<?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="1.552723"
                        y3="-1.648718"
                        z3="0.39309"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.455119"
                        y3="-1.271368"
                        z3="-1.808821"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.675525"
                        y3="-2.035134"
                        z3="-0.690007"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.930872"
                        y3="1.679812"
                        z3="-0.84835"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.171446"
                        y3="1.118792"
                        z3="-1.460224"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.473298"
                        y3="0.34141"
                        z3="-0.368571"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.059065"
                        y3="2.814332"
                        z3="0.140021"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.66656"
                        y3="1.74761"
                        z3="-1.670158"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.498619"
                        y3="1.74461"
                        z3="-1.227496"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.78185"
                        y3="-0.921021"
                        z3="-0.703202"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.632467"
                        y3="1.11072"
                        z3="-0.925096"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.91326"
                        y3="1.865393"
                        z3="-0.730149"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.740617"
                        y3="-0.374616"
                        z3="-0.765187"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.776893"
                        y3="-2.838948"
                        z3="0.22292"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.676422"
                        y3="-2.533346"
                        z3="0.128082"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.593326"
                        y3="-2.344785"
                        z3="1.21017"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.399523"
                        y3="-2.326557"
                        z3="-0.997969"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.790378"
                        y3="-2.044849"
                        z3="0.655529"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.113775"
                        y3="-1.685717"
                        z3="1.232485"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.337944"
                        y3="-0.191904"
                        z3="1.267465"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.683909"
                        y3="0.502205"
                        z3="0.112077"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.17016"
                        y3="0.519584"
                        z3="2.4491"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.856358"
                        y3="1.877116"
                        z3="0.139803"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.343984"
                        y3="1.895486"
                        z3="2.481129"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.685782"
                        y3="2.579029"
                        z3="1.324729"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.026999"
                        y3="0.695734"
                        z3="-2.45198"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.929444"
                        y3="0.360698"
                        z3="0.614788"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.074634"
                        y3="3.775893"
                        z3="-0.377677"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.968425"
                        y3="2.745642"
                        z3="0.736958"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.208756"
                        y3="2.822507"
                        z3="0.823755"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.619501"
                        y3="2.707744"
                        z3="-2.187784"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.218272"
                        y3="1.671649"
                        z3="-1.035323"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.608217"
                        y3="0.963878"
                        z3="-2.421056"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.537625"
                        y3="2.824131"
                        z3="-1.348215"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.780824"
                        y3="2.938744"
                        z3="-0.860162"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.32036"
                        y3="1.695562"
                        z3="0.26979"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.677381"
                        y3="1.532856"
                        z3="-1.437066"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.800676"
                        y3="-0.89222"
                        z3="-0.938794"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.475504"
                        y3="-0.779361"
                        z3="-1.465507"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.092881"
                        y3="-0.634849"
                        z3="0.236243"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.985196"
                        y3="-3.435391"
                        z3="1.110403"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.120192"
                        y3="-3.398293"
                        z3="-0.648316"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.378331"
                        y3="-2.417029"
                        z3="2.264472"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.138226"
                        y3="-2.345338"
                        z3="-2.042828"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.166382"
                        y3="-2.090718"
                        z3="2.24426"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.910324"
                        y3="-2.172179"
                        z3="0.662817"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.816735"
                        y3="-0.036663"
                        z3="-0.818155"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.900903"
                        y3="-0.007335"
                        z3="3.357012"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.125382"
                        y3="2.403078"
                        z3="-0.766983"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.212944"
                        y3="2.432774"
                        z3="3.411416"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.822856"
                        y3="3.652084"
