 58.9905 -178.7252 -62.8708 -56.742 65.5423 -178.6033 -179.1963 -56.9119 58.9425 58.9905 -178.725 -62.8706 -56.7419 65.5425 -178.6031 -59.846 60.3932 -179.6038 177.9263 -61.8344 58.1685 61.6817 -178.0791 -58.0761 -59.8461 60.3932 -179.6039 177.926 -61.8347 58.1682 61.6815 -178.0792 -58.0763 -179.6831 0.4587 -0.0183 -179.8765 -179.6831 0.4588 -0.0184 -179.8765 0.0203 179.8793 -179.6183 0.2407 0.0204 179.8793 -179.6182 0.2407</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">231</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= 11574 LenP2D= 36322.</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= 5.04D-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 11 out of a maximum of 231</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">0.00198 0.00268 0.00270 0.00406 0.00421 0.00666 0.00757 0.01497 0.01530 0.01726 0.01755 0.01968 0.01971 0.01978 0.01986 0.02004 0.02041 0.02051 0.02076 0.02078 0.02088 0.02097 0.02111 0.02111 0.02111 0.02133 0.02530 0.03572 0.03578 0.04091 0.04184 0.04838 0.04856 0.05451 0.05457 0.05513 0.05526 0.05553 0.05558 0.07963 0.08234 0.09125 0.09375 0.12131 0.12140 0.12863 0.12999 0.14572 0.15937 0.15990 0.15992 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16047 0.16074 0.16880 0.19855 0.21909 0.21982 0.22126 0.22371 0.22541 0.23473 0.23997 0.24324 0.24600 0.24999 0.25000 0.25000 0.25126 0.25278 0.25906 0.28726 0.28865 0.29787 0.29865 0.32304 0.32306 0.32341 0.32693 0.32764 0.32778 0.32783 0.32895 0.32904 0.33064 0.34087 0.34117 0.34145 0.34157 0.34174 0.34381 0.34700 0.34782 0.34855 0.35070 0.35379 0.35931 0.37859 0.40951 0.41518 0.41989 0.42567 0.43980 0.44307 0.44893 0.45013 0.45493 0.45730 0.46223 0.46777 0.49310 0.49681 0.49976 0.50225</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.93801967D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00096213 0.00000043</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000017 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="221">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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="221">2.66886 1.86926 2.66886 1.86926 2.86855 2.66846 2.68680 2.86855 2.66846 2.68680 2.81503 2.68946 2.68364 2.68946 2.68364 2.93905 2.09192 2.09287 2.93905 2.09192 2.09287 2.07272 2.07272 2.91593 2.09379 2.08999 2.91593 2.09379 2.09000 2.67027 2.67027 2.66331 2.06994 2.66331 2.06994 2.07567 2.07567 2.09078 2.09155 2.08924 2.09078 2.09155 2.08924 1.92872 1.92872 2.12559 2.10701 2.05056 2.12559 2.10701 2.05056 2.11644 2.11512 2.05162 2.11644 2.11512 2.05162 1.97097 1.91575 1.91149 1.88599 1.90217 1.87488 1.97097 1.91575 1.91149 1.88599 1.90217 1.87488 2.14730 2.05646 2.07893 2.14730 2.05646 2.07893 1.95753 1.90471 1.89632 1.91905 1.91786 1.86594 1.95753 1.90471 1.89632 1.91905 1.91786 1.86594 2.03876 2.13187 2.11254 2.03876 2.13187 2.11254 2.11000 2.09262 2.08003 2.11000 2.09262 2.08003 2.09431 2.09759 2.09121 2.09431 2.09759 2.09121 1.93621 1.94104 1.94235 1.87931 1.88123 1.88099 1.93621 1.94104 1.94235 1.87931 1.88123 1.88099 -3.09944 0.03832 -3.09944 0.03832 1.78208 -2.39553 -0.34115 -1.35329 0.75229 2.80667 -3.12903 0.04660 0.00653 -3.10102 -0.01131 3.13406 3.13624 -0.00157 1.78206 -2.39554 -0.34116 -1.35331 0.75228 2.80666 -3.12903 0.04660 0.00653 -3.10102 -0.01131 3.13406 3.13624 -0.00157 -0.57879 2.56425 2.56425 -0.57590 3.13681 -0.03925 -0.00618 3.10095 3.14102 -0.03562 0.00082 3.10737 3.13681 -0.03925 -0.00618 3.10095 3.14103 -0.03561 0.00082 3.10737 3.13628 -1.01599 1.01267 1.01381 -3.13846 -1.10980 -1.01843 1.11248 3.14115 3.13628 -1.01599 1.01267 1.01381 -3.13846 -1.10980 -1.01843 1.11248 3.14115 -1.04959 1.04163 3.13909 3.11088 -1.08109 1.01637 1.06164 -3.13033 -1.03286 -1.04958 1.04163 3.13909 3.11088 -1.08109 1.01637 1.06165 -3.13033 -1.03286 -3.14109 0.01385 -0.00349 -3.13173 -3.14109 0.01385 -0.00349 -3.13173 0.00385 3.13214 -3.10294 0.02535 0.00385 3.13214 -3.10294 0.02535</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="221">2.66887 1.86925 2.66887 1.86925 2.86851 2.66848 2.68676 2.86851 2.66848 2.68676 2.81502 2.68944 2.68364 2.68944 2.68364 2.93898 2.09194 2.09288 2.93898 2.09194 2.09288 2.07272 2.07272 2.91594 2.09380 2.09001 2.91594 2.09380 2.09001 2.67029 2.67029 2.66333 2.06995 2.66333 2.06995 2.07566 2.07566 2.09078 2.09154 2.08923 2.09078 2.09154 2.08923 1.92873 1.92873 2.12562 2.10698 2.05057 2.12562 2.10698 2.05057 2.11645 2.11512 2.05161 2.11645 2.11512 2.05161 1.97097 1.91579 1.91148 1.88596 1.90223 1.87483 1.97097 1.91579 1.91148 1.88596 1.90223 1.87483 2.14731 2.05640 2.07899 2.14731 2.05640 2.07899 1.95752 1.90476 1.89634 1.91905 1.91785 1.86589 1.95752 1.90476 1.89634 1.91905 1.91785 1.86589 2.03871 2.13192 2.11255 2.03871 2.13192 2.11255 2.11002 2.09262 2.08002 2.11002 2.09262 2.08002 2.09429 2.09760 2.09122 2.09429 2.09760 2.09122 1.93620 1.94100 1.94238 1.87932 1.88124 1.88100 1.93620 1.94100 1.94238 1.87932 1.88124 1.88100 -3.09933 0.03830 -3.09934 0.03830 1.78235 -2.39528 -0.34095 -1.35292 0.75264 2.80697 -3.12905 0.04655 0.00642 -3.10117 -0.01126 3.13424 3.13639 -0.00129 1.78233 -2.39529 -0.34096 -1.35293 0.75263 2.80696 -3.12905 0.04655 0.00641 -3.10117 -0.01126 3.13424 3.13639 -0.00129 -0.57989 2.56335 2.56335 -0.57660 3.13683 -0.03919 -0.00634 3.10082 3.14112 -0.03556 0.00111 3.10762 3.13683 -0.03919 -0.00635 3.10082 3.14112 -0.03556 0.00112 3.10762 3.13628 -1.01596 1.01270 1.01380 -3.13845 -1.10979 -1.01840 1.11254 3.14119 3.13628 -1.01596 1.01269 1.01380 -3.13845 -1.10979 -1.01840 1.11254 3.14119 -1.04967 1.04152 3.13898 3.11073 -1.08126 1.01620 1.06156 -3.13043 -1.03297 -1.04967 1.04152 3.13898 3.11073 -1.08126 1.01620 1.06156 -3.13042 -1.03297 -3.14111 0.01379 -0.00365 -3.13193 -3.14112 0.01379 -0.00365 -3.13193 0.00372 3.13205 -3.10304 0.02529 0.00372 3.13205 -3.10304 0.02530</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000026 0.000006 0.004088 0.000962</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">-3.873258e-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 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 14 15 15 16 16 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">13 41 14 42 7 9 13 8 10 14 6 9 15 10 16 11 21 22 12 23 24 25 26 19 27 28 20 29 30 17 18 17 31 18 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4123 0.9892 1.4123 0.9892 1.518 1.4121 1.4218 1.518 1.4121 1.4218 1.4896 1.4232 1.4201 1.4232 1.4201 1.5553 1.107 1.1075 1.5553 1.107 1.1075 1.0968 1.0968 1.543 1.108 1.106 1.543 1.108 1.106 1.413 1.413 1.4094 1.0954 1.4094 1.0954 1.0984 1.0984 1.1064 1.1068 1.1056 1.1064 1.1068 1.1056</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">13 14 7 7 9 8 8 10 6 6 9 5 5 10 3 3 3 11 11 21 4 4 4 12 12 23 3 3 5 4 4 6 7 7 7 19 19 27 8 8 8 20 20 29 1 1 3 2 2 4 5 5 17 6 6 18 13 13 15 14 14 16 11 11 11 35 35 36 12 12 12 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">41 42 9 13 13 10 14 14 9 15 15 10 16 16 11 21 22 21 22 22 12 23 24 23 24 24 5 25 25 6 26 26 19 27 28 27 28 28 20 29 30 29 30 30 3 17 17 4 18 18 17 31 31 18 32 32 15 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">110.5073 110.5073 121.7875 120.7229 117.4887 121.7875 120.7229 117.4887 121.263 121.1877 117.5492 121.2631 121.1877 117.5492 112.9281 109.7645 109.5205 108.0594 108.9864 107.4229 112.928 109.7645 109.5205 108.0594 108.9864 107.4229 123.0313 117.8266 119.1139 123.0313 117.8266 119.1139 112.1582 109.1318 108.6513 109.9535 109.8855 106.9104 112.1582 109.1318 108.6513 109.9535 109.8855 106.9104 116.8124 122.1473 121.0399 116.8124 122.1473 121.0399 120.8944 119.8985 119.1772 120.8944 119.8985 119.1772 119.9952 120.183 119.8175 119.9952 120.183 119.8175 110.9368 111.2137 111.2884 107.6764 107.7865 107.773 110.9368 111.2137 111.2884 107.6764 107.7865 107.7731</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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">41 41 42 42 9 9 9 13 13 13 7 7 13 13 7 7 9 9 10 10 10 14 14 14 8 8 14 14 8 8 10 10 9 9 15 15 6 6 15 15 6 6 9 9 5 5 16 16 5 5 10 10 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 1 1 3 3 2 2 4 4 5 5 31 31 6 6 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">13 13 14 14 7 7 7 7 7 7 9 9 9 9 13 13 13 13 8 8 8 8 8 8 10 10 10 10 14 14 14 14 6 6 6 6 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">3 17 4 18 11 21 22 11 21 22 5 25 5 25 1 17 1 17 12 23 24 12 23 24 6 26 6 26 2 18 2 18 10 16 10 16 3 25 3 25 17 31 17 31 4 26 4 26 18 32 18 32 19 27 28 19 27 28 19 27 28 20 29 30 20 29 30 20 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 15 33 15 33 16 34 16 34 13 33 13 33 14 34 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">-177.5849 2.1958 -177.585 2.1957 102.1055 -137.2535 -19.5462 -77.5378 43.1031 160.8104 -179.2804 2.6701 0.374 -177.6755 -0.6483 179.5684 179.6935 -0.0898 102.1046 -137.2545 -19.5471 -77.5387 43.1023 160.8096 -179.2803 2.6702 0.374 -177.6755 -0.6483 179.5684 179.6936 -0.0898 -33.162 146.9206 146.9207 -32.9966 179.7258 -2.2486 -0.354 177.6716 179.9674 -2.0407 0.0472 178.0391 179.7257 -2.2487 -0.3541 177.6716 179.9676 -2.0406 0.0472 178.0391 179.6955 -58.2121 58.0218 58.087 -179.8206 -63.5866 -58.3519 63.7405 179.9744 179.6955 -58.2121 58.0218 58.087 -179.8206 -63.5866 -58.3519 63.7405 179.9744 -60.1368 59.6808 179.8568 178.2402 -61.9422 58.2337 60.8278 -179.3546 -59.1786 -60.1367 59.6809 179.8569 178.2402 -61.9421 58.2338 60.8279 -179.3545 -59.1785 -179.9712 0.7937 -0.1997 -179.4347 -179.9713 0.7936 -0.1997 -179.4348 0.2207 179.4586 -177.7855 1.4524 0.2207 179.4586 -177.7854</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.864813"
                                 y3="0.989317"
                                 z3="-0.530344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.864858"
                                 y3="0.989358"
                                 z3="0.530363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.887528"
                                 y3="-0.035619"
                                 z3="0.270579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.88758"
                                 y3="-0.035603"
                                 z3="-0.270547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.733568"
                                 y3="1.057317"
                                 z3="-0.087036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.733612"
                                 y3="1.057324"
                                 z3="0.087053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.713912"
                                 y3="-1.168644"
                                 z3="0.804804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.713972"
                                 y3="-1.168628"
                                 z3="-0.80476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.500169"
                                 y3="-0.009014"
                                 z3="0.41953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.500221"
