<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.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">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C 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 H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="52">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.904332"
                        y3="0.669144"
                        z3="-1.750991"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.99083"
                        y3="-1.125341"
                        z3="-0.975476"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.036013"
                        y3="0.872845"
                        z3="0.222485"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-5.109979"
                        y3="0.848181"
                        z3="0.109737"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.035193"
                        y3="0.850749"
                        z3="1.141741"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.680977"
                        y3="1.078609"
                        z3="-0.331443"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.99522"
                        y3="2.071894"
                        z3="0.039304"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.846011"
                        y3="-0.423844"
                        z3="-0.233388"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.613256"
                        y3="-0.374109"
                        z3="1.865251"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.864865"
                        y3="0.068788"
                        z3="-1.03158"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.39032"
                        y3="-0.584348"
                        z3="2.352389"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.050422"
                        y3="-1.843083"
                        z3="3.090061"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.257217"
                        y3="0.379266"
                        z3="2.183933"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.935493"
                        y3="-0.174396"
                        z3="-2.370115"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.123643"
                        y3="-0.596946"
                        z3="-1.390319"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.127388"
                        y3="0.301559"
                        z3="-1.041564"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.109192"
                        y3="-1.859635"
                        z3="-0.811818"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.099774"
                        y3="-0.059438"
                        z3="-0.124812"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.089317"
                        y3="-2.215113"
                        z3="0.104841"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.086949"
                        y3="-1.321091"
                        z3="0.457459"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.360119"
                        y3="0.602222"
                        z3="0.048388"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.834222"
                        y3="-0.327704"
                        z3="-0.869589"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.248926"
                        y3="1.345277"
                        z3="0.81635"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.203229"
                        y3="-0.509685"
                        z3="-1.006018"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.611908"
                        y3="1.156477"
                        z3="0.662549"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.098199"
                        y3="0.225944"
                        z3="-0.245515"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.961146"
                        y3="1.764263"
                        z3="1.72688"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.429707"
                        y3="2.099642"
                        z3="-0.594187"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.412988"
                        y3="2.195236"
                        z3="-0.96133"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.453092"
                        y3="2.985501"
                        z3="0.286809"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.828094"
                        y3="1.982983"
                        z3="0.739169"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.698681"
                        y3="-0.541461"
                        z3="0.438449"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.230916"
                        y3="-1.315082"
                        z3="-0.161638"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.236041"
