<?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="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 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="51">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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.916121"
                        y3="2.247645"
                        z3="0.797859"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.936211"
                        y3="1.695818"
                        z3="-1.368806"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.301922"
                        y3="2.017153"
                        z3="1.021818"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.598349"
                        y3="-0.800404"
                        z3="-0.484789"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.151337"
                        y3="-1.139065"
                        z3="-0.370678"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.68227"
                        y3="0.130362"
                        z3="0.284134"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.16393"
                        y3="-0.410619"
                        z3="-1.828302"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.585835"
                        y3="-1.555137"
                        z3="0.373789"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.649623"
                        y3="-2.257265"
                        z3="0.468669"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.16867"
                        y3="1.416788"
                        z3="-0.215361"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.607217"
                        y3="-2.189652"
                        z3="1.301379"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.178457"
                        y3="-3.376403"
                        z3="2.108795"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.204086"
                        y3="-0.946775"
                        z3="1.513886"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.053646"
                        y3="3.373586"
                        z3="0.54879"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.351974"
                        y3="2.8976"
                        z3="0.433016"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.052982"
                        y3="2.481539"
                        z3="-0.74503"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.168805"
                        y3="2.591763"
                        z3="1.469612"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.225697"
                        y3="1.94897"
                        z3="-0.328986"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.31038"
                        y3="1.225724"
                        z3="-1.041456"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.132412"
                        y3="-0.270052"
                        z3="-0.90708"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.112194"
                        y3="-0.914552"
                        z3="-1.604277"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.938935"
                        y3="-1.018106"
                        z3="-0.057512"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.905738"
                        y3="-2.277566"
                        z3="-1.459597"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.735792"
                        y3="-2.38568"
                        z3="0.08922"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.719033"
                        y3="-3.019217"
                        z3="-0.610293"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.577527"
                        y3="-0.948656"
                        z3="-1.27607"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.784614"
                        y3="0.085317"
                        z3="1.362307"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.560914"
                        y3="-1.297395"
                        z3="-2.326787"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.987999"
                        y3="0.297507"
                        z3="-1.718698"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.426175"
                        y3="0.032978"
                        z3="-2.492081"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.881216"
                        y3="-2.48972"
                        z3="-0.107548"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.184167"
                        y3="-1.801223"
                        z3="1.357048"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.490932"
                        y3="-0.963945"
                        z3="0.526942"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.173638"
                        y3="-3.204808"
                        z3="0.370671"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.817385"
                        y3="-4.243819"
                        z3="1.942924"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.192229"
                        y3="-3.146947"
                        z3="3.177853"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.849525"
