<?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="0.440167"
                        y3="-2.585731"
                        z3="-0.41838"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.118585"
                        y3="-1.729496"
                        z3="1.574648"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.966102"
                        y3="2.038041"
                        z3="0.531594"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.048776"
                        y3="-2.060923"
                        z3="0.649049"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.589739"
                        y3="-0.702775"
                        z3="0.231692"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.764343"
                        y3="-1.917658"
                        z3="-0.147418"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.192593"
                        y3="-2.692197"
                        z3="-0.110882"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.035577"
                        y3="-2.434246"
                        z3="2.111246"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.336269"
                        y3="0.087379"
                        z3="-0.778708"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.42384"
                        y3="-2.060939"
                        z3="0.45802"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.878802"
                        y3="0.60073"
                        z3="-1.922462"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.783949"
                        y3="1.383419"
                        z3="-2.82719"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.470488"
                        y3="0.463535"
                        z3="-2.416079"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.812455"
                        y3="-2.698763"
                        z3="-0.027686"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.589085"
                        y3="-1.475856"
                        z3="-0.429406"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.436997"
                        y3="-0.289727"
                        z3="0.280511"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.443484"
                        y3="-1.511309"
                        z3="-1.525385"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.102132"
                        y3="0.85532"
                        z3="-0.133261"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.137324"
                        y3="-0.372064"
                        z3="-1.905397"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.961736"
                        y3="0.819827"
                        z3="-1.221961"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.722177"
                        y3="2.425456"
                        z3="0.943896"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.589732"
                        y3="2.222323"
                        z3="0.164192"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.625116"
                        y3="3.07398"
                        z3="2.165833"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.64348"
                        y3="2.656091"
                        z3="0.623672"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.387202"
                        y3="3.515674"
                        z3="2.608109"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.75209"
                        y3="3.302647"
                        z3="1.846624"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.148897"
                        y3="-0.115488"
                        z3="1.035448"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.826297"
                        y3="-2.238197"
                        z3="-1.180933"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.135513"
                        y3="-3.780488"
                        z3="-0.054638"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.198758"
                        y3="-2.410763"
                        z3="-1.16385"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.151034"
                        y3="-2.390494"
                        z3="0.316462"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.903443"
                        y3="-3.510296"
                        z3="2.238613"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.994519"
                        y3="-2.167344"
                        z3="2.559887"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.252387"
                        y3="-1.931905"
                        z3="2.671174"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.376595"
                        y3="0.277741"