                        y3="-0.373842"
                        z3="-1.251432"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.366647"
                        y3="-1.140677"
                        z3="2.014406"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.69862"
                        y3="-1.62617"
                        z3="4.102238"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.241161"
                        y3="-2.377003"
                        z3="2.584484"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.903048"
                        y3="-2.517249"
                        z3="3.166651"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.543922"
                        y3="1.29209"
                        z3="1.665645"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.444668"
                        y3="-0.08152"
                        z3="1.615876"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.83731"
                        y3="0.661038"
                        z3="3.15287"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.500687"
                        y3="0.435602"
                        z3="-3.16196"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.410108"
                        y3="-1.041706"
                        z3="-2.831676"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.157587"
                        y3="1.291377"
                        z3="-1.481052"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.676917"
                        y3="-2.557407"
                        z3="-1.064619"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.071747"
                        y3="-3.197721"
                        z3="0.557691"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.84695"
                        y3="-1.596824"
                        z3="1.177709"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.150019"
                        y3="-0.903862"
                        z3="-1.478604"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.864496"
                        y3="2.067959"
                        z3="1.524166"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.568333"
                        y3="-1.233777"
                        z3="-1.722633"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.298496"
                        y3="1.739226"
                        z3="1.262587"/>
                  <atom elementType="H"
                        id="a52"
                        x3="8.163278"
                        y3="0.077928"
                        z3="-0.36025"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-1.9043,.6691,-1.751;-2.9908,-1.1253,-.9755;3.036,.8728,.2225;-5.11,.8482,.1097;-4.0352,.8507,1.1417;-3.681,1.0786,-.3314;-5.9952,2.0719,.0393;-5.846,-.4238,-.2334;-3.6133,-.3741,1.8653;-2.8649,.0688,-1.0316;-2.3903,-.5843,2.3524;-2.0504,-1.8431,3.0901;-1.2572,.3793,2.1839;-.9355,-.1744,-2.3701;.1236,-.5969,-1.3903;1.1274,.3016,-1.0416;.1092,-1.8596,-.8118;2.0998,-.0594,-.1248;1.0893,-2.2151,.1048;2.0869,-1.3211,.4575;4.3601,.6022,.0484;4.8342,-.3277,-.8696;5.2489,1.3453,.8164;6.2032,-.5097,-1.006;6.6119,1.1565,.6625;7.0982,.2259,-.2455;-3.9611,1.7643,1.7269;-3.4297,2.0996,-.5942;-6.413,2.1952,-.9613;-5.4531,2.9855,.2868;-6.8281,1.983,.7392;-6.6987,-.5415,.4384;-5.2309,-1.3151,-.1616;-6.236,-.3738,-1.2514;-4.3666,-1.1407,2.0144;-1.6986,-1.6262,4.1022;-1.2412,-2.377,2.5845;-2.903,-2.5172,3.1667;-1.5439,1.2921,1.6656;-.4447,-.0815,1.6159;-.8373,.661,3.1529;-.5007,.4356,-3.162;-1.4101,-1.0417,-2.8317;1.1576,1.2914,-1.4811;-.6769,-2.5574,-1.0646;1.0717,-3.1977,.5577;2.847,-1.5968,1.1777;4.15,-.9039,-1.4786;4.8645,2.068,1.5242;6.5683,-1.2338,-1.7226;7.2985,1.7392,1.2626;8.1633,.0779,-.3603;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1560</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">188</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1170</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2269.8784011108 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.366e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.556 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.535 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.103 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.90433217"
                                 y3="0.66914437"
                                 z3="-1.75099104">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.99082986"
                                 y3="-1.12534072"
                                 z3="-0.97547608">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.03601304"
                                 y3="0.87284535"
                                 z3="0.22248515">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-5.10997886"