                        y3="-3.66166"
                        z3="1.869048"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.06593"
                        y3="-0.205776"
                        z3="0.729863"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.268488"
                        y3="-1.187179"
                        z3="1.561666"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.048038"
                        y3="-0.476008"
                        z3="2.468883"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.183314"
                        y3="4.015624"
                        z3="1.418049"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.375307"
                        y3="3.929061"
                        z3="-0.332351"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.717727"
                        y3="2.559281"
                        z3="-1.766851"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.072638"
                        y3="2.718656"
                        z3="2.537334"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.288995"
                        y3="1.525563"
                        z3="-0.659468"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.276555"
                        y3="1.514083"
                        z3="-2.093465"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.469691"
                        y3="-0.342519"
                        z3="-2.264537"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.734305"
                        y3="-0.531252"
                        z3="0.494708"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.108493"
                        y3="-2.762362"
                        z3="-2.008938"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.373776"
                        y3="-2.95519"
                        z3="0.753347"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.560777"
                        y3="-4.084234"
                        z3="-0.497593"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a41" 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 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" 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 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.9161,2.2476,.7979;-1.9362,1.6958,-1.3688;2.3019,2.0172,1.0218;-3.5983,-.8004,-.4848;-2.1513,-1.1391,-.3707;-2.6823,.1304,.2841;-4.1639,-.4106,-1.8283;-4.5858,-1.5551,.3738;-1.6496,-2.2573,.4687;-2.1687,1.4168,-.2154;-.6072,-2.1897,1.3014;-.1785,-3.3764,2.1088;.2041,-.9468,1.5139;-1.0536,3.3736,.5488;.352,2.8976,.433;1.053,2.4815,-.745;1.1688,2.5918,1.4696;2.2257,1.949,-.329;3.3104,1.2257,-1.0415;3.1324,-.2701,-.9071;2.1122,-.9146,-1.6043;3.9389,-1.0181,-.0575;1.9057,-2.2776,-1.4596;3.7358,-2.3857,.0892;2.719,-3.0192,-.6103;-1.5775,-.9487,-1.2761;-2.7846,.0853,1.3623;-4.5609,-1.2974,-2.3268;-4.988,.2975,-1.7187;-3.4262,.033,-2.4921;-4.8812,-2.4897,-.1075;-4.1842,-1.8012,1.357;-5.4909,-.9639,.5269;-2.1736,-3.2048,.3707;-.8174,-4.2438,1.9429;-.1922,-3.1469,3.1779;.8495,-3.6617,1.869;.0659,-.2058,.7299;1.2685,-1.1872,1.5617;-.048,-.476,2.4689;-1.1833,4.0156,1.418;-1.3753,3.9291,-.3324;.7177,2.5593,-1.7669;1.0726,2.7187,2.5373;4.289,1.5256,-.6595;3.2766,1.5141,-2.0935;1.4697,-.3425,-2.2645;4.7343,-.5313,.4947;1.1085,-2.7624,-2.0089;4.3738,-2.9552,.7533;2.5608,-4.0842,-.4976;</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">1511</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">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1139</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2276.2118365925 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.703e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.270 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.260 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.537 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.91612076"
                                 y3="2.24764468"
                                 z3="0.79785894">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.93621112"
                                 y3="1.69581838"
                                 z3="-1.36880633">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.3019221"
                                 y3="2.0171532"
                                 z3="1.02181802">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.59834881"
                                 y3="-0.80040366"
                                 z3="-0.484789">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.15133658"
                                 y3="-1.13906547"
                                 z3="-0.37067799">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.68227034"
                                 y3="0.13036165"
                                 z3="0.28413394">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.16393044"
                                 y3="-0.41061856"
                                 z3="-1.82830204">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.58583512"
                                 y3="-1.55513715"
                                 z3="0.37378903">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.64962251"