                                 y3="-0.009009"
                                 z3="-0.419499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.611323"
                                 y3="-2.407723"
                                 z3="-0.099955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.611241"
                                 y3="-2.407766"
                                 z3="0.0999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.492596"
                                 y3="1.047866"
                                 z3="-0.408395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.49264"
                                 y3="1.047896"
                                 z3="0.408413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.36392"
                                 y3="2.115596"
                                 z3="-0.754931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.363957"
                                 y3="2.115616"
                                 z3="0.754934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.751507"
                                 y3="2.118577"
                                 z3="-0.920636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.751544"
                                 y3="2.118609"
                                 z3="0.920638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.433292"
                                 y3="-3.571658"
                                 z3="0.446483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.433214"
                                 y3="-3.571697"
                                 z3="-0.446541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.778323"
                                 y3="-0.856369"
                                 z3="0.888942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.395289"
                                 y3="-1.420123"
                                 z3="1.836129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.778404"
                                 y3="-0.856393"
                                 z3="-0.888771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.395441"
                                 y3="-1.420019"
                                 z3="-1.836136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.00045"
                                 y3="-0.825644"
                                 z3="0.942622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.000508"
                                 y3="-0.825649"
                                 z3="-0.942582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.551427"
                                 y3="-2.709853"
                                 z3="-0.206212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.95674"
                                 y3="-2.147236"
                                 z3="-1.120499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.551323"
                                 y3="-2.709859"
                                 z3="0.206036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.956572"
                                 y3="-2.147366"
                                 z3="1.120496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.771006"
                                 y3="2.938516"
                                 z3="-1.153134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.771037"
                                 y3="2.938537"
                                 z3="1.153127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.239899"
                                 y3="2.93698"
                                 z3="-1.439525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.239931"
                                 y3="2.937022"
                                 z3="1.439516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.495343"
                                 y3="-3.311895"
                                 z3="0.527688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.093476"
                                 y3="-3.876075"
                                 z3="1.442737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.360402"
                                 y3="-4.447983"
                                 z3="-0.207461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.495284"
                                 y3="-3.311974"
                                 z3="-0.527622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.093482"
                                 y3="-3.876027"
                                 z3="-1.44285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.360222"
                                 y3="-4.448066"
                                 z3="0.207332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.222724"
                                 y3="1.777207"
                                 z3="-1.005808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.222762"
                                 y3="1.777255"
                                 z3="1.005822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C18H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22O2/c1-3-5-15-11-13(7-9-17(15)19)14-8-10-18(20)16(12-14)6-4-2/h7-12,19-20H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,12,7,8,15,16,17,18,9,10,5,6,3,4,13,14,1,2/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:42OOC3C3C3C3CCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s3s5;s4s6;s7;s8;s1s3;s2s4;s5;s6;s13s15;s14s16;s11;s12;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 9.787318 0.000000 2.366776 7.824165 0.000000 7.824165 2.366776 5.800404 0.000000 4.155518 5.632777 2.441709 3.786933 0.000000 5.632776 4.155519 3.786933 2.441710 1.477472 0.000000 2.786394 8.850287 1.500684 6.783794 3.825275 5.024995 0.000000 8.850287 2.786395 6.783794 1.500684 5.024995 3.825276 7.600273 0.000000 3.635898 6.443803 1.395586 4.441763 1.407604 2.497478 2.528604 5.480042 0.000000 6.443803 3.635898 4.441763 1.395586 2.497478 1.407604 5.480041 2.528604 3.115495 0.000000 3.646416 9.153311 2.507599 6.920390 4.504236 5.560574 1.537670 7.462711 3.237382 5.655424 0.000000 9.153189 3.646547 6.920275 2.507603 5.560496 4.504194 7.462585 1.537669 5.655324 3.237316 7.225329 0.000000 1.378869 8.410216 1.414586 6.472986 2.777696 4.255161 2.536484 7.550137 2.402545 5.103463 3.471358 7.916076 0.000000 8.410215 1.378869 6.472986 1.414586 4.255161 2.777696 7.550137 2.536485 5.103462 2.402544 7.916188 3.471433 7.032830 0.000000 3.684453 6.458953 2.828565 4.789315 1.401207 2.495700 4.329142 6.047611 2.431438 3.581866 5.093155 6.778183 2.406532 5.106812 0.000000 6.458952 3.684453 4.789315 2.828565 2.495701 1.401207 6.047611 4.329142 3.581866 2.431438 6.778262 5.093166 5.106812 2.406532 3.117853 0.000000 2.427678 7.835148 2.465371 6.071442 2.427600 3.779914 3.835256 7.254072 2.808654 4.780685 4.679764 7.874886 1.399295 6.473183 1.397449 4.443488 0.000000 7.835148 2.427678 6.071442 2.465372 3.779914 2.427600 7.254073 3.835257 4.780685 2.808654 7.874984 4.679825 6.473183 1.399294 4.443488 1.397449 5.802918 0.000000 4.684324 10.356906 3.863146 8.161678 5.949791 6.946478 2.533846 8.585923 4.614799 6.974881 1.526097 8.135679 4.791214 9.173992 6.573378 8.127012 6.089022 9.177463 0.000000 10.356794 4.684430 8.161579 3.863149 6.946413 5.949757 8.585813 2.533845 6.974799 4.614751 8.135695 1.526097 9.173891 4.791270 8.126941 6.573386 9.177374 6.089070 8.911365 0.000000 2.329895 9.824776 2.152001 7.796418 4.579822 5.889539 1.112459 8.665172 3.418282 6.469169 2.178648 8.568209 2.638615 8.500939 4.815916 6.824826 4.029002 8.096320 2.772654 9.695820 0.000000 3.683082 8.702911 2.150725 6.769743 4.113518 5.122971 1.108329 7.588092 2.754898 5.571815 2.184135 7.285698 3.337413 7.454734 4.831290 6.026679 4.531733 7.151525 2.763633 8.433582 1.768549 0.000000 9.824803 2.329852 7.796427 2.152002 5.889559 4.579835 8.665168 1.112459 6.469172 3.418298 8.568336 2.178646 8.500965 2.638597 6.824865 4.815917 8.096359 4.028990 9.695922 2.772652 9.720663 8.634357 0.000000 8.702976 3.683015 6.769824 2.150721 5.123013 4.113541 7.588192 1.108330 5.571890 2.754935 7.285920 2.184136 7.454794 3.337372 6.026698 4.831282 7.151557 4.531699 8.433799 2.763633 8.634476 7.720074 1.768548 0.000000 4.516305 6.153538 2.153333 4.148822 2.162629 2.698988 2.738525 5.039519 1.090976 2.962368 3.225926 4.947826 3.397952 4.897284 3.415361 3.778446 3.899534 4.769336 4.423929 6.244621 3.778379 2.624312 6.062186 5.234371 0.000000 6.153538 4.516306 4.148823 2.153333 2.698989 2.162630 5.039520 2.738524 2.962369 1.090977 4.947925 3.225801 4.897285 3.397952 3.778446 3.415362 4.769336 3.899535 6.244698 4.423834 6.062204 5.234278 3.778404 2.624389 2.749150 0.000000 4.375006 8.320336 2.737119 6.061233 4.184541 5.006906 2.179186 6.479881 2.965000 4.874003 1.107227 6.177656 3.879063 7.143472 4.999622 6.288019 4.885097 7.259844 2.170284 7.041714 3.097391 2.558645 7.591286 6.299648 2.697331 4.087629 0.000000 3.318259 9.507058 2.745403 7.212914 4.661120 5.807477 2.173338 7.739327 3.602558 5.902698 1.108457 7.670175 3.306236 8.248618 5.002808 7.070995 4.437307 8.207603 2.170602 8.536664 2.525706 3.096057 8.833047 7.422637 3.839626 5.133474 1.768435 0.000000 8.320170 4.375139 6.061091 2.737124 5.006797 4.184483 6.479740 2.179187 4.873883 2.964911 6.177631 1.107227 7.143317 3.879144 6.287893 4.999634 7.259696 4.885166 7.041687 2.170285 7.591146 6.299430 3.097391 2.558650 4.087532 2.697146 5.119376 6.665668 0.000000 9.506886 3.318475 7.212735 2.745412 5.807369 4.661064 7.739114 2.173337 5.902535 3.602474 7.670093 1.108457 8.248462 3.306357 7.070906 5.002830 8.207485 4.437407 8.536552 2.170602 8.832818 7.422323 2.525702 3.096058 5.133289 3.839471 6.665628 8.224510 1.768434 0.000000 4.576735 6.196478 3.918176 4.796832 2.162609 2.709395 5.418762 6.091389 3.419486 3.792703 6.144824 7.025448 3.396505 4.918491 1.089638 2.979254 2.156094 4.169069 7.638945 8.364571 5.884710 5.900872 6.728088 6.068163 4.314364 4.165517 5.997552 6.001237 6.692485 7.306544 0.000000 6.196478 4.576735 4.796832 3.918177 2.709396 2.162609 6.091390 5.418763 3.792703 3.419487 7.025510 6.144835 4.918491 3.396505 2.979255 1.089638 4.169070 2.156094 8.364629 7.638954 6.728038 6.068169 5.884712 5.900864 4.165518 4.314365 6.692599 7.306595 5.997564 6.001259 2.774299 0.000000 2.694503 8.565091 3.447458 6.910048 3.412339 4.653207 4.702962 8.100325 3.893793 5.673451 5.522522 8.824639 2.166988 7.232606 2.159314 5.165828 1.085153 6.491340 6.880667 10.110665 4.709353 5.453293 8.887418 7.947860 4.984686 5.690815 5.820806 5.144404 8.254266 9.175700 2.485449 4.775924 0.000000 8.565091 2.694502 6.910048 3.447458 4.653208 3.412339 8.100326 4.702962 5.673451 3.893793 8.824735 5.522608 7.232607 2.166987 5.165828 2.159314 6.491340 1.085153 10.110756 6.880738 8.887370 7.947840 4.709333 5.453245 5.690816 4.984686 8.254420 9.175807 5.820904 5.144546 4.775924 2.485449 7.090633 0.000000 4.474084 11.217600 4.195329 