                                 y3="0.84818118"
                                 z3="0.10973743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.03519258"
                                 y3="0.85074894"
                                 z3="1.14174114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.68097682"
                                 y3="1.07860911"
                                 z3="-0.33144341">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.99522029"
                                 y3="2.07189396"
                                 z3="0.03930422">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.84601092"
                                 y3="-0.42384437"
                                 z3="-0.23338797">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.61325627"
                                 y3="-0.37410872"
                                 z3="1.86525054">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.86486506"
                                 y3="0.06878826"
                                 z3="-1.03157981">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.39031966"
                                 y3="-0.58434761"
                                 z3="2.35238922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.05042239"
                                 y3="-1.84308273"
                                 z3="3.09006113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.25721743"
                                 y3="0.37926637"
                                 z3="2.18393269">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.93549338"
                                 y3="-0.17439551"
                                 z3="-2.37011486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.12364285"
                                 y3="-0.59694591"
                                 z3="-1.39031911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.12738792"
                                 y3="0.30155912"
                                 z3="-1.0415638">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.10919214"
                                 y3="-1.85963475"
                                 z3="-0.81181796">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.09977418"
                                 y3="-0.05943808"
                                 z3="-0.12481198">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.08931672"
                                 y3="-2.21511264"
                                 z3="0.10484137">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.08694935"
                                 y3="-1.32109062"
                                 z3="0.45745911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.36011888"
                                 y3="0.60222165"
                                 z3="0.04838784">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.83422243"
                                 y3="-0.32770357"
                                 z3="-0.86958925">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.24892618"
                                 y3="1.34527712"
                                 z3="0.81634952">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.20322857"
                                 y3="-0.50968504"
                                 z3="-1.00601818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.61190802"
                                 y3="1.15647705"
                                 z3="0.66254866">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.09819931"
                                 y3="0.22594384"
                                 z3="-0.24551514">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.96114592"
                                 y3="1.76426257"
                                 z3="1.72687966">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.42970675"
                                 y3="2.09964226"
                                 z3="-0.59418651">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.41298818"
                                 y3="2.19523602"
                                 z3="-0.96132983">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.45309199"
                                 y3="2.98550095"
                                 z3="0.2868085">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.82809437"
                                 y3="1.98298303"
                                 z3="0.73916866">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.69868093"
                                 y3="-0.54146114"
                                 z3="0.43844947">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.23091576"
                                 y3="-1.31508189"
                                 z3="-0.16163805">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.23604097"