                                 y3="-2.25726518"
                                 z3="0.4686692">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.16866984"
                                 y3="1.41678777"
                                 z3="-0.21536119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.6072169"
                                 y3="-2.18965157"
                                 z3="1.30137908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.17845729"
                                 y3="-3.37640264"
                                 z3="2.10879467">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.20408578"
                                 y3="-0.94677539"
                                 z3="1.51388591">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.05364566"
                                 y3="3.37358644"
                                 z3="0.54878988">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.35197357"
                                 y3="2.89759955"
                                 z3="0.43301586">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.05298155"
                                 y3="2.48153914"
                                 z3="-0.74502959">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.16880493"
                                 y3="2.59176253"
                                 z3="1.4696117">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.22569683"
                                 y3="1.94897001"
                                 z3="-0.32898573">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.31038031"
                                 y3="1.22572411"
                                 z3="-1.04145569">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.13241175"
                                 y3="-0.27005224"
                                 z3="-0.90708046">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.11219436"
                                 y3="-0.91455222"
                                 z3="-1.60427688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.93893516"
                                 y3="-1.0181058"
                                 z3="-0.05751219">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.90573833"
                                 y3="-2.27756647"
                                 z3="-1.45959653">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.73579194"
                                 y3="-2.38568018"
                                 z3="0.08922026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.71903334"
                                 y3="-3.01921722"
                                 z3="-0.61029274">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.57752686"
                                 y3="-0.94865597"
                                 z3="-1.27606981">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.78461431"
                                 y3="0.08531709"
                                 z3="1.36230694">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.56091406"
                                 y3="-1.29739504"
                                 z3="-2.326787">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.98799896"
                                 y3="0.29750686"
                                 z3="-1.71869842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.42617462"
                                 y3="0.0329777"
                                 z3="-2.49208124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.88121554"
                                 y3="-2.48972017"
                                 z3="-0.10754778">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.18416667"
                                 y3="-1.80122329"
                                 z3="1.35704776">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.49093245"
                                 y3="-0.96394509"
                                 z3="0.52694217">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.17363834"
                                 y3="-3.20480759"
                                 z3="0.37067116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.81738539"
                                 y3="-4.243819"
                                 z3="1.9429236">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.19222915"
                                 y3="-3.14694673"
                                 z3="3.17785332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.84952517"
                                 y3="-3.66166029"
                                 z3="1.86904753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.06592964"
                                 y3="-0.20577586"
                                 z3="0.72986286">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.26848783"
                                 y3="-1.18717921"
                                 z3="1.56166557">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.04803787"
                                 y3="-0.47600757"
                                 z3="2.46888327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.18331378"