9.035744 6.491718 7.621293 2.800681 9.548848 5.184799 7.793852 2.181970 9.161349 4.888227 9.990287 6.940564 8.749829 6.254303 9.882101 1.096368 9.979622 2.583453 3.114650 10.657660 9.392172 5.153414 7.109092 3.093171 2.537765 8.075564 9.541816 8.013249 8.872801 6.928592 10.778933 0.000000 5.306604 10.235068 4.192537 8.149829 6.161781 7.033995 2.807349 8.563747 4.767217 7.050643 2.183673 7.957500 5.294614 9.102993 6.941206 8.133696 6.581965 9.113897 1.095749 8.738791 3.145525 2.583394 9.657363 8.536223 4.372877 6.398712 2.541067 3.094796 6.858779 8.239875 8.013489 8.377726 7.446727 10.009853 1.766591 0.000000 5.470184 10.733801 4.676199 8.485654 6.593691 7.506272 3.492377 8.735356 5.317753 7.355022 2.176083 8.234321 5.567568 9.604908 7.235966 8.762153 6.798299 9.745384 1.095856 8.840403 3.778419 3.778312 9.842839 8.483764 5.072801 6.511610 2.508683 2.507991 7.138907 8.730886 8.266706 9.096348 7.570415 10.724546 1.766134 1.766772 0.000000 11.217519 4.474173 9.035661 4.195332 7.621248 6.491696 9.548744 2.800680 7.793780 5.184766 9.161379 2.181970 9.990216 4.888273 8.749792 6.940572 9.882050 6.254342 9.979626 1.096368 10.657563 9.391949 2.583452 3.114650 7.109009 5.153350 8.075606 9.541953 3.093170 2.537763 8.872783 8.013259 10.778887 6.928651 11.041176 9.805348 9.926105 0.000000 10.235003 5.306653 8.149790 4.192535 7.033955 6.161760 8.563718 2.807347 7.050616 4.767188 7.957594 2.183672 9.102934 5.294639 8.133635 6.941206 9.113828 6.581986 8.738884 1.095749 9.657355 8.536092 3.145522 2.583391 6.398707 4.372821 6.858867 8.240067 2.541068 3.094795 8.377659 8.013490 10.009773 7.446759 9.805449 8.680604 8.562796 1.766592 0.000000 10.733619 5.470337 8.485492 4.676203 7.506170 6.593640 8.735172 3.492375 7.354889 5.317683 8.234255 2.176083 9.604746 5.567650 8.762044 7.235979 9.745245 6.798373 8.840315 1.095856 9.842656 8.483476 3.778417 3.778311 6.511482 5.072661 7.138858 8.730911 2.508681 2.507992 9.096261 8.266721 10.724406 7.570525 9.926010 8.562617 8.730483 1.766134 1.766771 0.000000 0.987389 10.234248 3.220038 8.342896 4.638416 6.098403 3.772647 9.411849 4.368019 6.980853 4.575022 9.837455 1.970326 8.859429 3.881728 6.826353 2.496137 8.210767 5.598456 11.052633 3.274644 4.651779 10.342732 9.229543 5.329053 6.745923 5.282886 4.125181 9.057490 10.207003 4.603057 6.475713 2.337687 8.884892 5.322113 6.263399 6.335136 11.874516 10.906042 11.491675 0.000000 10.234247 0.987390 8.342895 3.220038 6.098403 4.638416 9.411847 3.772649 6.980852 4.368019 9.837573 4.575161 8.859429 1.970326 6.826354 3.881728 8.210768 2.496136 11.052742 5.598574 10.342695 9.229487 3.274605 4.651708 6.745921 5.329054 9.057659 10.207161 5.283033 4.125414 6.475714 4.603057 8.884893 2.337684 11.874588 10.906114 11.491853 5.322215 6.263455 6.335312 10.637426 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4855145 0.1637910 0.1286692</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-9.89972 -9.89927 -9.89926 -9.89676 -9.89661 -9.89591 -9.89590 -9.89155 -9.89155 -9.88288 -9.88288 -9.88203 -9.88203 -9.87048 -9.87048 -0.97695 -0.97695 -0.78911 -0.77147 -0.72356 -0.71556 -0.69305 -0.67516 -0.67287 -0.64486 -0.60720 -0.60303 -0.57876 -0.55743 -0.54612 -0.52616 -0.51512 -0.49864 -0.49001 -0.48472 -0.44659 -0.43099 -0.42353 -0.39766 -0.39144 -0.38844 -0.38826 -0.37890 -0.37700 -0.37110 -0.36932 -0.36331 -0.34601 -0.34477 -0.33627 -0.32866 -0.32662 -0.31391 -0.30905 -0.30755 -0.29899 -0.29613 -0.29138 -0.28957 -0.27782 -0.27544 -0.27500 -0.26976 -0.26719 -0.21755 -0.21659 -0.19638 -0.17449</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.03500 -0.02815 -0.02476 0.00360 0.03448 0.03508 0.09414 0.09514 0.09951 0.10201 0.10774 0.10954 0.11508 0.11668 0.13090 0.13332 0.14977 0.15024 0.15577 0.15970 0.15995 0.16999 0.17089 0.17291 0.17693 0.18529 0.18793 0.18937 0.19866 0.19966 0.20581 0.21037 0.22440 0.22488 0.23014 0.23554 0.24110 0.24250 0.25034 0.25512 0.25756 0.26229 0.26915 0.26976 0.27787 0.28259 0.29109 0.29460 0.29911 0.30529 0.30971 0.31883 0.31899 0.32804 0.33504 0.33970 0.34663 0.35319 0.36059 0.36476 0.37590 0.37917 0.38955 0.39364 0.39846 0.39926 0.40408 0.40542 0.41523 0.42335 0.42541 0.43340 0.44289 0.44595 0.44747 0.45140 0.45868 0.46833 0.48074 0.48773 0.49034 0.49115 0.51083 0.52287 0.53259 0.55351 0.57190 0.57551 0.58738 0.59576 0.62335 0.62429 0.64022 0.64834 0.65078 0.65705 0.67984 0.68779 0.69397 0.72940 0.73088 0.74992 0.75403 0.75512 0.78945 0.82054 0.82479 0.85112 0.86544 0.87015 0.87832 0.90890 0.91796 0.94988 0.95664 0.96036 0.97607 0.98651 0.99838 1.00919 1.01195 1.01699 1.05034 1.05569 1.06321 1.08310 1.08802 1.09142 1.09655 1.11202 1.12052 1.12961 1.14726 1.15235 1.16083 1.17397 1.18238 1.20346 1.23101 1.23108 1.24400 1.27131 1.27468 1.32262 1.42120 1.44537 1.47000 1.48271 1.48927 1.72663 1.74303 22.30981 22.42545 22.53826 22.55246 22.56676 22.59082 22.59836 22.65223 22.66096 22.66860 22.68452 22.68958 22.70126 22.72171 22.73852 22.74006 22.81917 22.83059 41.52749 41.53138</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="|"
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                                 y3="-2.451673"
                                 z3="-1.25374">
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                              <property dictRef="g:atomicType">
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                           </atom>
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                           <bond atomRefs2="a2 a14" order="S"/>
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                           <bond atomRefs2="a20 a40" order="S"/>
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                        <formula concise="C18H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22O2/c1-3-5-15-11-13(7-9-17(15)19)14-8-10-18(20)16(12-14)6-4-2/h7-12,19-20H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,12,7,8,15,16,17,18,9,10,5,6,3,4,13,14,1,2/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:42OOC3C3C3C3CCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s3s5;s4s6;s7;s8;s1s3;s2s4;s5;s6;s13s15;s14s16;s11;s12;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 10.001538 0.000000 2.414038 7.985088 0.000000 7.985089 2.414038 5.832821 0.000000 4.256655 5.746108 2.492079 3.851622 0.000000 5.746108 4.256655 3.851622 2.492078 1.489648 0.000000 2.834736 9.010485 1.517970 6.754885 3.884901 5.096995 0.000000 9.010486 2.834736 6.754885 1.517970 5.096995 3.884901 7.446521 0.000000 3.696381 6.585174 1.412089 4.434275 1.423203 2.538711 2.560566 5.406531 0.000000 6.585175 3.696381 4.434275 1.412089 2.538711 1.423203 5.406532 2.560566 3.047006 0.000000 3.286853 9.747615 2.561756 7.388128 4.761730 5.934936 1.555279 7.903850 3.526665 6.057524 0.000000 9.747598 3.286867 7.388109 2.561756 5.934925 4.761722 7.903828 1.555279 6.057506 3.526657 8.491112 0.000000 1.412298 8.590665 1.421793 6.602371 2.844962 4.334585 2.555574 7.681654 2.422579 5.212722 3.303625 8.449319 0.000000 8.590665 1.412298 6.602371 1.421793 4.334585 2.844962 7.681654 2.555574 5.212721 2.422579 8.449335 3.303631 7.179432 0.000000 3.751082 6.606889 2.850753 4.977747 1.420120 2.535106 4.368681 6.303672 2.431425 3.770397 5.169761 7.238741 2.444218 5.217777 0.000000 6.606888 3.751082 4.977747 2.850753 2.535106 1.420120 6.303671 4.368680 3.770397 2.431425 7.238750 5.169759 5.217776 2.444218 3.039797 0.000000 2.472859 7.992912 2.467806 6.250145 2.461378 3.829786 3.858664 7.493196 2.802505 4.952219 4.577573 8.388510 1.413044 6.594264 1.409365 4.423519 0.000000 7.992911 2.472859 6.250145 2.467806 3.829786 2.461378 7.493195 3.858664 4.952219 2.802505 8.388523 4.577577 6.594263 1.413044 4.423519 1.409365 5.819546 0.000000 4.423380 10.922655 3.929119 8.542593 6.184127 7.287010 2.571025 8.893059 4.859576 7.280386 1.543043 9.311824 4.692925 9.676084 6.663266 8.609614 6.035256 9.708834 0.000000 10.922641 4.423390 8.542578 3.929119 7.287001 6.184121 8.893040 2.571025 7.280372 4.859570 9.311828 1.543043 9.676071 4.692930 8.609607 6.663265 9.708824 6.035259 9.977754 0.000000 2.584883 9.845702 2.160123 7.667812 4.580562 5.865812 1.106995 8.427351 3.363309 6.321436 2.170665 8.815914 2.752693 8.502870 4.857292 6.955508 4.122449 8.197570 2.777107 9.839017 0.000000 3.887390 8.660403 2.157378 6.408645 4.078513 5.053607 1.107500 6.968300 2.663771 5.157755 2.183171 7.239714 3.439258 7.399820 4.856674 6.286742 4.610242 7.352095 2.793988 8.166075 1.784987 0.000000 9.845713 2.584873 7.667819 2.160123 5.865817 4.580565 8.427358 1.106995 6.321441 3.363313 8.815946 2.170665 8.502879 2.752689 6.955515 4.857293 8.197578 4.122446 9.839046 2.777108 9.422845 8.004865 0.000000 8.660410 3.887387 6.408653 2.157379 5.053611 4.078515 6.968309 1.107500 5.157762 2.663774 7.239744 2.183172 7.399826 3.439256 6.286744 4.856675 7.352099 4.610241 8.166105 2.793989 8.004869 6.499631 1.784987 0.000000 4.565348 6.303723 2.154769 4.059272 2.178896 2.748412 2.742972 4.812705 1.096839 2.775209 3.664455 5.282582 3.410984 5.016536 3.427249 4.052000 3.898825 5.019005 4.785494 6.427183 3.639716 2.400240 5.816189 4.512856 0.000000 6.303725 4.565348 4.059273 2.154769 2.748412 2.178896 4.812707 2.742972 2.775210 1.096839 5.282603 3.664442 5.016538 3.410984 4.052000 3.427249 5.019006 3.898825 6.427200 4.785484 5.816186 4.512849 3.639723 2.400245 2.294719 0.000000 3.964121 9.114727 2.794180 6.719411 4.522267 5.522599 2.185423 7.115242 3.365292 5.446211 1.107985 7.785753 3.668864 7.866176 5.086211 6.892369 4.739606 7.943493 2.185289 8.529404 3.085708 2.532797 7.980049 6.369911 3.370436 4.571973 0.000000 2.696675 10.232264 2.784350 7.915886 4.965491 6.259436 2.177679 8.537739 3.928255 6.545778 1.105978 9.256113 3.025569 8.896341 5.074079 7.490890 4.256491 8.715277 2.182915 10.131189 2.509329 3.088580 9.391086 7.891049 4.327275 5.851519 1.778679 0.000000 9.114698 3.964139 6.719382 2.794179 5.522580 4.522255 7.115209 2.185423 5.446184 3.365278 7.785739 1.107985 7.866150 3.668873 6.892352 5.086208 7.943471 4.739612 8.529386 2.185289 7.980006 6.369870 3.085708 2.532798 4.571943 3.370413 7.164388 8.613229 0.000000 10.232243 2.696697 7.915862 2.784349 6.259422 4.965481 8.537711 2.177679 6.545757 3.928245 9.256108 1.105978 8.896321 3.025577 7.490879 5.074076 8.715263 4.256496 10.131178 2.182915 9.391046 7.891012 2.509329 3.088581 5.851494 4.327261 8.613239 9.990277 1.778679 0.000000 4.634425 6.360024 3.945621 5.065676 2.183424 2.757001 5.463391 6.472726 3.431656 4.064218 6.219289 7.489013 3.431149 5.042196 1.095366 2.779913 2.165952 4.071157 7.728565 8.892690 5.933417 5.935758 6.984219 6.579427 4.343626 4.555000 6.081883 6.067138 7.277191 7.627974 0.000000 6.360022 4.634425 5.065675 3.945621 2.757001 2.183424 6.472725 5.463391 4.064217 3.431656 7.489018 6.219287 5.042194 3.431149 2.779913 1.095366 4.071156 2.165952 8.892694 7.728563 6.984211 6.579426 5.933417 5.935758 4.555000 4.343626 7.277204 7.627979 6.081879 6.067135 2.303636 0.000000 2.727939 8.729994 3.461234 