                                 y3="-0.37384209"
                                 z3="-1.25143172">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.36664717"
                                 y3="-1.14067674"
                                 z3="2.01440591">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.6986198"
                                 y3="-1.62617013"
                                 z3="4.10223804">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.2411608"
                                 y3="-2.37700307"
                                 z3="2.58448444">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.90304759"
                                 y3="-2.51724891"
                                 z3="3.16665147">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.54392227"
                                 y3="1.29208967"
                                 z3="1.66564508">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.4446684"
                                 y3="-0.08151984"
                                 z3="1.61587578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.83730956"
                                 y3="0.66103837"
                                 z3="3.15287028">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.50068707"
                                 y3="0.43560167"
                                 z3="-3.16196045">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.41010826"
                                 y3="-1.0417057"
                                 z3="-2.83167572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.15758685"
                                 y3="1.29137682"
                                 z3="-1.48105168">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.67691669"
                                 y3="-2.55740674"
                                 z3="-1.06461859">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.07174689"
                                 y3="-3.19772147"
                                 z3="0.5576909">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.84695037"
                                 y3="-1.59682392"
                                 z3="1.17770893">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.15001873"
                                 y3="-0.90386223"
                                 z3="-1.47860406">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.86449551"
                                 y3="2.0679594"
                                 z3="1.52416562">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.56833273"
                                 y3="-1.23377731"
                                 z3="-1.72263313">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.29849631"
                                 y3="1.73922619"
                                 z3="1.26258735">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.16327791"
                                 y3="0.07792759"
                                 z3="-0.36024959">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C23H26O3">
                           <atomArray count="23 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-1.9043,.6691,-1.751;-2.9908,-1.1253,-.9755;3.036,.8728,.2225;-5.11,.8482,.1097;-4.0352,.8507,1.1417;-3.681,1.0786,-.3314;-5.9952,2.0719,.0393;-5.846,-.4238,-.2334;-3.6133,-.3741,1.8653;-2.8649,.0688,-1.0316;-2.3903,-.5843,2.3524;-2.0504,-1.8431,3.0901;-1.2572,.3793,2.1839;-.9355,-.1744,-2.3701;.1236,-.5969,-1.3903;1.1274,.3016,-1.0416;.1092,-1.8596,-.8118;2.0998,-.0594,-.1248;1.0893,-2.2151,.1048;2.0869,-1.3211,.4575;4.3601,.6022,.0484;4.8342,-.3277,-.8696;5.2489,1.3453,.8163;6.2032,-.5097,-1.006;6.6119,1.1565,.6625;7.0982,.2259,-.2455;-3.9611,1.7643,1.7269;-3.4297,2.0996,-.5942;-6.413,2.1952,-.9613;-5.4531,2.9855,.2868;-6.8281,1.983,.7392;-6.6987,-.5415,.4384;-5.2309,-1.3151,-.1616;-6.236,-.3738,-1.2514;-4.3666,-1.1407,2.0144;-1.6986,-1.6262,4.1022;-1.2412,-2.377,2.5845;-2.903,-2.5172,3.1667;-1.5439,1.2921,1.6656;-.4447,-.0815,1.6159;-.8373,.661,3.1529;-.5007,.4356,-3.162;-1.4101,-1.0417,-2.8317;1.1576,1.2914,-1.4811;-.6769,-2.5574,-1.0646;1.0717,-3.1977,.5577;2.847,-1.5968,1.1777;4.15,-.9039,-1.4786;4.8645,2.068,1.5242;6.5683,-1.2338,-1.7226;7.2985,1.7392,1.2626;8.1633,.0779,-.3602;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.904332"
                        y3="0.669144"
                        z3="-1.750991"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.99083"
                        y3="-1.125341"
                        z3="-0.975476"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.036013"
                        y3="0.872845"
                        z3="0.222485"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-5.109979"
                        y3="0.848181"