                                 y3="4.01562353"
                                 z3="1.41804886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.37530736"
                                 y3="3.92906114"
                                 z3="-0.3323507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.71772716"
                                 y3="2.55928145"
                                 z3="-1.76685119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.0726379"
                                 y3="2.71865615"
                                 z3="2.53733388">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.28899508"
                                 y3="1.52556263"
                                 z3="-0.65946781">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.27655476"
                                 y3="1.51408314"
                                 z3="-2.09346507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.46969108"
                                 y3="-0.34251949"
                                 z3="-2.26453749">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.73430491"
                                 y3="-0.5312518"
                                 z3="0.49470795">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.10849342"
                                 y3="-2.7623618"
                                 z3="-2.00893817">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.3737757"
                                 y3="-2.95519007"
                                 z3="0.75334653">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.56077689"
                                 y3="-4.0842345"
                                 z3="-0.49759256">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a41" 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 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a23" 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 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.9161,2.2476,.7979;-1.9362,1.6958,-1.3688;2.3019,2.0172,1.0218;-3.5983,-.8004,-.4848;-2.1513,-1.1391,-.3707;-2.6823,.1304,.2841;-4.1639,-.4106,-1.8283;-4.5858,-1.5551,.3738;-1.6496,-2.2573,.4687;-2.1687,1.4168,-.2154;-.6072,-2.1897,1.3014;-.1785,-3.3764,2.1088;.2041,-.9468,1.5139;-1.0536,3.3736,.5488;.352,2.8976,.433;1.053,2.4815,-.745;1.1688,2.5918,1.4696;2.2257,1.949,-.329;3.3104,1.2257,-1.0415;3.1324,-.2701,-.9071;2.1122,-.9146,-1.6043;3.9389,-1.0181,-.0575;1.9057,-2.2776,-1.4596;3.7358,-2.3857,.0892;2.719,-3.0192,-.6103;-1.5775,-.9487,-1.2761;-2.7846,.0853,1.3623;-4.5609,-1.2974,-2.3268;-4.988,.2975,-1.7187;-3.4262,.033,-2.4921;-4.8812,-2.4897,-.1075;-4.1842,-1.8012,1.357;-5.4909,-.9639,.5269;-2.1736,-3.2048,.3707;-.8174,-4.2438,1.9429;-.1922,-3.1469,3.1779;.8495,-3.6617,1.869;.0659,-.2058,.7299;1.2685,-1.1872,1.5617;-.048,-.476,2.4689;-1.1833,4.0156,1.418;-1.3753,3.9291,-.3324;.7177,2.5593,-1.7669;1.0726,2.7187,2.5373;4.289,1.5256,-.6595;3.2766,1.5141,-2.0935;1.4697,-.3425,-2.2645;4.7343,-.5313,.4947;1.1085,-2.7624,-2.0089;4.3738,-2.9552,.7533;2.5608,-4.0842,-.4976;</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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.916121"
                        y3="2.247645"
                        z3="0.797859"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.936211"
                        y3="1.695818"
                        z3="-1.368806"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.301922"
                        y3="2.017153"
                        z3="1.021818"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.598349"
                        y3="-0.800404"
                        z3="-0.484789"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.151337"
                        y3="-1.139065"
                        z3="-0.370678"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.68227"
                        y3="0.130362"
                        z3="0.284134"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.16393"
                        y3="-0.410619"
                        z3="-1.828302"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.585835"
                        y3="-1.555137"
                        z3="0.373789"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.649623"
                        y3="-2.257265"
                        z3="0.468669"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.16867"
                        y3="1.416788"
                        z3="-0.215361"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.607217"
                        y3="-2.189652"
                        z3="1.301379"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.178457"
                        y3="-3.376403"
                        z3="2.108795"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.204086"
                        y3="-0.946775"
                        z3="1.513886"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.053646"
                        y3="3.373586"
                        z3="0.54879"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.351974"
                        y3="2.8976"