7.137266 3.453031 4.708930 4.737062 8.423643 3.900880 5.896636 5.343471 9.372391 2.182622 7.359424 2.175382 5.095141 1.098399 6.467146 6.760567 10.709598 4.849603 5.576198 9.062371 8.310216 4.997220 6.025619 5.574715 4.839979 8.971673 9.655127 2.489655 4.571808 0.000000 8.729993 2.727940 7.137265 3.461234 4.708929 3.453031 8.423642 4.737062 5.896635 3.900880 9.372402 5.343478 7.359423 2.182622 5.095141 2.175382 6.467146 1.098399 10.709606 6.760572 9.062362 8.310213 4.849598 5.576196 6.025618 4.997220 8.971693 9.655139 5.574725 4.839989 4.571809 2.489655 6.992328 0.000000 4.291270 11.638106 4.246124 9.298825 6.664621 7.863960 2.834770 9.745068 5.350512 8.002090 2.196631 10.113996 4.827027 10.357811 7.013644 9.117166 6.227915 10.280792 1.106392 10.844034 2.586272 3.158848 10.718860 9.081852 5.374234 7.227849 3.109670 2.541471 9.280677 10.876995 8.086504 9.291373 6.858668 11.237326 0.000000 5.186925 10.665011 4.251585 8.300534 6.340762 7.289325 2.835568 8.522133 4.949342 7.127953 2.200441 8.780623 5.257065 9.484335 7.024683 8.630311 6.571376 9.632629 1.106799 9.356962 3.142497 2.605042 9.503974 7.793147 4.632501 6.234594 2.555075 3.110221 7.944737 9.619583 8.100571 9.004344 7.400897 10.653284 1.786828 0.000000 5.066935 11.536699 4.753748 9.130084 6.906191 7.981725 3.536914 9.386085 5.648267 7.896173 2.200459 9.879625 5.408581 10.315792 7.339977 9.334506 6.693669 10.409143 1.105577 10.441872 3.793930 3.810044 10.274147 8.571070 5.587528 6.981664 2.531885 2.535801 9.161837 10.759425 8.367688 9.652403 7.355648 11.430472 1.787095 1.787270 0.000000 11.638100 4.291275 9.298816 4.246124 7.863955 6.664618 9.745056 2.834770 8.002081 5.350508 10.114009 2.196631 10.357805 4.827029 9.117164 7.013643 10.280789 6.227916 10.844044 1.106392 10.718838 9.081829 2.586272 3.158847 7.227836 5.374229 9.280704 10.877017 3.109670 2.541472 9.291374 8.086503 11.237324 6.858671 11.740763 10.272923 11.261703 0.000000 10.665001 5.186932 8.300523 4.251586 7.289319 6.340758 8.522120 2.835569 7.127943 4.949338 8.780633 2.200441 9.484326 5.257069 8.630305 7.024682 9.632622 6.571378 9.356969 1.106799 9.503953 7.793124 3.142499 2.605044 6.234583 4.632493 7.944759 9.619600 2.555075 3.110220 9.004341 8.100570 10.653278 7.400902 10.272922 8.716856 9.736802 1.786828 0.000000 11.536675 5.066949 9.130059 4.753748 7.981710 6.906182 9.386055 3.536914 7.896151 5.648258 9.879618 2.200459 10.315770 5.408587 9.334494 7.339974 10.409127 6.693674 10.441859 1.105576 10.274105 8.571030 3.793930 3.810045 6.981639 5.587514 9.161846 10.759424 2.531885 2.535800 9.652395 8.367685 11.430457 7.355656 11.261679 9.736782 10.948577 1.787095 1.787270 0.000000 0.989167 10.426209 3.252464 8.524426 4.715366 6.187276 3.820229 9.630911 4.407166 7.148875 4.207288 10.434599 1.987926 9.016243 3.925273 6.897560 2.525497 8.301192 5.319305 11.655649 3.525850 4.862164 10.412825 9.328236 5.362045 6.965679 4.838897 3.492379 9.851263 10.867634 4.634789 6.518756 2.356080 8.954232 5.132156 6.134302 5.884542 12.326640 11.437019 12.298732 0.000000 10.426209 0.989167 8.524425 3.252464 6.187276 4.715366 9.630909 3.820229 7.148874 4.407166 10.434615 4.207302 9.016243 1.987926 6.897561 3.925273 8.301193 2.525497 11.655662 5.319316 10.412815 9.328229 3.525841 4.862161 6.965676 5.362045 9.851289 10.867653 4.838916 3.492401 6.518759 4.634789 8.954234 2.356081 12.326645 11.437028 12.298754 5.132162 6.134310 5.884558 10.780255 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5172768 0.1485293 0.1180402</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= 238 238 238 238 238 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="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= 11404 LenP2D= 35648.</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= 4.17D-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= 237 237 237 237 237 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">-848.004295370341</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.140897340265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136601969924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.409312157139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268414816875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.417538837920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008226680781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.432380223494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014841385574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.434025021340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001644797845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.434097134212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072112873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.434105639962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008505750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.434291609512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000185969550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.434291575969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000033542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.434291892564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000316594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.434291947328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.434291967331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.434291967812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.434291967838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.434291967866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-848.434291968</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">8.448807274037e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.884148295081e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.736560389716e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=454274105.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200170 IEndB=      200170 NGot=   939524096 MDV=   492602932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602932 LenY=   492542955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29890 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">9.86627781e-06 8.02918873e-01 -9.69659203e-06</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">0.026004429 0.000174628 -0.003476017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026004270 0.000175770 0.003476503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004298281 0.003890683 0.002269545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004299137 0.003891638 -0.002267913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009449493 -0.002084266 0.002353397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009448931 -0.002085169 -0.002353769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009356337 0.002491488 0.006178735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009356765 0.002491245 -0.006178635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002589214 -0.001126417 -0.002219823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002589708 -0.001126116 0.002219739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000427046 -0.001994750 -0.003662127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000427094 -0.001994931 0.003662405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005961416 -0.003568943 0.002452520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005960903 -0.003569951 -0.002453230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000962534 0.008155748 -0.001539883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000962890 0.008155947 0.001539843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001873765 0.000151420 0.000198465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001873898 0.000151790 -0.000198066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001433112 -0.005006896 -0.002188439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001432334 -0.005006978 0.002188243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004351609 -0.002133850 -0.002221700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002526777 -0.002250468 -0.000938548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004352076 -0.002133406 0.002220887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002526498 -0.002250953 0.000938333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001655529 -0.002307868 0.002573312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001655531 -0.002307695 -0.002573049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000863621 0.000297754 0.000727408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000199715 0.000792420 0.000828309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000863859 0.000297560 -0.000727459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000199630 0.000792355 -0.000828392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003026866 0.002293179 -0.001352441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003026716 0.002293018 0.001352305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004486592 0.006188048 -0.004126823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004486449 0.006188169 0.004126739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005959491 0.002512927 0.000360029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002776027 -0.001152435 0.006472178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000181037 -0.005757816 -0.003661033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005959714 0.002512742 -0.000359445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002775355 -0.001151879 -0.006472651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000181682 -0.005758242 0.003660792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000283317 0.000435456 -0.000213794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000283181 0.000435042 0.000213549</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026004429</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004777476</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">-848.445908613282</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.445971205720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062592438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.445822402562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000148803158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.445822423885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.445822704370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000280485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.445822773567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.445822798827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.445822799639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.445822799688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.445822799670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-848.445822800</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.440265489903e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.838411519785e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.714122645473e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=454274105.