                        z3="0.109737"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.035193"
                        y3="0.850749"
                        z3="1.141741"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.680977"
                        y3="1.078609"
                        z3="-0.331443"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.99522"
                        y3="2.071894"
                        z3="0.039304"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.846011"
                        y3="-0.423844"
                        z3="-0.233388"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.613256"
                        y3="-0.374109"
                        z3="1.865251"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.864865"
                        y3="0.068788"
                        z3="-1.03158"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.39032"
                        y3="-0.584348"
                        z3="2.352389"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.050422"
                        y3="-1.843083"
                        z3="3.090061"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.257217"
                        y3="0.379266"
                        z3="2.183933"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.935493"
                        y3="-0.174396"
                        z3="-2.370115"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.123643"
                        y3="-0.596946"
                        z3="-1.390319"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.127388"
                        y3="0.301559"
                        z3="-1.041564"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.109192"
                        y3="-1.859635"
                        z3="-0.811818"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.099774"
                        y3="-0.059438"
                        z3="-0.124812"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.089317"
                        y3="-2.215113"
                        z3="0.104841"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.086949"
                        y3="-1.321091"
                        z3="0.457459"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.360119"
                        y3="0.602222"
                        z3="0.048388"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.834222"
                        y3="-0.327704"
                        z3="-0.869589"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.248926"
                        y3="1.345277"
                        z3="0.81635"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.203229"
                        y3="-0.509685"
                        z3="-1.006018"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.611908"
                        y3="1.156477"
                        z3="0.662549"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.098199"
                        y3="0.225944"
                        z3="-0.245515"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.961146"
                        y3="1.764263"
                        z3="1.72688"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.429707"
                        y3="2.099642"
                        z3="-0.594187"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.412988"
                        y3="2.195236"
                        z3="-0.96133"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.453092"
                        y3="2.985501"
                        z3="0.286809"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.828094"
                        y3="1.982983"
                        z3="0.739169"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.698681"
                        y3="-0.541461"
                        z3="0.438449"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.230916"
                        y3="-1.315082"
                        z3="-0.161638"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.236041"
                        y3="-0.373842"
                        z3="-1.251432"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.366647"
                        y3="-1.140677"
                        z3="2.014406"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.69862"
                        y3="-1.62617"
                        z3="4.102238"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.241161"
                        y3="-2.377003"
                        z3="2.584484"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.903048"
                        y3="-2.517249"
                        z3="3.166651"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.543922"
                        y3="1.29209"
                        z3="1.665645"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.444668"