                        z3="0.433016"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.052982"
                        y3="2.481539"
                        z3="-0.74503"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.168805"
                        y3="2.591763"
                        z3="1.469612"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.225697"
                        y3="1.94897"
                        z3="-0.328986"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.31038"
                        y3="1.225724"
                        z3="-1.041456"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.132412"
                        y3="-0.270052"
                        z3="-0.90708"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.112194"
                        y3="-0.914552"
                        z3="-1.604277"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.938935"
                        y3="-1.018106"
                        z3="-0.057512"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.905738"
                        y3="-2.277566"
                        z3="-1.459597"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.735792"
                        y3="-2.38568"
                        z3="0.08922"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.719033"
                        y3="-3.019217"
                        z3="-0.610293"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.577527"
                        y3="-0.948656"
                        z3="-1.27607"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.784614"
                        y3="0.085317"
                        z3="1.362307"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.560914"
                        y3="-1.297395"
                        z3="-2.326787"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.987999"
                        y3="0.297507"
                        z3="-1.718698"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.426175"
                        y3="0.032978"
                        z3="-2.492081"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.881216"
                        y3="-2.48972"
                        z3="-0.107548"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.184167"
                        y3="-1.801223"
                        z3="1.357048"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.490932"
                        y3="-0.963945"
                        z3="0.526942"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.173638"
                        y3="-3.204808"
                        z3="0.370671"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.817385"
                        y3="-4.243819"
                        z3="1.942924"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.192229"
                        y3="-3.146947"
                        z3="3.177853"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.849525"
                        y3="-3.66166"
                        z3="1.869048"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.06593"
                        y3="-0.205776"
                        z3="0.729863"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.268488"
                        y3="-1.187179"
                        z3="1.561666"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.048038"
                        y3="-0.476008"
                        z3="2.468883"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.183314"
                        y3="4.015624"
                        z3="1.418049"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.375307"
                        y3="3.929061"
                        z3="-0.332351"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.717727"
                        y3="2.559281"
                        z3="-1.766851"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.072638"
                        y3="2.718656"
                        z3="2.537334"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.288995"
                        y3="1.525563"
                        z3="-0.659468"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.276555"
                        y3="1.514083"
                        z3="-2.093465"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.469691"
                        y3="-0.342519"
                        z3="-2.264537"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.734305"
                        y3="-0.531252"
                        z3="0.494708"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.108493"
                        y3="-2.762362"
                        z3="-2.008938"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.373776"
                        y3="-2.95519"
                        z3="0.753347"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.560777"
                        y3="-4.084234"