                        z3="-0.525348"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.794779"
                        y3="1.463061"
                        z3="-2.429319"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.847357"
                        y3="0.919035"
                        z3="-3.814533"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.403012"
                        y3="2.395441"
                        z3="-2.984609"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.049426"
                        y3="1.448384"
                        z3="-2.634641"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.440446"
                        y3="-0.09425"
                        z3="-3.355692"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.809107"
                        y3="-0.033366"
                        z3="-1.711323"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.188975"
                        y3="-3.576654"
                        z3="-0.552297"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.891414"
                        y3="-2.882002"
                        z3="1.044675"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.795331"
                        y3="-0.257228"
                        z3="1.151274"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.568832"
                        y3="-2.430811"
                        z3="-2.083506"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.808038"
                        y3="-0.406401"
                        z3="-2.753602"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.482524"
                        y3="1.718772"
                        z3="-1.524199"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.666557"
                        y3="1.726247"
                        z3="-0.794162"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.515207"
                        y3="3.227591"
                        z3="2.761571"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.523958"
                        y3="2.482743"
                        z3="0.017253"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.314728"
                        y3="4.020528"
                        z3="3.562397"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.716898"
                        y3="3.638296"
                        z3="2.201841"/>
               </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 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" 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 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" 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:.4402,-2.5857,-.4184;-.1186,-1.7295,1.5746;2.9661,2.038,.5316;-3.0488,-2.0609,.649;-2.5897,-.7028,.2317;-1.7643,-1.9177,-.1474;-4.1926,-2.6922,-.1109;-3.0356,-2.4342,2.1112;-3.3363,.0874,-.7787;-.4238,-2.0609,.458;-2.8788,.6007,-1.9225;-3.7839,1.3834,-2.8272;-1.4705,.4635,-2.4161;1.8125,-2.6988,-.0277;2.5891,-1.4759,-.4294;2.437,-.2897,.2805;3.4435,-1.5113,-1.5254;3.1021,.8553,-.1333;4.1373,-.3721,-1.9054;3.9617,.8198,-1.222;1.7222,2.4255,.9439;.5897,2.2223,.1642;1.6251,3.074,2.1658;-.6435,2.6561,.6237;.3872,3.5157,2.6081;-.7521,3.3026,1.8466;-2.1489,-.1155,1.0354;-1.8263,-2.2382,-1.1809;-4.1355,-3.7805,-.0546;-4.1988,-2.4108,-1.1639;-5.151,-2.3905,.3165;-2.9034,-3.5103,2.2386;-3.9945,-2.1673,2.5599;-2.2524,-1.9319,2.6712;-4.3766,.2777,-.5253;-4.7948,1.4631,-2.4293;-3.8474,.919,-3.8145;-3.403,2.3954,-2.9846;-1.0494,1.4484,-2.6346;-1.4404,-.0943,-3.3557;-.8091,-.0334,-1.7113;2.189,-3.5767,-.5523;1.8914,-2.882,1.0447;1.7953,-.2572,1.1513;3.5688,-2.4308,-2.0835;4.808,-.4064,-2.7536;4.4825,1.7188,-1.5242;.6666,1.7262,-.7942;2.5152,3.2276,2.7616;-1.524,2.4827,.0173;.3147,4.0205,3.5624;-1.7169,3.6383,2.2018;</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">2359.8034214585 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">20</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">6.696e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.003 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">1.743 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.796 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="0.44016681"
                                 y3="-2.58573062"
                                 z3="-0.4183799">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.11858464"
                                 y3="-1.72949554"
                                 z3="1.57464784">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.96610249"
                                 y3="2.03804055"
                                 z3="0.53159373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.04877636"
                                 y3="-2.06092297"
                                 z3="0.64904861">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.58973887"