                        y3="-0.08152"
                        z3="1.615876"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.83731"
                        y3="0.661038"
                        z3="3.15287"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.500687"
                        y3="0.435602"
                        z3="-3.16196"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.410108"
                        y3="-1.041706"
                        z3="-2.831676"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.157587"
                        y3="1.291377"
                        z3="-1.481052"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.676917"
                        y3="-2.557407"
                        z3="-1.064619"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.071747"
                        y3="-3.197721"
                        z3="0.557691"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.84695"
                        y3="-1.596824"
                        z3="1.177709"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.150019"
                        y3="-0.903862"
                        z3="-1.478604"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.864496"
                        y3="2.067959"
                        z3="1.524166"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.568333"
                        y3="-1.233777"
                        z3="-1.722633"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.298496"
                        y3="1.739226"
                        z3="1.262587"/>
                  <atom elementType="H"
                        id="a52"
                        x3="8.163278"
                        y3="0.077928"
                        z3="-0.36025"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2269.87840111</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3387.72260698</scalar>
                  <scalar dataType="xsd:double"
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                          units="nonsi:hartree">-6028.69008244</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2640.96747547</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2230.70091072</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1112.85670486</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00448171</scalar>
                  <list id="dftcomponents">
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                     <scalar dataType="xsd:double" dictRef="cc:betae">94.000286126532</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">188.000572253064</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.233138801573</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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17.0890 17.2091 17.4195 17.4548 17.5520 17.6133 17.9179 18.0390 18.2260 18.3624 18.4038 18.5499 18.5928 18.7919 19.0942 19.2046 19.3122 19.6116 19.6984 19.8972 20.0052 20.0226 20.1722 20.2763 20.3917 20.4821 20.7006 20.7176 20.8962 21.0079 21.1004 21.1383 21.2755 21.3792 21.5907 21.6717 21.7842 21.8405 22.1243 22.1346 22.4701 22.6172 22.7187 22.7727 22.9546 23.0451 23.3536 23.4445 23.6751 23.8099 24.0145 24.1184 24.3701 24.5153 24.6022 24.6237 24.7063 24.7729 24.9840 25.1098 25.1436 25.3371 25.5558 25.6144 25.6301 25.8768 26.1043 26.1930 26.3340 26.5136 26.9153 27.1137 27.2983 27.3391 27.4441 27.5733 27.7656 28.0205 28.1536 28.1969 28.2859 28.3130 28.5943 28.6407 28.7682 28.8985 29.0530 29.0687 29.2592 29.2985 29.4326 29.4757 29.6651 29.6960 29.7855 29.9436 30.0634 30.1736 30.2950 30.4355 30.5808 30.6836 30.8443 30.8812 31.0625 31.1947 31.2463 31.4415 31.5767 31.6143 31.7705 31.8707 32.1752 32.2794 32.2993 32.4185 32.5893 32.7086 32.8784 33.0300 33.0976 33.2180 33.2936 33.4398 33.5628 33.8668 33.9569 34.0679 34.1242 34.3004 34.3669 34.5526 34.7426 34.9107 34.9876 35.1055 35.3037 35.3240 35.5618 35.6654 35.7283 35.8795 36.1257 36.1801 36.2461 36.6194 36.6973 36.8372 36.9772 37.2186 37.2535 37.2966 37.5026 37.6045 37.6797 37.7257 37.9202 37.9616 38.1152 38.1878 38.2425 38.4897 38.5801 38.7270 38.8113 39.1085 39.1853 39.2991 39.3934 39.4265 39.6183 39.7149 39.8450 39.8796 40.1739 40.3331 40.3935 40.5124 40.6094 40.7794 40.9171 41.1089 41.2113 41.3705 41.5074 41.5680 41.7472 41.9743 42.0353 42.1093 42.3189 42.3351 42.3953 42.6895 42.7386 42.9358 42.9791 43.1328 43.2076 43.4342 43.5397 43.5694 43.6646 43.7246 43.9011 43.9886 44.0350 44.3105 44.3927 44.5320 44.6154 44.8387 45.0158 45.1300 45.1654 45.3440 45.3813 45.5466 45.5676 45.6708 45.7851 45.9811 46.1580 46.3898 46.5301 46.5719 46.7919 47.0547 47.1523 47.2299 47.3045 47.5214 47.6451 47.8551 48.0643 48.1405 48.4319 48.5444 48.7188 48.8816 49.0488 49.1024 49.3522 49.4325 49.5982 49.7288 49.8285 49.9900 50.2576 50.6004 50.6828 50.8699 