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200170 IEndB=      200170 NGot=   939524096 MDV=   492602932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602932 LenY=   492542955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29890 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="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">-18.791714 -18.791713 -9.961644 -9.961639 -9.907891 -9.907884 -9.907778 -9.907641 -9.906865 -9.906860 -9.903052 -9.903045 -9.898484 -9.898476 -9.887595 -9.887593 -9.882429 -9.882427 -9.874467 -9.874467 -0.967739 -0.967735 -0.785534 -0.768653 -0.720125 -0.710805 -0.692024 -0.672785 -0.669164 -0.645598 -0.607097 -0.601166 -0.576022 -0.551159 -0.547893 -0.525866 -0.514532 -0.496849 -0.489928 -0.481502 -0.447719 -0.431608 -0.417321 -0.395545 -0.394175 -0.388886 -0.386654 -0.377260 -0.373577 -0.367191 -0.364052 -0.360735 -0.346613 -0.341109 -0.337187 -0.328485 -0.323728 -0.313358 -0.311333 -0.308006 -0.304988 -0.303812 -0.289846 -0.287469 -0.279353 -0.275647 -0.275535 -0.271975 -0.269105 -0.221398 -0.216386 -0.206682 -0.173885 -0.045763 -0.037076 -0.030800 0.006142 0.031500 0.031768 0.085940 0.087282 0.093451 0.101087 0.106466 0.107868 0.112543 0.119725 0.129446 0.130260 0.140736 0.151016 0.153077 0.156735 0.158226 0.163536 0.164679 0.166826 0.176851 0.185111 0.186591 0.190874 0.193688 0.195884 0.204868 0.212520 0.217588 0.221161 0.222668 0.223585 0.237083 0.240260 0.244198 0.248795 0.249467 0.257900 0.267048 0.270358 0.278022 0.283563 0.290038 0.292283 0.299370 0.305446 0.305931 0.316588 0.318848 0.323854 0.333371 0.334968 0.339380 0.346069 0.354314 0.358514 0.372118 0.373503 0.383868 0.388680 0.390783 0.395010 0.396690 0.397954 0.409859 0.410999 0.414132 0.416593 0.425547 0.436590 0.444321 0.454331 0.460808 0.462075 0.479834 0.481136 0.482849 0.485480 0.507455 0.511703 0.534046 0.541968 0.556641 0.565653 0.578265 0.587303 0.602478 0.623248 0.625999 0.626010 0.646515 0.648271 0.658457 0.668203 0.678815 0.725725 0.729100 0.730738 0.736418 0.740773 0.806476 0.829666 0.838142 0.843856 0.873097 0.877150 0.888641 0.899322 0.921090 0.938457 0.949758 0.958239 0.964910 0.977727 0.995729 0.996678 1.037987 1.039498 1.049674 1.051213 1.076293 1.083990 1.088129 1.097287 1.117204 1.123747 1.129144 1.136661 1.139731 1.147301 1.148985 1.172022 1.194628 1.198758 1.211867 1.225434 1.254946 1.279583 1.280535 1.337910 1.364591 1.435550 1.438685 1.472940 1.474771 1.723150 1.735511 22.302922 22.426577 22.533692 22.557950 22.566821 22.584483 22.590932 22.648055 22.655536 22.659123 22.670462 22.681705 22.685244 22.720612 22.727604 22.737947 22.791335 22.821581 41.521778 41.525251</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="244">29.116948 29.116991 15.955424 15.956006 15.953837 15.954648 15.954947 15.952887 15.953994 15.954508 15.954120 15.954948 15.952981 15.953915 15.956828 15.957044 15.958777 15.958905 15.957717 15.957784 2.577844 2.577860 1.515183 1.552746 1.469905 1.416965 1.638132 1.483984 1.517749 1.798915 1.439619 1.500179 1.619259 1.559407 1.501379 1.430372 1.293041 1.605070 1.537395 1.424103 1.274206 1.363520 1.243391 1.220931 1.313733 1.087974 1.147183 1.155801 1.164477 1.229775 1.138309 1.365958 1.423500 1.204532 1.502910 1.224604 1.422371 1.557272 1.748119 1.526597 1.462322 1.390459 1.252184 1.158436 1.601317 1.569519 1.234421 1.113082 1.330816 1.283244 1.196457 1.573667 1.639874 1.617255 1.382728 1.438386 1.708364 1.461339 1.479049 1.343873 1.505878 1.556895 1.064164 1.119878 1.172093 1.090627 1.567619 1.015468 1.081495 1.456595 1.345914 1.157764 1.436672 1.363300 1.281595 1.489194 1.267461 1.268198 0.948160 0.873265 1.124346 1.587661 1.315560 1.236843 1.466078 1.216896 1.113066 1.681350 1.394288 1.115916 1.085627 1.861537 1.633818 1.301831 1.175381 1.327434 1.398438 1.384715 1.293294 1.655202 1.454713 1.377061 1.318026 1.383219 1.334477 1.276431 1.507166 1.410038 1.328573 1.457919 1.454706 1.644048 1.397403 1.616312 2.066206 1.908589 1.857060 2.035661 1.858014 2.014339 2.316634 2.269750 1.884970 2.361079 1.728740 2.277305 1.887746 1.820868 2.254647 1.717435 2.003348 1.814376 2.103448 2.134532 2.188794 2.223563 1.965470 1.969163 1.927647 1.703055 2.046339 2.513704 2.349733 2.464821 1.748143 3.203673 2.639196 2.047877 2.679830 2.388400 2.542573 2.126968 2.444845 2.576206 2.249330 2.529275 2.588459 2.335303 2.286212 2.367094 2.704078 3.155495 3.011755 2.857360 2.844622 2.898787 2.886397 2.859616 2.923973 2.842114 2.881876 3.074278 3.030050 2.940202 2.822320 2.696799 2.575428 2.901712 2.869819 2.690659 2.764761 2.687886 2.821072 2.641911 2.660719 2.575570 2.956832 2.952297 2.790423 2.580865 2.653411 2.727424 2.812394 3.001195 2.661372 2.643471 2.787616 2.788628 2.898177 2.877142 2.880374 2.902830 5.080388 5.069915 57.409423 57.408167 57.416380 57.413293 57.409868 57.406378 57.410303 57.406161 57.397539 57.392431 57.394808 57.382459 57.383319 57.394836 57.397145 57.395475 57.387445 57.382153 105.845635 105.845216</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.440265489902D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3879.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Dec  6 03:35:20 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">-0.432828 -0.432830 0.390800 0.390798 0.320951 0.320950 -0.535294 -0.535296 -0.567038 -0.567030 -0.363558 -0.363558 0.110415 0.110410 -0.409173 -0.409174 -0.413896 -0.413896 -0.704403 -0.704403 0.238545 0.201189 0.238552 0.201188 0.260213 0.260212 0.207284 0.218413 0.207285 0.218411 0.248655 0.248655 0.222977 0.222978 0.218200 0.212157 0.220790 0.218200 0.212157 0.220790 0.355602 0.355602</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">-9.90788 -9.90778 -9.90764 -9.90686 -9.90686 -9.90305 -9.90304 -9.89848 -9.89848 -9.88759 -9.88759 -9.88243 -9.88243 -9.87447 -9.87447 -0.96774 -0.96773 -0.78553 -0.76865 -0.72013 -0.71081 -0.69202 -0.67279 -0.66916 -0.64560 -0.60710 -0.60117 -0.57602 -0.55116 -0.54789 -0.52587 -0.51453 -0.49685 -0.48993 -0.48150 -0.44772 -0.43161 -0.41732 -0.39555 -0.39418 -0.38889 -0.38665 -0.37726 -0.37358 -0.36719 -0.36405 -0.36074 -0.34661 -0.34111 -0.33719 -0.32849 -0.32373 -0.31336 -0.31133 -0.30801 -0.30499 -0.30381 -0.28985 -0.28747 -0.27935 -0.27565 -0.27554 -0.27197 -0.26911 -0.22140 -0.21639 -0.20668 -0.17389</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.04576 -0.03708 -0.03080 0.00614 0.03150 0.03177 0.08594 0.08728 0.09345 0.10109 0.10647 0.10787 0.11254 0.11972 0.12945 0.13026 0.14074 0.15102 0.15308 0.15674 0.15823 0.16354 0.16468 0.16683 0.17685 0.18511 0.18659 0.19087 0.19369 0.19588 0.20487 0.21252 0.21759 0.22116 0.22267 0.22358 0.23708 0.24026 0.24420 0.24879 0.24947 0.25790 0.26705 0.27036 0.27802 0.28356 0.29004 0.29228 0.29937 0.30545 0.30593 0.31659 0.31885 0.32385 0.33337 0.33497 0.33938 0.34607 0.35431 0.35851 0.37212 0.37350 0.38387 0.38868 0.39078 0.39501 0.39669 0.39795 0.40986 0.41100 0.41413 0.41659 0.42555 0.43659 0.44432 0.45433 0.46081 0.46208 0.47983 0.48114 0.48285 0.48548 0.50746 0.51170 0.53405 0.54197 0.55664 0.56565 0.57827 0.58730 0.60248 0.62325 0.62600 0.62601 0.64651 0.64827 0.65846 0.66820 0.67882 0.72573 0.72910 0.73074 0.73642 0.74077 0.80648 0.82967 0.83814 0.84386 0.87310 0.87715 0.88864 0.89932 0.92109 0.93846 0.94976 0.95824 0.96491 0.97773 0.99573 0.99668 1.03799 1.03950 1.04967 1.05121 1.07629 1.08399 1.08813 1.09729 1.11720 1.12375 1.12914 1.13666 1.13973 1.14730 1.14899 1.17202 1.19463 1.19876 1.21187 1.22543 1.25495 1.27958 1.28053 1.33791 1.36459 1.43555 1.43868 1.47294 1.47477 1.72315 1.73551 22.30292 22.42658 22.53369 22.55795 22.56682 22.58448 22.59093 22.64805 22.65554 22.65912 22.67046 22.68170 22.68524 22.72061 22.72760 22.73795 22.79134 22.82158 41.52178 41.52525</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="|"
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                        id="a32"
                        x3="-0.94206991"
                        y3="3.09939021"
                        z3="0.66275681"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.43168244"
                        y3="3.09169242"
                        z3="-0.66827938"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.431707"
                        y3="3.09166796"
                        z3="0.66833556"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.85502638"
                        y3="-3.23087537"
                        z3="0.42436287"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.34480038"
                        y3="-4.18249884"
                        z3="0.34445895"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.35967747"
                        y3="-3.9927509"
                        z3="-1.1144296"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.85501739"
                        y3="-3.23090063"
                        z3="-0.42439249"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.3447833"
                        y3="-4.18251494"
                        z3="-0.34453238"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.35964028"
                        y3="-3.99280743"
                        z3="1.11437545"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.38311565"
                        y3="1.83150998"
                        z3="-0.27462522"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.38313619"
                        y3="1.83148328"
                        z3="0.27466706"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22O2/c1-3-5-15-11-13(7-9-17(15)19)14-8-10-18(20)16(12-14)6-4-2/h7-12,19-20H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,12,7,8,15,16,17,18,9,10,5,6,3,4,13,14,1,2/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:42OOC3C3C3C3CCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s3s5;s4s6;s7;s8;s1s3;s2s4;s5;s6;s13s15;s14s16;s11;s12;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220291</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">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="5.00052"
                        y3="0.94778"
                        z3="-0.04859"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.00054"
                        y3="0.94776"
                        z3="0.04861"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.89944"
                        y3="-0.18425"
                        z3="0.3141"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.89945"
                        y3="-0.18426"
                        z3="-0.3141"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.74474"
                        y3="1.02509"
                        z3="-0.0103"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.74476"
                        y3="1.02509"