                        z3="-0.497593"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a41" 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 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" 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 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.9161,2.2476,.7979;-1.9362,1.6958,-1.3688;2.3019,2.0172,1.0218;-3.5983,-.8004,-.4848;-2.1513,-1.1391,-.3707;-2.6823,.1304,.2841;-4.1639,-.4106,-1.8283;-4.5858,-1.5551,.3738;-1.6496,-2.2573,.4687;-2.1687,1.4168,-.2154;-.6072,-2.1897,1.3014;-.1785,-3.3764,2.1088;.2041,-.9468,1.5139;-1.0536,3.3736,.5488;.352,2.8976,.433;1.053,2.4815,-.745;1.1688,2.5918,1.4696;2.2257,1.949,-.329;3.3104,1.2257,-1.0415;3.1324,-.2701,-.9071;2.1122,-.9146,-1.6043;3.9389,-1.0181,-.0575;1.9057,-2.2776,-1.4596;3.7358,-2.3857,.0892;2.719,-3.0192,-.6103;-1.5775,-.9487,-1.2761;-2.7846,.0853,1.3623;-4.5609,-1.2974,-2.3268;-4.988,.2975,-1.7187;-3.4262,.033,-2.4921;-4.8812,-2.4897,-.1075;-4.1842,-1.8012,1.357;-5.4909,-.9639,.5269;-2.1736,-3.2048,.3707;-.8174,-4.2438,1.9429;-.1922,-3.1469,3.1779;.8495,-3.6617,1.869;.0659,-.2058,.7299;1.2685,-1.1872,1.5617;-.048,-.476,2.4689;-1.1833,4.0156,1.418;-1.3753,3.9291,-.3324;.7177,2.5593,-1.7669;1.0726,2.7187,2.5373;4.289,1.5256,-.6595;3.2766,1.5141,-2.0935;1.4697,-.3425,-2.2645;4.7343,-.5313,.4947;1.1085,-2.7624,-2.0089;4.3738,-2.9552,.7533;2.5608,-4.0842,-.4976;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="3">O C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="3"
                            units="nonsi:angstrom">1.6280 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3045</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2461.1111</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1435.2053</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.6s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1079.75004661</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2276.21183659</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3355.96188320</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5992.00339744</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2636.04151423</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02311093</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.61887212</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.86882551</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00454122</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000193782002</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000193782002</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000387564004</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.464960915520</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1139">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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1139">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1139"
                            units="nonsi:electronvolt">-525.2374 -524.5504 -522.9261 -283.2380 -281.2443 -281.1121 -280.8995 -280.2109 -279.9989 -279.9009 -279.8843 -279.8774 -279.7556 -279.7383 -279.6697 -279.6644 -279.6225 -279.6167 -279.6061 -279.4199 -279.2296 -279.1631 -279.1479 -279.1103 -279.0881 -33.7152 -33.4565 -30.9394 -27.3082 -26.7350 -25.4531 -25.1159 -25.0076 -23.6537 -23.4492 -23.2848 -22.8471 -21.9672 -21.7578 -21.7102 -21.5435 -20.2934 -19.4655 -19.0341 -19.0017 -18.5754 -18.0296 -17.3985 -17.1041 -16.9998 -16.7203 -16.4238 -16.1913 -15.6990 -15.5066 -15.3112 -15.2146 -15.0729 -14.9243 -14.6382 -14.4831 -14.3027 -14.2267 -14.0317 -13.9228 -13.8140 -13.6408 -13.4876 -13.4190 -13.0817 -13.0425 -12.9595 -12.8494 -12.6918 -12.5999 -12.4280 -12.2968 -12.0555 -11.9375 -11.7651 -11.6092 -11.5314 -11.0639 -10.5129 -10.2481 -10.1550 -9.9087 -9.3318 -9.1964 -8.6667 -8.4087 1.5971 1.6505 1.9982 2.3294 2.8525 3.1148 3.5280 3.5775 3.7329 3.8749 4.0944 4.3023 4.3864 4.5567 4.5976 4.7548 4.8954 4.9537 5.0059 5.1327 5.2434 5.2967 5.4121 5.5084 5.7024 5.8333 5.8867 6.0399 6.0790 6.2408 6.2492 6.3573 6.4130 6.5142 6.6123 6.6779 6.8257 6.9124 6.9263 7.0089 7.0894 7.1962 7.3274 7.5538 7.6296 7.8215 7.9678 8.1316 8.3179 8.3514 8.4435 8.5466 8.5672 8.6982 8.8474 8.8621 9.0782 9.3799 9.4701 9.5182 9.5420 9.6965 9.8713 9.9394 10.1912 10.3161 10.3473 10.3995 10.4241 10.6390 10.7564 10.8408 10.9159 11.0215 11.0456 11.2781 11.3563 11.5638 11.6346 11.7896 11.8040 11.8766 12.0183 12.1652 12.2848 12.3503 12.4878 12.5204 12.6724 12.6876 12.8841 12.9594 13.0043 13.2706 13.2825 13.3452 13.4209 13.5686 13.7042 13.7243 13.7944 13.9259 13.9557 13.9703 14.1330 14.2589 14.2804 14.3744 14.4723 14.5449 14.5695 14.7571 14.8043 14.9447 15.0009 15.0841 15.1716 15.2586 15.3181 15.3737 15.5803 15.6368 15.8010 15.8268 16.1173 16.1822 16.2253 16.2862 16.4694 16.5142 16.6092 16.6950 16.8461 16.8602 16.9618 17.0082 17.1315 17.2754 17.3816 17.4656 17.6550 17.7100 17.8086 17.8716 17.9420 18.2979 18.3520 18.4186 18.6653 18.7091 18.9995 19.1373 19.1624 19.1888 19.3529 19.4908 19.6888 19.9342 20.1286 20.2017 20.3646 20.4711 20.5368 20.7178 20.8523 20.9724 21.0743 21.2718 21.5004 21.5367 21.6608 21.8478 21.9835 22.1181 22.1730 22.2655 22.5359 22.7455 22.7882 23.0086 23.1403 23.2815 23.4166 23.5806 23.7781 23.9068 24.0125 24.1245 24.3840 24.5811 24.6850 24.9335 25.0665 25.1709 25.3151 25.3933 25.5510 25.6630 25.8603 25.9727 26.2151 26.2707 26.5003 26.7221 26.9141 27.0320 27.1042 27.2590 27.2966 27.6142 27.6847 27.7591 27.8943 28.1255 28.2631 28.4048 28.6185 28.7192 28.8000 