51.2325 51.4581 51.5771 51.8294 52.0651 52.1853 52.3383 52.5803 52.8489 52.8831 53.1468 53.3685 53.4891 53.6283 53.9443 54.3917 54.6343 54.7422 55.2337 55.3735 55.7603 56.0249 56.1658 56.3957 56.4481 56.8307 56.8695 56.9962 57.0978 57.2515 57.7181 57.8734 58.1957 58.2842 58.3501 58.6466 59.0642 59.2507 59.4746 59.7075 59.8531 59.9827 60.3434 60.7976 61.0020 61.2998 61.4925 61.7129 61.9509 62.2611 62.4864 63.0236 63.0720 63.2914 63.5420 63.6190 63.8480 64.0444 64.1944 64.3044 64.5007 64.7528 64.9948 65.1421 65.6333 65.8528 66.1471 66.1638 66.2878 66.7003 66.8479 67.1117 67.2286 67.4357 67.6123 67.7605 68.0808 68.2017 68.6790 68.9854 69.1844 69.4157 70.0239 70.2577 70.6149 70.7731 70.9816 71.2598 71.6473 71.8063 72.0776 72.2380 72.2632 72.3550 72.6841 72.9615 73.3664 73.5319 73.7172 74.1361 74.1787 74.4073 74.6107 74.6800 74.7916 75.0841 75.2141 75.4079 75.6861 75.8660 76.1130 76.1568 76.2031 76.3855 76.5338 76.8170 77.0242 77.0459 77.2722 77.4561 77.6088 77.6343 78.0839 78.1547 78.1961 78.3472 78.5157 78.7224 78.8461 79.0259 79.1066 79.1433 79.3260 79.3966 79.5030 79.7763 79.8367 80.0183 80.0873 80.1822 80.2614 80.3552 80.4984 80.7966 80.8611 80.8877 81.1268 81.3333 81.3894 81.5646 81.6901 81.7661 81.9953 82.0664 82.1078 82.2360 82.3432 82.3909 82.6301 82.8608 82.9142 83.0204 83.2002 83.3528 83.4570 83.6723 83.8268 84.0062 84.0345 84.1871 84.3894 84.4189 84.5859 84.6751 84.6937 84.8754 85.0385 85.2062 85.3474 85.3597 85.4378 85.5078 85.5522 85.8749 85.9111 86.0290 86.0910 86.3097 86.4089 86.5793 86.6634 86.7164 86.8740 86.9658 87.0971 87.1871 87.3498 87.4949 87.7005 87.7585 87.8645 88.0680 88.0953 88.2030 88.2201 88.4086 88.5686 88.7339 88.8165 88.9093 88.9661 89.0756 89.1978 89.3266 89.5180 89.5853 89.7482 89.9481 90.0336 90.1403 90.2234 90.3817 90.4990 90.7056 90.8166 91.0306 91.1447 91.3649 91.4171 91.4728 91.7876 91.8556 92.1301 92.1709 92.2816 92.4844 92.5310 92.6687 92.8650 93.0352 93.0762 93.1815 93.2680 93.3436 93.4298 93.4828 93.6615 93.6975 93.7528 93.9259 94.1044 94.1575 94.3781 94.4258 94.6567 94.7475 94.8227 95.0524 95.1334 95.2968 95.3011 95.4697 95.5944 95.7051 95.7416 95.9528 96.0234 96.1723 96.4002 96.4699 96.6784 96.8158 96.9324 97.0277 97.1089 97.2354 97.2863 97.6271 97.7002 97.7895 97.8696 97.9691 98.2754 98.3558 98.4157 98.4934 98.6283 98.7606 98.7676 99.0409 99.2410 99.2965 99.4901 99.6331 99.8274 99.8448 99.9599 100.1759 100.4219 100.4378 100.5248 100.7050 100.9052 101.0791 101.2183 101.3163 101.4917 101.6647 101.9392 102.1051 102.1292 102.3875 102.4031 102.6776 102.7111 102.8572 102.9129 103.1656 103.3136 103.4824 103.6436 103.8176 104.0095 104.2621 104.3111 104.6995 104.8020 104.9957 105.0342 105.0847 105.3885 105.4964 105.5589 105.7349 105.7662 106.0020 106.0842 106.2636 106.3818 106.4495 106.5107 106.6997 106.8168 106.9688 107.1205 107.2766 107.4448 107.5716 107.7366 107.8675 107.8976 108.0753 108.3572 108.4919 108.8021 108.9438 109.1592 109.2154 109.3320 109.3934 109.4373 109.5534 109.7294 110.1370 110.1588 110.2875 110.3770 110.5855 110.8171 110.9410 111.0220 111.1254 111.1449 111.3988 111.4886 111.6465 111.8273 111.9328 112.1331 112.2950 112.5500 112.7272 112.9393 113.0216 113.0955 113.2372 113.4342 113.7029 113.7368 114.0919 114.1806 114.2489 114.3542 114.5150 114.6827 114.7457 114.8844 115.0529 115.2724 115.3557 115.6764 115.7237 115.8135 115.9683 116.2319 116.3370 116.4857 116.6287 116.6778 116.7839 116.9390 117.1095 117.1289 117.2788 117.3531 117.4725 117.5063 117.7304 117.8496 117.9429 118.1987 118.2552 118.3097 118.4600 118.6381 118.7485 118.8765 118.9666 118.9866 119.1548 119.2582 119.3801 119.3991 119.5907 119.8086 119.8582 120.0030 120.1960 120.2822 120.6016 120.6587 120.9149 120.9837 121.0462 121.3245 121.4192 121.6617 121.8187 122.0216 122.4800 122.5471 122.6701 122.8853 123.0520 123.3844 123.6188 123.9082 124.0147 124.2676 124.3048 124.7686 125.0006 125.2913 125.6933 125.7930 126.0829 126.3880 126.4600 126.8399 126.9685 127.5460 127.5944 127.7493 128.1696 128.5661 128.9316 129.0854 129.1311 129.2274 129.5555 129.5810 129.6752 129.9339 130.1687 130.2331 130.3036 130.4105 130.7285 130.7689 130.8499 130.9256 131.1046 131.2025 131.5283 131.7054 131.8663 131.9396 132.1608 132.4853 132.7059 132.8894 133.2076 133.2462 133.3448 133.5130 133.8167 134.0450 134.1511 134.3950 134.7113 135.0733 135.2331 135.3110 135.6227 135.7775 135.9199 136.1514 136.6315 136.8604 136.9669 137.0883 137.5111 137.8954 138.1099 138.2084 138.4839 138.6387 138.9736 139.0538 139.3855 139.6824 140.2491 140.7618 140.9821 141.1330 141.2116 141.6582 141.7164 142.0778 142.1572 142.4358 143.3056 143.7920 144.0157 144.1405 144.2683 144.4752 144.8332 145.1720 145.2870 145.4409 145.4973 145.6905 145.7145 145.9013 146.2007 146.4096 146.4749 146.6753 146.7871 146.9322 147.2111 147.6280 147.8273 148.0739 148.1016 148.2544 148.3402 148.6159 148.8257 149.0830 