                        z3="1.346749"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" 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 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" 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:1.5527,-1.6487,.3931;1.4551,-1.2714,-1.8088;-2.6755,-2.0351,-.69;1.9309,1.6798,-.8484;3.1714,1.1188,-1.4602;2.4733,.3414,-.3686;2.0591,2.8143,.14;.6666,1.7476,-1.6702;4.4986,1.7446,-1.2275;1.7818,-.921,-.7032;5.6325,1.1107,-.9251;6.9133,1.8654,-.7301;5.7406,-.3746,-.7652;.7769,-2.8389,.2229;-.6764,-2.5333,.1281;-1.5933,-2.3448,1.2102;-1.3995,-2.3266,-.998;-2.7904,-2.0448,.6555;-4.1138,-1.6857,1.2325;-4.3379,-.1919,1.2675;-4.6839,.5022,.1121;-4.1702,.5196,2.4491;-4.8564,1.8771,.1398;-4.344,1.8955,2.4811;-4.6858,2.579,1.3247;3.027,.6957,-2.452;2.9294,.3607,.6148;2.0746,3.7759,-.3777;2.9684,2.7456,.737;1.2088,2.8225,.8238;.6195,2.7077,-2.1878;-.2183,1.6716,-1.0353;.6082,.9639,-2.4211;4.5376,2.8241,-1.3482;6.7808,2.9387,-.8602;7.3204,1.6956,.2698;7.6774,1.5329,-1.4371;4.8007,-.8922,-.9388;6.4755,-.7794,-1.4655;6.0929,-.6348,.2362;.9852,-3.4354,1.1104;1.1202,-3.3983,-.6483;-1.3783,-2.417,2.2645;-1.1382,-2.3453,-2.0428;-4.1664,-2.0907,2.2443;-4.9103,-2.1722,.6628;-4.8167,-.0367,-.8182;-3.9009,-.0073,3.357;-5.1254,2.4031,-.767;-4.2129,2.4328,3.4114;-4.8229,3.6521,1.3467;</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">2109.9463727114 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.992e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.634 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">0.403 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.043 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="1.55272302"
                                 y3="-1.64871795"
                                 z3="0.39308952">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.45511859"
                                 y3="-1.27136791"
                                 z3="-1.80882108">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.67552543"
                                 y3="-2.03513371"
                                 z3="-0.69000708">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.93087153"
                                 y3="1.67981202"
                                 z3="-0.84835045">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.17144648"
                                 y3="1.11879183"
                                 z3="-1.46022372">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.47329827"
                                 y3="0.34141008"
                                 z3="-0.36857124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.05906534"
                                 y3="2.81433151"
                                 z3="0.14002122">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.66656043"
                                 y3="1.74760981"
                                 z3="-1.67015753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.4986191"
                                 y3="1.74460994"
                                 z3="-1.22749569">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.78184977"
                                 y3="-0.92102129"
                                 z3="-0.7032022">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.63246711"
                                 y3="1.11071998"
                                 z3="-0.9250961">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.91326003"
                                 y3="1.86539295"
                                 z3="-0.73014897">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.7406172"
                                 y3="-0.37461597"
                                 z3="-0.76518745">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.77689349"
                                 y3="-2.83894777"
                                 z3="0.22292026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.67642223"
                                 y3="-2.53334579"
                                 z3="0.12808162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.59332582"
                                 y3="-2.34478459"
                                 z3="1.21016987">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.39952285"
                                 y3="-2.32655664"
                                 z3="-0.99796865">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.79037793"
                                 y3="-2.04484881"
                                 z3="0.65552873">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.11377502"
                                 y3="-1.6857172"
                                 z3="1.23248454">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.3379438"
                                 y3="-0.19190404"
                                 z3="1.26746488">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.68390905"
                                 y3="0.50220508"
                                 z3="0.11207718">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.1701596"
                                 y3="0.51958371"
                                 z3="2.4491004">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.85635773"
                                 y3="1.87711635"
                                 z3="0.13980292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.34398446"
                                 y3="1.89548571"
                                 z3="2.48112895">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.68578239"
                                 y3="2.57902938"
                                 z3="1.324729">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.02699933"
                                 y3="0.69573351"
                                 z3="-2.45198029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.92944411"
                                 y3="0.36069782"
                                 z3="0.61478843">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.07463427"
                                 y3="3.7758931"
                                 z3="-0.37767741">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.96842525"
                                 y3="2.74564236"
                                 z3="0.73695778">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.20875605"
                                 y3="2.82250738"
                                 z3="0.82375466">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.6195007"
                                 y3="2.70774395"
                                 z3="-2.18778424">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.21827221"
                                 y3="1.67164916"
                                 z3="-1.03532263">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.60821722"
                                 y3="0.96387799"
                                 z3="-2.42105606">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.53762541"