                        z3="0.01031"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.66371"
                        y3="-1.44846"
                        z3="0.66322"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.66372"
                        y3="-1.44847"
                        z3="-0.66325"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.48807"
                        y3="-0.14087"
                        z3="0.32661"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.48809"
                        y3="-0.14087"
                        z3="-0.32662"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.20445"
                        y3="-2.19502"
                        z3="-0.58943"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.20443"
                        y3="-2.19505"
                        z3="0.5894"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.5894"
                        y3="1.00524"
                        z3="-0.04724"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.58941"
                        y3="1.00523"
                        z3="0.04726"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.4753"
                        y3="2.18995"
                        z3="-0.36543"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.47532"
                        y3="2.18994"
                        z3="0.36547"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.88455"
                        y3="2.18324"
                        z3="-0.38222"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.88457"
                        y3="2.18322"
                        z3="0.38226"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.98429"
                        y3="-3.47248"
                        z3="-0.21404"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.98427"
                        y3="-3.47251"
                        z3="0.21399"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.52508"
                        y3="-1.19807"
                        z3="1.3119"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.00622"
                        y3="-2.13254"
                        z3="1.23445"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.5251"
                        y3="-1.19806"
                        z3="-1.3119"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.00623"
                        y3="-2.13252"
                        z3="-1.2345"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.95086"
                        y3="-1.04361"
                        z3="0.64209"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.95087"
                        y3="-1.0436"
                        z3="-0.64211"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.35565"
                        y3="-2.45167"
                        z3="-1.25374"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.8596"
                        y3="-1.50709"
                        z3="-1.15576"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.35563"
                        y3="-2.45172"
                        z3="1.25369"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.85958"
                        y3="-1.50715"
                        z3="1.15575"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.94205"
                        y3="3.0994"
                        z3="-0.66271"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.94207"
                        y3="3.09939"
                        z3="0.66276"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.43168"
                        y3="3.09169"
                        z3="-0.66828"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.43171"
                        y3="3.09167"
                        z3="0.66834"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.85503"
                        y3="-3.23088"
                        z3="0.42436"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.3448"
                        y3="-4.1825"
                        z3="0.34446"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.35968"
                        y3="-3.99275"
                        z3="-1.11443"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.85502"
                        y3="-3.2309"
                        z3="-0.42439"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.34478"
                        y3="-4.18252"
                        z3="-0.34453"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.35964"
                        y3="-3.99281"
                        z3="1.11438"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.38312"
                        y3="1.83151"
                        z3="-0.27463"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.38314"
                        y3="1.83148"
                        z3="0.27467"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <formula concise="C18H22O2"/>
               <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/c1-3-5-15-11-13(7-9-17(15)19)14-8-10-18(20)16(12-14)6-4-2/h7-12,19-20H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,12,7,8,15,16,17,18,9,10,5,6,3,4,13,14,1,2/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:42OOC3C3C3C3CCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s3s5;s4s6;s7;s8;s1s3;s2s4;s5;s6;s13s15;s14s16;s11;s12;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;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-25310.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=000220291-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=7GB</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">000220291</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">0.000035 0.000011 0.035987 0.010537</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">-7.714632e-07</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">1431.8165154450</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="5.000524"
                                 y3="0.947777"
                                 z3="-0.048588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.000542"
                                 y3="0.947757"
                                 z3="0.048612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.899441"
                                 y3="-0.18425"
                                 z3="0.314095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.899454"
                                 y3="-0.184255"
                                 z3="-0.314097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.744744"
                                 y3="1.025092"
                                 z3="-0.010295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.744761"
                                 y3="1.025089"
                                 z3="0.010311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.663708"
                                 y3="-1.448464"
                                 z3="0.663223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.663717"
                                 y3="-1.448467"
                                 z3="-0.663245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.488074"
                                 y3="-0.140868"
                                 z3="0.326612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.488088"
                                 y3="-0.140867"
                                 z3="-0.326616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.20445"
                                 y3="-2.195017"
                                 z3="-0.589434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.204434"
                                 y3="-2.195053"
                                 z3="0.589403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.589396"
                                 y3="1.005244"
                                 z3="-0.047236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.589414"
                                 y3="1.005229"
                                 z3="0.047257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.475298"
                                 y3="2.189955"
                                 z3="-0.365434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.475319"
                                 y3="2.189944"
                                 z3="0.365471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.884546"
                                 y3="2.183235"
                                 z3="-0.382221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.884568"
                                 y3="2.183218"
                                 z3="0.382261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.984294"
                                 y3="-3.472477"
                                 z3="-0.21404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.984274"
                                 y3="-3.472511"
                                 z3="0.213992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.525077"
                                 y3="-1.198065"
                                 z3="1.3119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.006215"
                                 y3="-2.132537"
                                 z3="1.234454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.525098"
                                 y3="-1.198059"
                                 z3="-1.311902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.006228"
                                 y3="-2.132521"
                                 z3="-1.234502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.950861"
                                 y3="-1.043605"
                                 z3="0.642085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.950872"
                                 y3="-1.043596"
                                 z3="-0.642106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.355654"
                                 y3="-2.451673"
                                 z3="-1.25374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.859603"
                                 y3="-1.507091"
                                 z3="-1.155756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.355625"
                                 y3="-2.451718"
                                 z3="1.25369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.859582"
                                 y3="-1.507146"
                                 z3="1.155752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.942045"
                                 y3="3.099405"
                                 z3="-0.662705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.94207"
                                 y3="3.09939"
                                 z3="0.662757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.431682"