                                 y3="-0.70277523"
                                 z3="0.23169235">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.76434287"
                                 y3="-1.91765803"
                                 z3="-0.14741821">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.19259263"
                                 y3="-2.69219699"
                                 z3="-0.11088199">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.03557693"
                                 y3="-2.43424556"
                                 z3="2.11124635">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.33626913"
                                 y3="0.08737882"
                                 z3="-0.77870762">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.42384018"
                                 y3="-2.06093858"
                                 z3="0.45801995">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.87880201"
                                 y3="0.60072953"
                                 z3="-1.92246163">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.78394931"
                                 y3="1.38341852"
                                 z3="-2.82718992">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.47048848"
                                 y3="0.46353521"
                                 z3="-2.4160791">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.81245491"
                                 y3="-2.69876338"
                                 z3="-0.02768595">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.58908494"
                                 y3="-1.47585608"
                                 z3="-0.42940598">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.43699678"
                                 y3="-0.28972675"
                                 z3="0.28051086">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.44348408"
                                 y3="-1.51130901"
                                 z3="-1.52538462">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.10213183"
                                 y3="0.8553198"
                                 z3="-0.13326119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.13732442"
                                 y3="-0.37206354"
                                 z3="-1.90539739">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.96173622"
                                 y3="0.81982705"
                                 z3="-1.22196095">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.72217736"
                                 y3="2.42545588"
                                 z3="0.94389592">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.58973182"
                                 y3="2.2223226"
                                 z3="0.16419187">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.62511639"
                                 y3="3.07397952"
                                 z3="2.16583255">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.6434802"
                                 y3="2.65609118"
                                 z3="0.62367179">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.38720233"
                                 y3="3.51567376"
                                 z3="2.60810917">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.7520896"
                                 y3="3.30264721"
                                 z3="1.84662374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.14889674"
                                 y3="-0.1154875"
                                 z3="1.03544807">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.82629719"
                                 y3="-2.23819739"
                                 z3="-1.18093327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.13551252"
                                 y3="-3.7804882"
                                 z3="-0.05463822">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.19875799"
                                 y3="-2.41076342"
                                 z3="-1.16385029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.15103429"
                                 y3="-2.39049378"
                                 z3="0.31646205">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.90344274"
                                 y3="-3.51029608"
                                 z3="2.23861346">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.99451916"
                                 y3="-2.16734381"
                                 z3="2.55988676">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.25238713"
                                 y3="-1.93190461"
                                 z3="2.67117389">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.37659548"