                                 y3="2.8241307"
                                 z3="-1.34821452">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.78082428"
                                 y3="2.93874449"
                                 z3="-0.86016196">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.32036017"
                                 y3="1.69556197"
                                 z3="0.2697899">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.67738085"
                                 y3="1.53285559"
                                 z3="-1.4370659">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.80067644"
                                 y3="-0.89222047"
                                 z3="-0.93879441">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.47550397"
                                 y3="-0.77936097"
                                 z3="-1.4655071">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.09288122"
                                 y3="-0.63484889"
                                 z3="0.23624305">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.98519584"
                                 y3="-3.43539111"
                                 z3="1.110403">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.12019222"
                                 y3="-3.39829342"
                                 z3="-0.64831608">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.37833101"
                                 y3="-2.41702854"
                                 z3="2.26447235">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.13822635"
                                 y3="-2.34533818"
                                 z3="-2.04282767">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.16638238"
                                 y3="-2.09071819"
                                 z3="2.24426046">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.91032444"
                                 y3="-2.17217938"
                                 z3="0.66281684">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.81673491"
                                 y3="-0.03666259"
                                 z3="-0.81815505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.90090305"
                                 y3="-0.00733484"
                                 z3="3.35701197">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.1253818"
                                 y3="2.40307842"
                                 z3="-0.76698298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.21294351"
                                 y3="2.43277374"
                                 z3="3.41141565">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.82285573"
                                 y3="3.65208441"
                                 z3="1.34674879">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" 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 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" 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:1.5527,-1.6487,.3931;1.4551,-1.2714,-1.8088;-2.6755,-2.0351,-.69;1.9309,1.6798,-.8484;3.1714,1.1188,-1.4602;2.4733,.3414,-.3686;2.0591,2.8143,.14;.6666,1.7476,-1.6702;4.4986,1.7446,-1.2275;1.7818,-.921,-.7032;5.6325,1.1107,-.9251;6.9133,1.8654,-.7301;5.7406,-.3746,-.7652;.7769,-2.8389,.2229;-.6764,-2.5333,.1281;-1.5933,-2.3448,1.2102;-1.3995,-2.3266,-.998;-2.7904,-2.0448,.6555;-4.1138,-1.6857,1.2325;-4.3379,-.1919,1.2675;-4.6839,.5022,.1121;-4.1702,.5196,2.4491;-4.8564,1.8771,.1398;-4.344,1.8955,2.4811;-4.6858,2.579,1.3247;3.027,.6957,-2.452;2.9294,.3607,.6148;2.0746,3.7759,-.3777;2.9684,2.7456,.737;1.2088,2.8225,.8238;.6195,2.7077,-2.1878;-.2183,1.6716,-1.0353;.6082,.9639,-2.4211;4.5376,2.8241,-1.3482;6.7808,2.9387,-.8602;7.3204,1.6956,.2698;7.6774,1.5329,-1.4371;4.8007,-.8922,-.9388;6.4755,-.7794,-1.4655;6.0929,-.6348,.2362;.9852,-3.4354,1.1104;1.1202,-3.3983,-.6483;-1.3783,-2.417,2.2645;-1.1382,-2.3453,-2.0428;-4.1664,-2.0907,2.2443;-4.9103,-2.1722,.6628;-4.8167,-.0367,-.8182;-3.9009,-.0073,3.357;-5.1254,2.4031,-.767;-4.2129,2.4328,3.4114;-4.8229,3.6521,1.3467;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.552723"
                        y3="-1.648718"
                        z3="0.39309"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.455119"
                        y3="-1.271368"
                        z3="-1.808821"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.675525"
                        y3="-2.035134"
                        z3="-0.690007"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.930872"
                        y3="1.679812"
                        z3="-0.84835"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.171446"
                        y3="1.118792"
                        z3="-1.460224"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.473298"
                        y3="0.34141"
                        z3="-0.368571"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.059065"
                        y3="2.814332"
                        z3="0.140021"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.66656"
                        y3="1.74761"
                        z3="-1.670158"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.498619"
                        y3="1.74461"
                        z3="-1.227496"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.78185"
                        y3="-0.921021"
                        z3="-0.703202"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.632467"
                        y3="1.11072"
                        z3="-0.925096"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.91326"
                        y3="1.865393"
                        z3="-0.730149"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.740617"
                        y3="-0.374616"
                        z3="-0.765187"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.776893"
                        y3="-2.838948"
                        z3="0.22292"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.676422"
                        y3="-2.533346"
                        z3="0.128082"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.593326"
                        y3="-2.344785"
                        z3="1.21017"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.399523"
                        y3="-2.326557"
                        z3="-0.997969"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.790378"
                        y3="-2.044849"
                        z3="0.655529"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.113775"
                        y3="-1.685717"
                        z3="1.232485"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.337944"
                        y3="-0.191904"
                        z3="1.267465"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.683909"
                        y3="0.502205"