28.8541 28.9919 29.3020 29.3489 29.4254 29.6685 29.7308 29.9524 29.9722 30.0175 30.1400 30.3346 30.3985 30.4578 30.7855 30.8307 30.9474 31.0957 31.1525 31.2805 31.3520 31.6477 31.7815 31.8961 31.9924 32.1245 32.3549 32.4170 32.4261 32.8008 32.8827 32.9285 33.1578 33.2157 33.4653 33.4773 33.5571 33.6587 33.6672 33.8254 33.9153 34.1489 34.2998 34.4507 34.5856 34.6158 34.6882 34.8865 34.9755 35.2101 35.3746 35.6923 35.7947 35.9671 36.0062 36.0553 36.2988 36.3457 36.5447 36.6664 36.8144 36.9684 37.1673 37.1911 37.3318 37.4528 37.5614 37.6997 37.8539 38.0303 38.1923 38.2872 38.5153 38.5801 38.7489 38.8782 38.9050 39.0862 39.2387 39.4210 39.4806 39.5670 39.6632 39.9159 40.0505 40.2422 40.3133 40.4417 40.6138 40.7885 40.9146 40.9377 40.9975 41.1105 41.2823 41.3872 41.6309 41.7646 41.9386 41.9599 42.0641 42.2114 42.3174 42.5459 42.6300 42.7411 43.0373 43.1130 43.2879 43.3238 43.3861 43.4851 43.7529 43.7841 43.9298 44.0250 44.1072 44.2285 44.3811 44.4688 44.6079 44.7085 44.7507 45.0512 45.1592 45.2108 45.2698 45.4297 45.4715 45.6486 46.0355 46.2045 46.2936 46.4037 46.5647 46.7306 46.8642 46.9990 47.0540 47.1674 47.2405 47.5935 47.7444 47.7833 48.0323 48.1646 48.2990 48.3271 48.3981 48.7325 48.8915 49.0882 49.1996 49.4541 49.5238 49.7702 49.9928 50.0836 50.3111 50.3571 50.5786 50.7641 50.9432 51.2031 51.3380 51.4694 51.6552 51.8551 52.3990 52.5411 52.6732 52.8856 53.0127 53.4789 53.8924 54.0288 54.2179 54.5594 54.8404 55.0148 55.1854 55.3666 55.5603 55.6858 56.0073 56.1608 56.2721 56.9117 57.0294 57.2377 57.5076 57.6432 57.7749 57.8421 57.9494 58.5173 58.7172 58.8196 59.1677 59.3524 59.5395 59.7441 59.9978 60.2229 60.2735 60.4564 60.8480 61.1407 61.3510 61.6721 61.9805 62.2519 62.4228 62.5284 62.8003 63.0527 63.3313 63.4184 63.6644 63.7167 64.1919 64.3848 64.5698 64.9824 65.4377 65.7184 65.8778 65.9562 66.2305 66.8643 67.0739 67.1916 67.4786 67.5680 67.8303 68.1046 68.2341 68.7303 68.8596 69.3463 69.5234 69.8383 69.9445 70.1126 70.4597 70.7394 70.8506 71.0890 71.2703 71.5606 71.7111 72.1590 72.2434 72.3812 72.5238 72.5749 72.9344 73.2625 73.6371 73.6720 73.7921 74.2155 74.3567 74.4157 74.6977 74.7939 75.1499 75.2492 75.6222 75.6814 75.9181 76.1348 76.4420 76.5583 76.7819 77.1154 77.2419 77.3025 77.4893 77.6583 77.7350 77.7447 77.8289 77.9716 78.1200 78.3251 78.4772 78.6482 78.7445 78.8305 79.0776 79.0924 79.2643 79.4247 79.4668 79.5714 79.6713 79.9851 80.0182 80.1544 80.2958 80.5723 80.6014 80.7907 81.0582 81.2531 81.3350 81.6127 81.6974 81.7193 81.9927 82.1441 82.1535 82.3592 82.4688 82.5704 82.6606 82.7607 83.0266 83.1323 83.3200 83.4710 83.5331 83.6301 83.9254 83.9608 84.0403 84.2396 84.3737 84.4786 84.5810 84.8828 84.9786 85.0050 85.1686 85.2630 85.3080 85.5401 85.6819 85.8087 85.9971 86.1287 86.2119 86.4051 86.5173 86.5786 86.7508 86.7699 86.8825 86.9367 87.0078 87.1500 87.3721 87.4109 87.6293 87.6665 87.8069 87.9775 88.0671 88.2233 88.4176 88.5116 88.6387 88.8123 88.9840 89.1098 89.2489 89.2508 89.5388 89.6123 89.6519 89.7978 90.0130 90.0936 90.1931 90.2795 90.3425 90.5663 90.6393 90.9251 90.9562 91.0836 91.3190 91.4117 91.5271 91.6092 91.8068 92.0114 92.0572 92.3565 92.4415 92.5058 92.5702 92.7406 92.9114 92.9379 93.0636 93.3842 93.4329 93.5455 93.6298 93.7445 93.8275 93.9391 94.0543 94.2327 94.3501 94.4066 94.5029 94.7057 94.7470 94.8243 95.0529 95.2185 95.2243 95.3026 95.5489 95.6336 95.6915 95.8136 95.8546 96.1382 96.2664 96.5524 96.6396 96.7858 96.9346 97.1376 97.3292 97.3979 97.4542 97.7465 97.8222 97.9955 98.0597 98.2813 98.3498 98.4384 98.5468 98.7360 98.7964 98.8733 99.0260 99.2063 99.2357 99.3165 99.5153 99.5601 99.6035 99.6863 99.8617 99.9839 100.1804 100.2964 100.4939 100.7018 100.8976 100.9701 101.0505 101.1006 101.3980 101.6305 101.8218 101.8900 102.2141 102.3259 102.5573 102.5979 102.6305 102.8679 103.0009 103.0760 103.2963 103.3939 103.5172 103.7246 103.8143 104.1163 104.2320 104.2613 104.6483 104.8304 105.0888 105.1975 105.5332 105.5560 105.6634 105.7410 106.0151 106.0898 106.4138 106.4854 106.5909 106.6736 106.7662 106.9756 107.1254 107.2199 107.4795 107.6337 107.7084 108.0267 108.1384 108.2177 108.4997 108.5594 108.6167 108.8183 109.0509 109.2459 109.3656 109.4379 109.5496 109.8434 109.9492 110.0173 110.2471 110.2987 110.4713 110.7188 110.9490 111.0188 111.1173 111.2977 111.3970 111.4736 111.5573 111.6211 111.8308 111.9333 112.1324 112.4506 112.5123 112.8025 112.9068 112.9801 113.0861 113.1444 113.3092 113.4006 113.5697 113.8420 114.0103 114.1011 114.4338 114.5877 114.7529 114.9441 115.1757 115.2498 115.3033 115.4437 115.5961 115.7100 115.7829 115.9092 116.1237 116.1810 116.2644 116.4386 116.4612 116.5897 116.7671 116.8873 117.2192 117.2913 117.4665 117.5285 117.7286 117.7543 117.9955 118.0410 118.0967 118.3183 118.4946 118.6954 118.7604 118.8262 118.9696 119.0580 119.1665 119.3236 119.5199 119.6383 119.8330 120.0302 120.1722 120.2657 120.5201 120.6957 120.7931 120.8565 121.0046 121.2257 121.3980 121.5951 121.8519 122.0104 122.2006 122.3215 122.5824 122.9145 123.3138 123.3862 123.6217 123.8471 123.9876 124.0415 124.1999 124.5369 124.9708 125.3338 125.4764 125.6124 125.7610 125.8639 126.0561 126.3488 126.4725 126.6171 126.8278 127.1779 127.2873 127.7784 127.9941 128.1902 128.2415 128.5556 128.9343 129.2360 