                                 y3="0.27774122"
                                 z3="-0.52534842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.79477902"
                                 y3="1.46306062"
                                 z3="-2.42931937">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.84735709"
                                 y3="0.91903495"
                                 z3="-3.81453297">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.40301183"
                                 y3="2.39544104"
                                 z3="-2.98460883">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.04942643"
                                 y3="1.44838372"
                                 z3="-2.63464148">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.44044593"
                                 y3="-0.09424951"
                                 z3="-3.35569233">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.80910679"
                                 y3="-0.03336624"
                                 z3="-1.71132324">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.18897532"
                                 y3="-3.57665407"
                                 z3="-0.55229717">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.89141367"
                                 y3="-2.88200222"
                                 z3="1.04467488">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.79533104"
                                 y3="-0.25722845"
                                 z3="1.15127414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.56883201"
                                 y3="-2.43081088"
                                 z3="-2.08350613">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.80803797"
                                 y3="-0.40640123"
                                 z3="-2.75360153">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.48252435"
                                 y3="1.71877171"
                                 z3="-1.52419873">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.66655674"
                                 y3="1.72624686"
                                 z3="-0.79416214">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.51520664"
                                 y3="3.22759129"
                                 z3="2.76157053">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.5239585"
                                 y3="2.4827429"
                                 z3="0.01725258">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.31472769"
                                 y3="4.02052811"
                                 z3="3.56239724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.71689823"
                                 y3="3.63829566"
                                 z3="2.20184094">
                              <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 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" 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 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a51" 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:.4402,-2.5857,-.4184;-.1186,-1.7295,1.5746;2.9661,2.038,.5316;-3.0488,-2.0609,.649;-2.5897,-.7028,.2317;-1.7643,-1.9177,-.1474;-4.1926,-2.6922,-.1109;-3.0356,-2.4342,2.1112;-3.3363,.0874,-.7787;-.4238,-2.0609,.458;-2.8788,.6007,-1.9225;-3.7839,1.3834,-2.8272;-1.4705,.4635,-2.4161;1.8125,-2.6988,-.0277;2.5891,-1.4759,-.4294;2.437,-.2897,.2805;3.4435,-1.5113,-1.5254;3.1021,.8553,-.1333;4.1373,-.3721,-1.9054;3.9617,.8198,-1.222;1.7222,2.4255,.9439;.5897,2.2223,.1642;1.6251,3.074,2.1658;-.6435,2.6561,.6237;.3872,3.5157,2.6081;-.7521,3.3026,1.8466;-2.1489,-.1155,1.0354;-1.8263,-2.2382,-1.1809;-4.1355,-3.7805,-.0546;-4.1988,-2.4108,-1.1639;-5.151,-2.3905,.3165;-2.9034,-3.5103,2.2386;-3.9945,-2.1673,2.5599;-2.2524,-1.9319,2.6712;-4.3766,.2777,-.5253;-4.7948,1.4631,-2.4293;-3.8474,.919,-3.8145;-3.403,2.3954,-2.9846;-1.0494,1.4484,-2.6346;-1.4404,-.0942,-3.3557;-.8091,-.0334,-1.7113;2.189,-3.5767,-.5523;1.8914,-2.882,1.0447;1.7953,-.2572,1.1513;3.5688,-2.4308,-2.0835;4.808,-.4064,-2.7536;4.4825,1.7188,-1.5242;.6666,1.7262,-.7942;2.5152,3.2276,2.7616;-1.524,2.4827,.0173;.3147,4.0205,3.5624;-1.7169,3.6383,2.2018;</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>
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                        id="a1"
                        x3="0.440167"
                        y3="-2.585731"
                        z3="-0.41838"/>
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                        id="a2"
                        x3="-0.118585"
                        y3="-1.729496"
                        z3="1.574648"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.966102"