149.4279 149.5047 149.5533 149.9009 150.1444 150.2858 150.3942 150.4775 150.7621 151.1014 151.1263 151.4268 151.6788 151.9531 152.3583 152.4718 152.8487 152.9791 153.1877 153.3930 153.6731 154.2028 154.5570 154.7069 155.0455 155.3231 155.5569 155.8906 155.9276 156.6207 156.9787 157.2964 157.4857 157.6181 157.6297 157.7685 158.3570 158.6660 159.2491 159.4360 159.5583 159.6959 160.0611 160.0989 160.5851 160.6303 161.2520 161.5497 162.1370 163.2942 164.0954 165.0777 165.7465 166.2084 166.9354 169.0195 170.4910 171.4968 171.8063 172.8518 173.4819 175.0732 177.0026 178.1485 179.7318 180.1551 181.6211 182.8807 184.9306 186.8109 187.1221 187.5646 189.9985 190.1061 191.9219 193.0948 193.9663 196.3719 197.1257 199.9074 201.9761 205.3499 206.8352 207.2740 618.4848 622.3490 623.3752 625.5470 631.5476 632.1447 632.9096 634.0147 634.2963 635.3373 635.9275 636.8459 636.9555 638.1811 639.9342 642.9388 643.5243 645.5595 647.7850 650.8706 652.1051 657.5304 658.2812 1202.7704 1211.6886 1215.6178</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C 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 H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="52">-0.265689 -0.389109 -0.300415 0.137539 -0.053412 -0.113254 -0.243831 -0.281367 -0.186120 0.355910 0.003431 -0.207972 -0.214210 0.045301 -0.012147 -0.197226 -0.096212 0.189947 -0.151220 -0.131318 0.258249 -0.157846 -0.217803 -0.129734 -0.089292 -0.148514 0.094388 0.082639 0.089824 0.070530 0.087886 0.086971 0.106150 0.084957 0.081488 0.084105 0.081056 0.078232 0.084653 0.051045 0.097038 0.106729 0.107183 0.110662 0.123372 0.129855 0.134180 0.128410 0.123039 0.125033 0.123311 0.123579</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C 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 H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="52">8.2657 8.3891 8.3004 5.8625 6.0534 6.1133 6.2438 6.2814 6.1861 5.6441 5.9966 6.2080 6.2142 5.9547 6.0121 6.1972 6.0962 5.8101 6.1512 6.1313 5.7418 6.1578 6.2178 6.1297 6.0893 6.1485 0.9056 0.9174 0.9102 0.9295 0.9121 0.9130 0.8939 0.9150 0.9185 0.9159 0.9189 0.9218 0.9153 0.9490 0.9030 0.8933 0.8928 0.8893 0.8766 0.8701 0.8658 0.8716 0.8770 0.8750 0.8767 0.8764</array>
                     <array dataType="xsd:double" dictRef="o:za" size="52">8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="52">-0.2657 -0.3891 -0.3004 0.1375 -0.0534 -0.1133 -0.2438 -0.2814 -0.1861 0.3559 0.0034 -0.2080 -0.2142 0.0453 -0.0121 -0.1972 -0.0962 0.1899 -0.1512 -0.1313 0.2582 -0.1578 -0.2178 -0.1297 -0.0893 -0.1485 0.0944 0.0826 0.0898 0.0705 0.0879 0.0870 0.1061 0.0850 0.0815 0.0841 0.0811 0.0782 0.0847 0.0510 0.0970 0.1067 0.1072 0.1107 0.1234 0.1299 0.1342 0.1284 0.1230 0.1250 0.1233 0.1236</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">2.1191 2.0937 2.0972 3.7314 3.8941 3.8257 3.9038 3.9069 3.8969 4.1637 3.7454 3.9440 3.9445 3.8757 3.6569 4.0523 3.8869 3.8622 3.9242 3.9217 3.8040 3.9089 4.0290 3.9656 3.9443 3.9627 1.0055 1.0315 1.0049 1.0075 1.0046 0.9977 1.0196 1.0050 1.0122 0.9992 0.9989 1.0114 1.0112 1.0181 1.0057 0.9944 1.0110 1.0243 1.0250 1.0017 1.0020 1.0081 1.0155 1.0005 0.9989 1.0008</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">2.1191 2.0937 2.0972 3.7314 3.8941 3.8257 3.9038 3.9069 3.8969 4.1637 3.7454 3.9440 3.9445 3.8757 3.6569 4.0523 3.8869 3.8622 3.9242 3.9217 3.8040 3.9089 4.0290 3.9656 3.9443 3.9627 1.0055 1.0315 1.0049 1.0075 1.0046 0.9977 1.0196 1.0050 1.0122 0.9992 0.9989 1.0114 1.0112 1.0181 1.0057 0.9944 1.0110 1.0243 1.0250 1.0017 1.0020 1.0081 1.0155 1.0005 0.9989 1.0008</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="52">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="54">1.1488 0.8914 1.9116 0.9111 0.9959 0.9535 0.9007 0.9396 0.9297 0.8799 0.9843 1.0196 1.0023 1.0277 0.9965 0.9821 0.9947 0.9929 0.9975 0.9878 1.8507 0.9960 0.9660 0.9526 0.9857 0.9813 0.9993 1.0057 0.9778 0.9962 0.9160 0.9930 1.0212 1.3869 1.3692 1.4753 0.9731 1.4247 0.9791 1.3891 1.4087 0.9889 0.9705 1.3530 1.3970 1.4273 0.9652 1.4629 0.9720 1.4463 0.9720 1.4166 0.9764 0.9783</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="54">0 9 0 13 1 9 2 17 2 20 3 4 3 5 3 6 3 7 4 5 4 8 4 26 5 9 5 27 6 28 6 29 6 30 7 31 7 32 7 33 8 10 8 34 10 11 10 12 11 35 11 36 11 37 12 38 12 39 12 40 13 14 13 41 13 42 14 15 14 16 15 17 15 43 16 18 16 44 17 19 18 19 18 45 19 46 20 21 20 22 21 23 21 47 22 24 22 48 23 25 23 49 24 25 24 50 25 51</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.027313594</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1117.871519457841</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-21.25999 21.51481 0.25482 -0.97821 1.11598 0.13777 9.39572 -9.44070 -0.04499</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.29315</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">0.74513</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