                                 y3="3.091692"
                                 z3="-0.668279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.431707"
                                 y3="3.091668"
                                 z3="0.668336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.855026"
                                 y3="-3.230875"
                                 z3="0.424363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.3448"
                                 y3="-4.182499"
                                 z3="0.344459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.359677"
                                 y3="-3.992751"
                                 z3="-1.11443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.855017"
                                 y3="-3.230901"
                                 z3="-0.424392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.344783"
                                 y3="-4.182515"
                                 z3="-0.344532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.35964"
                                 y3="-3.992807"
                                 z3="1.114375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.383116"
                                 y3="1.83151"
                                 z3="-0.274625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.383136"
                                 y3="1.831483"
                                 z3="0.274667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C18H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22O2/c1-3-5-15-11-13(7-9-17(15)19)14-8-10-18(20)16(12-14)6-4-2/h7-12,19-20H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,12,7,8,15,16,17,18,9,10,5,6,3,4,13,14,1,2/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:42OOC3C3C3C3CCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s3s5;s4s6;s7;s8;s1s3;s2s4;s5;s6;s13s15;s14s16;s11;s12;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 10.001538 0.000000 2.414037 7.985089 0.000000 7.985089 2.414038 5.832822 0.000000 4.256654 5.746108 2.492079 3.851622 0.000000 5.746107 4.256656 3.851622 2.492079 1.489648 0.000000 2.834735 9.010486 1.517970 6.754885 3.884901 5.096995 0.000000 9.010486 2.834736 6.754886 1.517970 5.096996 3.884902 7.446521 0.000000 3.696380 6.585175 1.412089 4.434275 1.423204 2.538711 2.560566 5.406531 0.000000 6.585175 3.696381 4.434276 1.412088 2.538712 1.423204 5.406532 2.560566 3.047006 0.000000 3.286853 9.747616 2.561757 7.388127 4.761730 5.934936 1.555279 7.903849 3.526665 6.057524 0.000000 9.747598 3.286867 7.388110 2.561756 5.934925 4.761722 7.903828 1.555279 6.057506 3.526657 8.491112 0.000000 1.412298 8.590665 1.421793 6.602371 2.844961 4.334584 2.555574 7.681654 2.422579 5.212722 3.303625 8.449319 0.000000 8.590665 1.412299 6.602371 1.421792 4.334586 2.844962 7.681654 2.555574 5.212721 2.422579 8.449335 3.303631 7.179432 0.000000 3.751082 6.606890 2.850753 4.977747 1.420119 2.535105 4.368680 6.303672 2.431425 3.770397 5.169761 7.238741 2.444218 5.217777 0.000000 6.606888 3.751083 4.977747 2.850753 2.535106 1.420120 6.303671 4.368681 3.770397 2.431425 7.238750 5.169759 5.217775 2.444219 3.039797 0.000000 2.472859 7.992912 2.467805 6.250144 2.461377 3.829785 3.858664 7.493196 2.802505 4.952219 4.577573 8.388510 1.413043 6.594263 1.409364 4.423518 0.000000 7.992911 2.472859 6.250145 2.467806 3.829786 2.461378 7.493195 3.858665 4.952219 2.802505 8.388522 4.577577 6.594263 1.413044 4.423519 1.409365 5.819545 0.000000 4.423379 10.922656 3.929119 8.542593 6.184127 7.287009 2.571024 8.893059 4.859576 7.280386 1.543043 9.311823 4.692925 9.676084 6.663266 8.609614 6.035255 9.708834 0.000000 10.922641 4.423391 8.542578 3.929119 7.287001 6.184122 8.893040 2.571025 7.280372 4.859570 9.311828 1.543043 9.676071 4.692930 8.609607 6.663266 9.708824 6.035259 9.977753 0.000000 2.584882 9.845703 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                  </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="5.000564"
                                 y3="-1.089687"
                                 z3="-0.044943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.00057"
                                 y3="-1.089686"
                                 z3="0.044937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.893063"
                                 y3="0.042333"
                                 z3="-0.368272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.893068"
                                 y3="0.042332"
                                 z3="0.368275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.744813"
                                 y3="-1.16701"
                                 z3="-0.003627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.744817"
                                 y3="-1.16701"
                                 z3="0.003631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.650664"
                                 y3="1.306546"
                                 z3="-0.731644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.650669"
                                 y3="1.306546"
                                 z3="0.731647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.481709"
                                 y3="-0.001051"
                                 z3="-0.354388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.481714"
                                 y3="-0.001053"
                                 z3="0.354393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.21474"
                                 y3="2.05311"
                                 z3="0.510674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.214723"
                                 y3="2.053121"
                                 z3="-0.510674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.589658"
                                 y3="-1.147157"
                                 z3="-0.0199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.589663"
                                 y3="-1.147156"
                                 z3="0.019898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.481884"
                                 y3="-2.331869"
                                 z3="0.337794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.481888"
                                 y3="-2.331869"
                                 z3="-0.337794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.891199"
                                 y3="-2.325146"
                                 z3="0.328219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.891204"
                                 y3="-2.325146"
                                 z3="-0.328222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.987423"
                                 y3="3.330568"
                                 z3="0.12075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.987407"
                                 y3="3.33058"
                                 z3="-0.120752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.499749"
                                 y3="1.056143"
                                 z3="-1.396317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.9826"
                                 y3="1.990613"
                                 z3="-1.290482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.499766"
                                 y3="1.056141"
                                 z3="1.396304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.982611"
                                 y3="1.990605"
                                 z3="1.290501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.938687"
                                 y3="0.901682"
                                 z3="-0.659764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.938693"
                                 y3="0.90168"
                                 z3="0.659773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.378517"
                                 y3="2.309769"
                                 z3="1.190738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.880372"
                                 y3="1.365189"
                                 z3="1.064648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.378488"
                                 y3="2.309782"
                                 z3="-1.190723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.880348"
                                 y3="1.365208"
                                 z3="-1.064664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.954286"
                                 y3="-3.241318"
                                 z3="0.644994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.954291"
                                 y3="-3.241317"
                                 z3="-0.644995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.443592"
                                 y3="-3.2336"
                                 z3="0.6040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.443597"
                                 y3="-3.233599"
                                 z3="-0.604006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.846062"
                                 y3="3.088963"
                                 z3="-0.533826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.337593"
                                 y3="4.040585"
                                 z3="-0.425696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.379581"
                                 y3="3.85085"
                                 z3="1.013957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.846057"
                                 y3="3.088974"
                                 z3="0.533809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.337582"
                                 y3="4.04059"
                                 z3="0.425708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.379549"
                                 y3="3.850869"
                                 z3="-1.01396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.387319"
                                 y3="-1.973418"
                                 z3="0.173905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.387324"
                                 y3="-1.973415"