                        y3="2.038041"
                        z3="0.531594"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.048776"
                        y3="-2.060923"
                        z3="0.649049"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.589739"
                        y3="-0.702775"
                        z3="0.231692"/>
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                        id="a6"
                        x3="-1.764343"
                        y3="-1.917658"
                        z3="-0.147418"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.192593"
                        y3="-2.692197"
                        z3="-0.110882"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.035577"
                        y3="-2.434246"
                        z3="2.111246"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.336269"
                        y3="0.087379"
                        z3="-0.778708"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.42384"
                        y3="-2.060939"
                        z3="0.45802"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.878802"
                        y3="0.60073"
                        z3="-1.922462"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.783949"
                        y3="1.383419"
                        z3="-2.82719"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.470488"
                        y3="0.463535"
                        z3="-2.416079"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.812455"
                        y3="-2.698763"
                        z3="-0.027686"/>
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                        id="a15"
                        x3="2.589085"
                        y3="-1.475856"
                        z3="-0.429406"/>
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                        id="a16"
                        x3="2.436997"
                        y3="-0.289727"
                        z3="0.280511"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.443484"
                        y3="-1.511309"
                        z3="-1.525385"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.102132"
                        y3="0.85532"
                        z3="-0.133261"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.137324"
                        y3="-0.372064"
                        z3="-1.905397"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.961736"
                        y3="0.819827"
                        z3="-1.221961"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.722177"
                        y3="2.425456"
                        z3="0.943896"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.589732"
                        y3="2.222323"
                        z3="0.164192"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.625116"
                        y3="3.07398"
                        z3="2.165833"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.64348"
                        y3="2.656091"
                        z3="0.623672"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.387202"
                        y3="3.515674"
                        z3="2.608109"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.75209"
                        y3="3.302647"
                        z3="1.846624"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.148897"
                        y3="-0.115488"
                        z3="1.035448"/>
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                        id="a28"
                        x3="-1.826297"
                        y3="-2.238197"
                        z3="-1.180933"/>
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                        id="a29"
                        x3="-4.135513"
                        y3="-3.780488"
                        z3="-0.054638"/>
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                        id="a30"
                        x3="-4.198758"
                        y3="-2.410763"
                        z3="-1.16385"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.151034"
                        y3="-2.390494"
                        z3="0.316462"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.903443"
                        y3="-3.510296"
                        z3="2.238613"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.994519"
                        y3="-2.167344"
                        z3="2.559887"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.252387"
                        y3="-1.931905"
                        z3="2.671174"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.376595"