129.3771 129.5203 129.7100 129.9141 130.1170 130.2712 130.4894 130.5639 130.9180 130.9989 131.1084 131.3636 131.7003 131.9396 132.0775 132.3821 132.4151 132.6603 132.6765 132.8510 133.1928 133.3650 133.4334 133.4509 133.6714 134.0814 134.3840 134.4830 134.7156 134.9247 135.1047 135.3131 135.5672 135.8313 136.1680 136.3942 136.5996 136.6525 137.0248 137.3334 137.7074 138.0922 138.3298 138.6358 138.9033 139.1201 139.2412 139.5425 140.0168 140.5801 140.6988 140.9634 141.2918 141.4645 141.6596 141.7642 141.9014 142.3948 142.6329 142.7339 142.9904 143.1690 143.5434 143.5820 143.7640 143.9822 144.4174 144.6299 144.8177 144.8973 145.0754 145.3297 145.4024 145.6834 145.7597 145.8181 146.0830 146.5200 146.8209 147.1970 147.4116 147.5550 147.5964 147.8738 148.2180 148.4479 148.7065 148.9521 149.1347 149.2383 149.5120 149.6478 149.8155 149.9888 150.2451 150.4536 150.5771 150.8581 150.9058 151.0340 151.4437 151.7292 151.9929 152.0441 152.1518 152.3205 152.5540 152.6886 152.7491 153.2707 153.3673 153.4473 153.7761 153.8846 154.4755 154.7880 154.8430 155.2565 155.6712 156.1012 156.4724 156.9672 157.5550 157.8042 158.0166 158.0988 158.4261 158.6059 159.1954 159.4143 159.6133 159.7480 159.8733 159.8972 160.5766 160.9802 161.0603 161.2044 161.5277 161.7346 162.4465 162.9642 163.6500 164.3900 165.1240 166.1153 168.0436 168.6322 169.1082 170.0510 172.1542 172.7158 172.7916 176.3228 179.0565 179.2134 179.6190 181.8919 184.7687 185.5316 186.4331 186.9791 188.8456 188.9946 189.4900 189.7467 192.2910 193.8366 196.2166 199.5012 201.6034 204.4659 204.8180 207.0249 620.8772 623.1093 624.4550 626.2547 632.3535 633.0037 634.9445 635.4534 636.3923 637.4429 638.4058 639.8778 640.4364 641.8731 642.7920 643.6299 645.2144 647.8873 650.8353 651.6668 652.6751 659.5564 1201.4117 1207.1658 1210.6997</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="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 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="51">-0.287143 -0.471632 -0.270090 0.158815 -0.001711 -0.091839 -0.287815 -0.286287 -0.302375 0.364860 -0.011798 -0.223755 -0.213581 0.075507 -0.070962 -0.288045 -0.052516 0.186365 -0.054336 0.058852 -0.206592 -0.192892 -0.141147 -0.126994 -0.205370 0.099395 0.091977 0.092415 0.098150 0.092829 0.098140 0.092324 0.097736 0.119063 0.089519 0.099573 0.090603 0.024927 0.100867 0.122414 0.120998 0.115993 0.156950 0.172532 0.106524 0.115756 0.137977 0.137256 0.154899 0.154836 0.158828</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 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="51">8.2871 8.4716 8.2701 5.8412 6.0017 6.0918 6.2878 6.2863 6.3024 5.6351 6.0118 6.2238 6.2136 5.9245 6.0710 6.2880 6.0525 5.8136 6.0543 5.9411 6.2066 6.1929 6.1411 6.1270 6.2054 0.9006 0.9080 0.9076 0.9019 0.9072 0.9019 0.9077 0.9023 0.8809 0.9105 0.9004 0.9094 0.9751 0.8991 0.8776 0.8790 0.8840 0.8431 0.8275 0.8935 0.8842 0.8620 0.8627 0.8451 0.8452 0.8412</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">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 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="51">-0.2871 -0.4716 -0.2701 0.1588 -0.0017 -0.0918 -0.2878 -0.2863 -0.3024 0.3649 -0.0118 -0.2238 -0.2136 0.0755 -0.0710 -0.2880 -0.0525 0.1864 -0.0543 0.0589 -0.2066 -0.1929 -0.1411 -0.1270 -0.2054 0.0994 0.0920 0.0924 0.0981 0.0928 0.0981 0.0923 0.0977 0.1191 0.0895 0.0996 0.0906 0.0249 0.1009 0.1224 0.1210 0.1160 0.1569 0.1725 0.1065 0.1158 0.1380 0.1373 0.1549 0.1548 0.1588</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1065 2.0271 2.2633 3.7167 3.7861 3.8102 3.8832 3.9048 3.8592 4.1870 3.7210 3.9262 3.9162 3.8546 3.6403 3.9671 3.9249 3.6413 3.8200 3.5609 3.8744 3.9486 3.8236 3.8545 3.8619 1.0242 1.0317 1.0008 0.9992 1.0216 1.0006 1.0026 1.0030 1.0056 1.0069 0.9963 0.9974 1.0136 1.0008 1.0037 0.9959 1.0084 1.0168 0.9949 1.0133 1.0079 1.0070 1.0054 0.9928 0.9908 0.9905</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1065 2.0271 2.2633 3.7167 3.7861 3.8102 3.8832 3.9048 3.8592 4.1870 3.7210 3.9262 3.9162 3.8546 3.6403 3.9671 3.9249 3.6413 3.8200 3.5609 3.8744 3.9486 3.8236 3.8545 3.8619 1.0242 1.0317 1.0008 0.9992 1.0216 1.0006 1.0026 1.0030 1.0056 1.0069 0.9963 0.9974 1.0136 1.0008 1.0037 0.9959 1.0084 1.0168 0.9949 1.0133 1.0079 1.0070 1.0054 0.9928 0.9908 0.9905</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">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="53">1.1865 0.8688 1.8843 1.1133 1.0632 0.9694 0.8911 0.9269 0.9227 0.8693 0.9407 1.0033 1.0177 1.0189 0.9908 0.9954 0.9912 0.9976 0.9908 0.9912 1.8568 1.0008 0.9740 0.9514 0.9961 0.9830 0.9790 0.9941 0.9953 0.9761 0.9117 0.9841 1.0227 1.1866 1.6424 1.6481 0.9692 0.9860 0.9080 0.8811 1.0139 1.0168 1.3189 1.3679 1.4147 1.0060 1.4274 0.9944 1.3545 0.9967 1.3973 0.9876 0.9948</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.030986526</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.781033137904</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-11.14507 11.32478 0.17971 -16.41775 16.11558 -0.30217 3.02580 -2.20197 0.82383</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.89571</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.27671</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