                                 z3="-0.173915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C18H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22O2/c1-3-5-15-11-13(7-9-17(15)19)14-8-10-18(20)16(12-14)6-4-2/h7-12,19-20H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,11,12,7,8,15,16,17,18,9,10,5,6,3,4,13,14,1,2/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:42OOC3C3C3C3CCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s3s5;s4s6;s7;s8;s1s3;s2s4;s5;s6;s13s15;s14s16;s11;s12;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5172768 0.1485293 0.1180402</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= 11404 LenP2D= 35648.</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= 4.17D-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= 237 237 237 237 237 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">-848.041968760853</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.168297038914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126328278061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.424220201718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255923162804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.431975417949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007755216231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.444167840164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012192422215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.445882579639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001714739475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.445966019562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083439922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.445971773998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005754437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.445831416159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000140357839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.445831410511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.445831685474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000274963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.445831801605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.445831817740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.445831818401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.445831818548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-848.445831818533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-848.445831819</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">8.440265366323e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.838411568566e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.714122684670e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=454274513.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200578 IEndB=      200578 NGot=   939524096 MDV=   492602524</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602524 LenY=   492542547</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29890 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    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= 939523428 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=454086283.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 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= 6.91D+02 2.06D+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= 1.53D+02 3.64D+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= 3.66D-01 5.70D-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= 7.12D-05 7.46D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.49D-08 9.79D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.65D-12 1.05D-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= 1.20D-15 3.28D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 581 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 217.84 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">316.425 0.000 220.300 0.304 0.000 116.790</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">555.038 0.000 399.292 -1.825 0.000 192.782</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">PT3345.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Dec  6 03:49:32 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.79171 -18.79171 -9.96164 -9.96164 -9.90789 -9.90788 -9.90778 -9.90764 -9.90686 -9.90686 -9.90305 -9.90304 -9.89848 -9.89847 -9.88760 -9.88759 -9.88243 -9.88243 -9.87447 -9.87447 -0.96774 -0.96773 -0.78553 -0.76865 -0.72013 -0.71081 -0.69202 -0.67279 -0.66916 -0.64560 -0.60710 -0.60117 -0.57602 -0.55116 -0.54789 -0.52587 -0.51453 -0.49685 -0.48993 -0.48150 -0.44772 -0.43161 -0.41732 -0.39555 -0.39418 -0.38889 -0.38665 -0.37726 -0.37358 -0.36719 -0.36405 -0.36074 -0.34661 -0.34111 -0.33719 -0.32849 -0.32373 -0.31336 -0.31133 -0.30801 -0.30499 -0.30381 -0.28985 -0.28747 -0.27935 -0.27565 -0.27553 -0.27197 -0.26911 -0.22140 -0.21638 -0.20668 -0.17388</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.04576 -0.03708 -0.03080 0.00614 0.03150 0.03177 0.08594 0.08728 0.09345 0.10109 0.10646 0.10787 0.11254 0.11972 0.12945 0.13026 0.14074 0.15102 0.15308 0.15673 0.15822 0.16354 0.16468 0.16683 0.17685 0.18511 0.18659 0.19087 0.19369 0.19588 0.20487 0.21252 0.21759 0.22116 0.22267 0.22358 0.23708 0.24026 0.24420 0.24880 0.24947 0.25790 0.26705 0.27036 0.27802 0.28356 0.29004 0.29228 0.29937 0.30545 0.30593 0.31659 0.31885 0.32385 0.33337 0.33496 0.33939 0.34607 0.35432 0.35851 0.37212 0.37350 0.38387 0.38868 0.39078 0.39501 0.39669 0.39795 0.40986 0.41100 0.41413 0.41660 0.42555 0.43659 0.44433 0.45434 0.46081 0.46208 0.47983 0.48114 0.48285 0.48548 0.50746 0.51170 0.53404 0.54196 0.55664 0.56565 0.57827 0.58730 0.60247 0.62324 0.62600 0.62601 0.64651 0.64827 0.65846 0.66820 0.67881 0.72572 0.72910 0.73074 0.73642 0.74078 0.80648 0.82967 0.83814 0.84385 0.87310 0.87715 0.88864 0.89932 0.92109 0.93846 0.94976 0.95824 0.96491 0.97772 0.99573 0.99668 1.03799 1.03950 1.04967 1.05121 1.07629 1.08399 1.08813 1.09729 1.11720 1.12375 1.12914 1.13666 1.13973 1.14730 1.14898 1.17202 1.19464 1.19876 1.21187 1.22543 1.25495 1.27958 1.28053 1.33791 1.36459 1.43555 1.43869 1.47294 1.47477 1.72315 1.73551 22.30292 22.42658 22.53369 22.55795 22.56682 22.58448 22.59093 22.64806 22.65554 22.65912 22.67046 22.68171 22.68525 22.72061 22.72760 22.73795 22.79134 22.82158 41.52178 41.52525</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">-0.436679 -0.436679 0.402366 0.402365 0.352560 0.352559 -0.515738 -0.515738 -0.590782 -0.590781 -0.370351 -0.370351 0.112458 0.112457 -0.395483 -0.395484 -0.407189 -0.407189 -0.692054 -0.692054 0.216940 0.198500 0.216940 0.198501 0.246502 0.246502 0.203142 0.232880 0.203142 0.232879 0.236962 0.236962 0.213228 0.213228 0.213183 0.207372 0.218152 0.213183 0.207372 0.218153 0.354034 0.354034</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">-0.082645 -0.082645 0.402366 0.402365 0.352560 0.352559 -0.100298 -0.100297 -0.344281 -0.344279 0.065670 0.065670 0.112458 0.112457 -0.158522 -0.158522 -0.193961 -0.193961 -0.053347 -0.053346</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.21410492e-06 -9.63860987e-01 -4.01036804e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.16425210e+02 2.99125196e-05 2.20299577e+02 3.03659562e-01 5.50475373e-05 1.16790319e+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">-6.7178 -4.8693 -4.1953 -0.0007 -0.0006 0.0006 26.2598 28.4308 36.2627</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">26.1849 28.3917 36.1551 60.6670 82.4506 88.1291 95.4099 98.0100 111.9898 150.5608 202.8298 230.1890 232.8888 244.4836 260.4144 274.6049 280.3574 283.6637 313.8526 326.6837 353.7791 355.8295 362.4101 392.2087 446.5301 456.5476 465.9120 483.8724 548.6225 574.5921 583.3862 611.3613 656.7965 669.1637 732.3951 735.4258 742.1567 745.0920 762.9407 764.1332 796.4093 808.1194 843.0613 869.4434 871.0003 876.1657 889.0097 906.0589 919.5327 926.0518 927.0722 940.8502 1032.9185 1049.2913 1051.5641 1068.5251 1085.5772 1093.9382 1094.0978 1099.4726 1103.5676 1164.2747 1171.4618 1190.2069 1210.0912 1226.5325 1227.4060 1241.1556 1245.3527 1280.3190 1280.3300 1287.3643 1288.5912 1301.8196 1307.3005 1309.0945 1339.3753 1340.4470 1369.4049 1384.4417 1387.1599 1387.1832 1422.8717 1423.1978 1464.1631 1464.3319 1475.0879 1475.1687 1477.2189 1477.2458 1486.6930 1486.7400 1491.6920 1513.1079 1595.2287 1603.6067 1614.1053 1617.7441 2970.6588 2970.7426 2979.5561 2979.7028 2988.3867 2988.4913 3028.3936 3028.4097 3049.4602 3049.5297 3070.6597 3070.6770 3073.8921 3074.1056 3107.0437 3107.9176 3123.0778 3128.3472 3145.2759 3149.6659 3579.9779 3580.2813</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">3.5906 3.8042 3.1312 5.1789 1.7703 1.9227 3.7780 3.2068 3.4790 5.4875 4.6287 1.3638 1.1431 2.8862 2.8980 3.6617 2.7865 2.9486 3.7448 3.4651 1.1074 1.2293 4.1534 5.4532 3.3627 3.2556 3.1264 3.9178 6.0382 3.7104 3.9616 5.6589 4.6469 5.0267 3.2003 2.4822 1.4274 1.5817 2.7485 2.8327 1.4325 1.5179 3.7340 1.2963 1.3048 2.0593 2.0839 1.5285 1.6020 1.3460 1.3949 2.9537 2.0649 2.7819 3.0611 2.0306 1.8668 1.9743 2.0038 1.6902 1.7042 1.1632 1.2281 1.6862 2.1059 1.3876 1.3579 2.5304 2.3142 1.2964 1.2955 1.3005 1.2537 1.8036 1.2235 1.6991 1.4532 1.4427 4.1641 7.0064 1.2215 1.2133 3.2574 4.9754 1.1173 1.1442 1.0569 1.0566 1.0467 1.0468 1.0813 1.0870 2.6264 3.1048 6.1794 6.9466 6.3868 6.8035 1.0355 1.0355 1.0590 1.0590 1.0621 1.0621 1.0978 1.0978 1.1023 1.1023 1.0991 1.0991 1.1022 1.1022 1.0884 1.0888 1.0910 1.0903 1.0951 1.0942 1.0659 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0015 0.0018 0.0024 0.0112 0.0071 0.0088 0.0203 0.0181 0.0257 0.0733 0.1122 0.0426 0.0365 0.1016 0.1158 0.1627 0.1290 0.1398 0.2173 0.2179 0.0817 0.0917 0.3214 0.4942 0.3950 0.3998 0.3999 0.5404 1.0708 0.7218 0.7944 1.2462 1.1811 1.3262 1.0114 0.7910 0.4632 0.5174 0.9426 0.9745 0.5353 0.5841 1.5637 0.5773 0.5832 0.9314 0.9704 0.7393 0.7981 0.6801 0.7064 1.5405 1.2980 1.8046 1.9944 1.3660 1.2962 1.3920 1.4132 1.2038 1.2228 0.9290 0.9930 1.4074 1.8169 1.2299 1.2053 2.2966 2.1146 1.2521 1.2512 1.2698 1.2266 1.8009 1.2320 1.7156 1.5359 1.5273 4.6008 7.9121 1.3848 1.3756 3.8855 5.9376 1.4112 1.4455 1.3549 1.3547 1.3458 1.3459 1.4081 1.4156 3.4433 4.1881 9.2649 10.5249 9.8039 10.4906 5.3838 5.3842 5.5394 5.5400 5.5886 5.5891 5.9319 5.9319 6.0392 6.0395 6.1059 6.1060 6.1360 6.1370 6.1905 6.1962 6.2695 6.2869 6.3827 6.3958 8.0489 8.0507</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.0790 0.0464 0.7439 0.5034 0.1183 0.0529 0.0057 2.9849 0.0797 0.0402 0.6596 0.0213 0.2804 0.0303 0.9342 2.3317 7.9531 0.2890 0.1627 19.7941 16.1676 213.5575 13.0470 0.1049 2.8745 18.8076 0.4515 1.7418 35.9681 12.4657 0.2453 0.2886 1.9294 1.1418 2.7367 0.0360 4.3404 2.8567 28.6069 1.1529 87.7600 7.9390 18.1817 3.3095 4.6308 4.4507 18.5046 4.5247 1.2573 3.1820 0.1590 0.2902 8.3006 0.3679 0.9321 8.8874 66.9481 25.3416 19.0175 346.1456 0.2891 48.5750 9.7303 0.1986 33.1809 1.8531 0.0896 131.1186 0.1006 21.0655 0.5623 0.0001 5.4306 2.3456 40.3572 5.3507 0.0466 0.7121 9.5193 21.7323 5.2654 12.4690 78.4425 0.1833 1.5159 3.3484 2.0079 4.8050 3.8430 19.9252 0.0220 31.9192 162.3662 0.0802 1.1535 2.0683 3.0602 18.0217 33.1426 58.4425 5.7341 15.4342 10.0495 95.2819 4.6130 0.2656 1.3692 1.0969 8.7421 97.7013 93.8999 45.0612 43.3685 13.7747 6.8845 14.3976 3.5348 18.0889 84.2705 6.0357</array>
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      </module>
   </module>
</module>