                        y3="0.277741"
                        z3="-0.525348"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.794779"
                        y3="1.463061"
                        z3="-2.429319"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.847357"
                        y3="0.919035"
                        z3="-3.814533"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.403012"
                        y3="2.395441"
                        z3="-2.984609"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.049426"
                        y3="1.448384"
                        z3="-2.634641"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.440446"
                        y3="-0.09425"
                        z3="-3.355692"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.809107"
                        y3="-0.033366"
                        z3="-1.711323"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.188975"
                        y3="-3.576654"
                        z3="-0.552297"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.891414"
                        y3="-2.882002"
                        z3="1.044675"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.795331"
                        y3="-0.257228"
                        z3="1.151274"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.568832"
                        y3="-2.430811"
                        z3="-2.083506"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.808038"
                        y3="-0.406401"
                        z3="-2.753602"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.482524"
                        y3="1.718772"
                        z3="-1.524199"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.666557"
                        y3="1.726247"
                        z3="-0.794162"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.515207"
                        y3="3.227591"
                        z3="2.761571"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.523958"
                        y3="2.482743"
                        z3="0.017253"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.314728"
                        y3="4.020528"
                        z3="3.562397"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.716898"
                        y3="3.638296"
                        z3="2.201841"/>
               </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 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" 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 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" 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">2359.80342146</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3477.64948681</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6208.35548507</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2730.70599826</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2230.69961160</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1112.85354625</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00448623</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">94.000048761680</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">94.000048761680</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">188.000097523360</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.234120724698</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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17.2681 17.5571 17.6098 17.7639 17.9215 18.0062 18.1337 18.1801 18.2372 18.5743 18.5989 18.8242 19.0318 19.1006 19.2348 19.3350 19.5268 19.6056 19.7626 19.8156 20.0795 20.3370 20.4155 20.5320 20.6305 20.7621 20.8927 20.9216 20.9544 21.1404 21.2557 21.3498 21.4532 21.5636 21.8181 21.8991 21.9528 22.0720 22.2099 22.2713 22.5131 22.6654 22.8453 23.0483 23.3057 23.3153 23.5144 23.6426 23.7925 23.8372 23.9952 24.1288 24.2054 24.3394 24.5126 24.6721 24.7132 25.0109 25.1339 25.2473 25.3340 25.4136 25.7117 25.9010 25.9987 26.0177 26.2386 26.4081 26.6543 26.7697 26.9960 27.0844 27.1611 27.2918 27.5414 27.5945 27.7732 27.9195 28.0013 28.1784 28.2576 28.4287 28.4904 28.5578 28.7032 28.8963 28.9760 29.0472 29.2160 29.3716 29.5199 29.5666 29.7083 29.8065 29.9065 30.0275 30.0864 30.2671 30.3627 30.4340 30.5760 30.6840 30.8124 31.0123 31.1027 31.3010 31.3933 31.5048 31.6192 31.6983 31.8652 31.9782 32.1708 32.2894 32.4156 32.6267 32.6931 32.8211 32.9281 33.0318 33.1533 33.2759 33.4159 33.4749 33.6625 33.8929 34.0026 34.1399 34.2575 34.3419 34.4515 34.7401 34.9104 34.9859 35.0246 35.1878 35.4042 35.4769 35.6929 35.7778 35.9451 36.0397 36.0825 36.2663 36.4694 36.7270 36.8024 36.9290 36.9980 37.1632 37.3226 37.4672 37.5424 37.6994 37.8370 37.9653 38.0063 38.0838 38.1528 38.4183 38.5562 38.6783 38.9119 38.9625 39.1000 39.1231 39.2220 39.3295 39.4638 39.5142 39.6588 39.7519 39.8291 39.9213 40.2663 40.3826 40.5129 40.6202 40.8530 41.0363 41.0971 41.2150 41.4137 41.4637 41.5824 41.7325 41.8593 41.8713 42.0753 42.2095 42.3819 42.4276 42.5658 42.6621 42.8383 42.9391 43.1189 43.1561 43.3485 43.4582 43.5267 43.6275 43.6712 43.9172 43.9839 44.2067 44.2983 44.4246 44.4924 44.5768 44.6585 44.9288 45.0158 45.0865 45.2547 45.5008 45.6215 45.7363 45.8007 45.9028 46.3344 46.3496 46.4524 46.6645 46.7410 46.8200 47.0158 47.0836 47.3241 47.4874 47.6303 47.7853 47.9134 48.1106 48.1540 48.2068 48.4942 48.5150 48.7229 48.7635 48.9175 49.0364 49.2243 49.4337 49.5299 49.7418 50.0225 50.1907 50.3430 50.6027 50.7283 50.9976 51.0566 51.2307 51.5875 51.8557 52.2795 52.3982 52.5545 52.7078 52.9417 53.0505 53.4529 53.6588 53.8173 54.1231 54.2501 54.4289 54.7822 54.9379 55.1643 55.5526 55.6396 55.9835 56.0713 56.4270 56.5336 56.6638 56.8758 57.0906 57.4060 57.5241 57.7468 57.8517 58.0614 58.2663 58.5366 58.8344 59.1428 59.3713 59.4648 59.7785 59.9411 60.1535 60.1687 60.5946 60.7803 61.0922 61.4535 61.7578 61.9917 62.2449 62.5408 62.7047 62.7956 63.3270 63.4808 63.5188 63.6237 63.8116 64.2784 64.4950 64.8382 65.0431 65.0769 65.3423 65.8266 65.8990 66.2999 66.4671 66.8751 66.9621 67.1853 67.5008 67.6628 67.8200 68.0762 68.0917 68.2449 68.6385 68.8142 69.3067 69.4670 69.6212 69.7639 70.0588 70.4041 70.6825 70.8371 71.1334 71.5653 71.6331 71.9473 72.2067 72.2836 72.4879 72.6401 72.7873 73.2503 73.4897 73.5013 73.8877 74.1873 74.2955 74.3913 74.7581 74.8898 75.1057 75.3632 75.5440 75.6968 76.0267 76.0941 76.3032 76.4225 76.6219 76.8039 76.9009 76.9866 77.1827 77.2592 77.6239 77.6570 77.8301 78.0611 78.2226 78.3706 78.4515 78.4808 78.5631 78.7070 78.9926 79.0868 79.2525 79.3118 79.3764 79.4444 79.6645 79.7005 79.8193 79.9525 80.0097 80.1912 80.2857 80.4661 80.7117 80.8217 80.8839 81.1181 81.3400 81.5349 81.6217 81.7872 81.8907 81.9572 82.1059 82.2271 82.3531 82.5204 82.6533 82.7161 82.8555 82.9423 83.1225 83.1743 83.2856 83.4390 83.6397 83.7593 83.8548 84.0318 84.1715 84.3811 84.4365 84.6083 84.7264 84.8480 84.9986 85.1659 85.2013 85.3186 85.4041 85.5376 85.6146 85.6712 85.8365 85.8836 86.0106 86.1099 86.2612 86.3452 86.3811 86.6408 86.7996 86.9084 87.0547 87.1285 87.2220 87.3176 87.4033 87.6307 87.7440 87.7798 87.8934 87.9620 88.1834 88.3630 88.4118 88.5438 88.6710 88.8122 88.8820 89.1301 89.2619 89.3611 89.4312 89.5238 89.6921 89.8382 90.0318 90.0809 90.3424 90.3885 90.5025 90.6525 90.9216 90.9957 91.1169 91.3303 91.5038 91.5472 91.6802 91.8159 91.9725 92.0699 92.2625 92.3888 92.4943 92.5275 92.6424 92.7990 92.8654 92.9309 93.0126 93.1671 93.3421 93.4236 93.5137 93.5845 93.8108 93.8700 93.9574 94.0690 94.1537 94.3217 94.4275 94.4918 94.8081 94.8645 95.0183 95.1514 95.3804 95.5224 95.6200 95.7448 95.8385 95.9523 96.0744 96.2925 96.3594 96.4835 96.5709 96.5811 96.7089 96.9213 97.1076 97.2590 97.3049 97.4671 97.5084 97.6267 97.9069 97.9626 98.0650 98.2444 98.3650 98.4721 98.6378 98.7719 98.8174 98.9191 99.1016 99.2301 99.3237 99.4621 99.6324 99.7374 99.7649 99.8618 99.9466 100.3082 100.4040 100.4861 100.5847 100.8071 101.1610 101.2486 101.4280 101.6355 101.6939 101.8048 102.0731 102.1684 102.2702 102.4187 102.7349 102.9824 103.0912 103.1553 103.3477 103.3960 103.6521 103.7051 104.0189 104.5046 104.5476 104.6779 104.7778 104.9464 105.1612 105.2845 105.3461 105.5051 105.6101 105.7123 105.7459 106.0534 106.1542 106.2372 106.3926 106.5187 106.6212 106.7415 106.8250 107.0160 107.2292 107.3224 107.3933 107.4657 107.6499 107.8123 107.9543 108.1224 108.2210 108.4094 108.6255 108.7439 108.7739 108.8697 108.9990 109.1783 109.2572 109.5374 109.8095 109.8220 110.0524 110.1188 110.5131 110.5769 110.7593 110.8175 111.1106 111.2001 111.2076 111.2978 111.6044 111.7307 111.7882 111.8841 112.0260 112.3168 112.5656 112.7171 112.8540 113.0175 113.1152 113.4475 113.5581 113.7084 113.8016 113.9576 114.1938 114.2789 114.3738 114.5268 114.6373 114.8212 114.9771 115.1801 115.2143 115.2892 115.3946 115.4451 115.6304 115.8501 115.9876 116.0642 116.3157 116.3315 116.4911 116.6198 116.7135 116.8496 117.0080 117.0308 117.2605 117.4014 117.5811 117.6902 117.8677 118.0563 118.1027 118.2027 118.2111 118.3462 118.3984 118.4741 118.5903 118.7363 118.9117 119.0688 119.2910 119.4762 119.5939 119.7188 119.8236 119.9643 120.1044 120.1874 120.3232 120.5469 120.6816 120.8456 120.9477 121.0432 121.2218 121.5440 121.8998 121.9302 122.3073 122.3492 122.5521 122.7934 122.9255 123.1872 123.5085 123.6884 123.9106 124.1815 124.2664 124.5371 124.7015 125.0542 125.3262 125.5591 125.7484 125.9579 126.0246 126.5341 126.6959 126.8789 127.1511 127.3887 127.6284 128.1223 128.3632 128.5518 128.8613 129.0937 129.3319 129.3398 129.5099 129.5722 129.6814 129.9725 129.9952 130.1014 130.4794 130.6117 130.7602 130.8668 130.9830 131.0945 131.2790 131.5793 131.6922 131.8027 131.8741 131.9960 132.1484 132.3992 132.7232 132.8931 133.0481 133.2322 133.4704 133.7060 133.8462 134.0186 134.1766 134.4091 134.6987 134.9902 135.1630 135.2099 135.5939 136.0025 136.1229 136.2941 136.8971 136.9318 137.0889 137.1875 137.5050 137.9912 138.3274 138.4832 138.7565 138.9223 139.1348 139.5556 139.9241 140.0924 140.2185 140.5673 140.8628 141.1964 141.5526 141.6061 141.7258 142.1949 142.8543 143.1358 143.5945 143.8673 144.2122 144.3497 144.5508 144.6397 144.7755 145.0660 145.2420 145.2762 145.3914 145.5149 145.7722 145.8014 146.0709 146.2362 146.5508 146.7840 146.8502 147.1750 147.3857 147.6000 148.0003 148.1192 148.1298 148.3716 148.6118 148.7129 148.9172 149.0458 149.3979 149.5235 149.6949 149.7156 149.9873 150.0411 150.4516 150.6118 150.8010 151.1058 151.2769 151.3845 151.6101 151.9188 152.3379 152.3984 152.7508 152.8713 153.0837 153.4887 153.6208 154.0493 154.3249 154.7266 154.8864 155.2536 155.6102 155.9199 156.4464 156.5142 156.8027 156.8876 157.2857 157.6102 157.6704 157.7998 158.1475 158.2656 158.8935 159.2137 159.4581 159.6704 159.8880 160.1632 160.7076 161.1254 161.3132 161.6966 162.3280 163.0040 163.7174 164.3952 164.7110 165.8032 167.3425 169.3488 170.1810 171.5482 172.5305 173.3322 173.4849 174.8368 176.5305 177.8286 179.6050 180.2192 180.9728 182.6562 185.7530 185.8973 186.9591 187.7200 189.8833 190.0478 192.5817 193.1048 194.4557 195.9699 196.8390 199.5230 202.4894 205.0138 206.5946 207.4720 618.8921 619.9599 622.0404 626.1536 631.4590 631.7996 632.4440 634.1386 634.5424 635.7685 636.0283 636.8281 637.4220 639.8021 640.5064 642.4318 643.5298 644.7582 647.9441 650.7419 651.1797 657.4603 658.5660 1201.7480 1211.2576 1215.2493</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">-0.264272 -0.406052 -0.303482 0.118178 -0.023403 -0.088354 -0.263830 -0.259862 -0.250830 0.334953 -0.000549 -0.210813 -0.258509 0.052145 0.000857 -0.189133 -0.188857 0.233963 -0.082732 -0.214342 0.249534 -0.164734 -0.215818 -0.109318 -0.075817 -0.161709 0.102584 0.099356 0.093238 0.084502 0.087532 0.082855 0.080274 0.105383 0.092143 0.079040 0.087588 0.087726 0.095237 0.108754 0.082898 0.095141 0.117585 0.166449 0.106582 0.124586 0.125614 0.128742 0.122495 0.142158 0.122907 0.121419</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">8.2643 8.4061 8.3035 5.8818 6.0234 6.0884 6.2638 6.2599 6.2508 5.6650 6.0005 6.2108 6.2585 5.9479 5.9991 6.1891 6.1889 5.7660 6.0827 6.2143 5.7505 6.1647 6.2158 6.1093 6.0758 6.1617 0.8974 0.9006 0.9068 0.9155 0.9125 0.9171 0.9197 0.8946 0.9079 0.9210 0.9124 0.9123 0.9048 0.8912 0.9171 0.9049 0.8824 0.8336 0.8934 0.8754 0.8744 0.8713 0.8775 0.8578 0.8771 0.8786</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">-0.2643 -0.4061 -0.3035 0.1182 -0.0234 -0.0884 -0.2638 -0.2599 -0.2508 0.3350 -0.0005 -0.2108 -0.2585 0.0521 0.0009 -0.1891 -0.1889 0.2340 -0.0827 -0.2143 0.2495 -0.1647 -0.2158 -0.1093 -0.0758 -0.1617 0.1026 0.0994 0.0932 0.0845 0.0875 0.0829 0.0803 0.1054 0.0921 0.0790 0.0876 0.0877 0.0952 0.1088 0.0829 0.0951 0.1176 0.1664 0.1066 0.1246 0.1256 0.1287 0.1225 0.1422 0.1229 0.1214</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">2.1218 2.0786 2.1140 3.7832 3.7906 3.8519 3.9073 3.9005 3.8486 4.1718 3.7283 3.9377 3.9264 3.8635 3.7153 3.8748 4.0287 3.8376 3.9359 4.0561 3.8623 3.9127 4.0494 3.8872 3.9255 4.0037 1.0216 1.0238 1.0057 1.0060 1.0039 1.0026 1.0015 1.0236 1.0143 1.0104 0.9996 0.9991 0.9946 1.0052 1.0067 0.9990 1.0132 1.0150 1.0125 0.9992 1.0125 1.0040 1.0141 0.9919 0.9982 1.0029</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">2.1218 2.0786 2.1140 3.7832 3.7906 3.8519 3.9073 3.9005 3.8486 4.1718 3.7283 3.9377 3.9264 3.8635 3.7153 3.8748 4.0287 3.8376 3.9359 4.0561 3.8623 3.9127 4.0494 3.8872 3.9255 4.0037 1.0216 1.0238 1.0057 1.0060 1.0039 1.0026 1.0015 1.0236 1.0143 1.0104 0.9996 0.9991 0.9946 1.0052 1.0067 0.9990 1.0132 1.0150 1.0125 0.9992 1.0125 1.0040 1.0141 0.9919 0.9982 1.0029</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">1.1577 0.8837 1.8885 0.9671 0.9630 0.9760 0.8902 0.9327 0.9509 0.8900 0.9282 0.9946 1.0116 1.0181 0.9927 0.9875 0.9969 0.9919 0.9923 0.9865 1.8635 1.0015 0.9740 0.9410 0.9965 0.9850 0.9816 0.9926 0.9841 0.9990 0.9265 0.9912 1.0128 1.3632 1.4134 1.3861 0.9358 1.4596 0.9711 1.4306 1.4382 0.9774 0.9725 1.3870 1.4341 1.3923 0.9494 1.4416 0.9707 1.4377 0.9671 1.4343 0.9759 0.9811</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">-0.028786185</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1117.874851536344</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-25.57866 25.11840 -0.46026 -4.42434 4.14609 -0.27826 -7.66138 6.91029 -0.75110</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.92380</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.34812</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