                        z3="0.112077"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.17016"
                        y3="0.519584"
                        z3="2.4491"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.856358"
                        y3="1.877116"
                        z3="0.139803"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.343984"
                        y3="1.895486"
                        z3="2.481129"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.685782"
                        y3="2.579029"
                        z3="1.324729"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.026999"
                        y3="0.695734"
                        z3="-2.45198"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.929444"
                        y3="0.360698"
                        z3="0.614788"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.074634"
                        y3="3.775893"
                        z3="-0.377677"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.968425"
                        y3="2.745642"
                        z3="0.736958"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.208756"
                        y3="2.822507"
                        z3="0.823755"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.619501"
                        y3="2.707744"
                        z3="-2.187784"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.218272"
                        y3="1.671649"
                        z3="-1.035323"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.608217"
                        y3="0.963878"
                        z3="-2.421056"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.537625"
                        y3="2.824131"
                        z3="-1.348215"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.780824"
                        y3="2.938744"
                        z3="-0.860162"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.32036"
                        y3="1.695562"
                        z3="0.26979"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.677381"
                        y3="1.532856"
                        z3="-1.437066"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.800676"
                        y3="-0.89222"
                        z3="-0.938794"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.475504"
                        y3="-0.779361"
                        z3="-1.465507"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.092881"
                        y3="-0.634849"
                        z3="0.236243"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.985196"
                        y3="-3.435391"
                        z3="1.110403"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.120192"
                        y3="-3.398293"
                        z3="-0.648316"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.378331"
                        y3="-2.417029"
                        z3="2.264472"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.138226"
                        y3="-2.345338"
                        z3="-2.042828"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.166382"
                        y3="-2.090718"
                        z3="2.24426"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.910324"
                        y3="-2.172179"
                        z3="0.662817"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.816735"
                        y3="-0.036663"
                        z3="-0.818155"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.900903"
                        y3="-0.007335"
                        z3="3.357012"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.125382"
                        y3="2.403078"
                        z3="-0.766983"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.212944"
                        y3="2.432774"
                        z3="3.411416"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.822856"
                        y3="3.652084"
                        z3="1.346749"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" 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 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" 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">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2109.94637271</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3189.67801863</scalar>
                  <scalar dataType="xsd:double"
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                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2468.71179392</scalar>
                  <scalar dataType="xsd:double"
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                          units="nonsi:hartree">-2154.64375254</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
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                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00448366</scalar>
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                     <scalar dataType="xsd:double" dictRef="cc:betae">90.999995547051</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">181.999991094103</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.466187569709</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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17.6999 17.7773 17.9076 17.9554 18.2181 18.3792 18.6281 18.6461 18.8738 18.9530 19.2491 19.2947 19.4970 19.6453 19.6719 19.9675 20.0345 20.1887 20.3268 20.4797 20.5420 20.5693 20.7383 20.9178 21.0936 21.1632 21.2791 21.4883 21.7275 21.9082 21.9356 22.1581 22.4045 22.5029 22.5519 22.9118 22.9605 23.0962 23.2564 23.3517 23.4751 23.6949 23.7550 23.9273 24.1092 24.2414 24.4967 24.5051 24.6354 24.7610 24.9136 25.1825 25.3169 25.5299 25.5971 25.9197 26.0325 26.2547 26.4649 26.6279 26.7439 26.8600 26.9660 27.1819 27.2141 27.4051 27.5440 27.6213 27.7352 27.9722 28.0986 28.3083 28.4061 28.4249 28.5429 28.6174 28.7122 28.8347 28.9097 29.0433 29.0874 29.2626 29.3429 29.4543 29.5504 29.6000 29.8268 29.8844 30.0624 30.1657 30.2010 30.2729 30.3792 30.6888 30.7755 30.9097 31.0099 31.1455 31.3520 31.5259 31.7087 31.7656 31.9985 32.0646 32.1511 32.2981 32.3896 32.4307 32.6682 32.7719 33.0511 33.0739 33.2680 33.3032 33.4597 33.4918 33.6385 33.9130 34.0506 34.1272 34.3554 34.4401 34.5367 34.6274 34.9522 35.0166 35.1658 35.3050 35.5036 35.5646 35.6810 35.7148 35.7805 36.0219 36.2775 36.3882 36.4686 36.6257 36.7804 36.9131 36.9790 37.1639 37.2834 37.5202 37.7878 37.8858 37.9451 38.2462 38.3914 38.4055 38.5545 38.6234 38.7067 38.8009 38.8551 39.1979 39.2365 39.3333 39.4554 39.4748 39.6219 39.8594 40.0224 40.1144 40.2855 40.3389 40.5834 40.6126 40.8596 41.0419 41.1115 41.2586 41.3002 41.3253 41.7266 41.7696 41.8822 42.1149 42.2233 42.2844 42.4401 42.5093 42.5253 42.6131 42.9293 42.9654 43.0573 43.0910 43.2540 43.3283 43.4950 43.6308 43.8254 43.8708 44.1062 44.1128 44.1567 44.2665 44.5286 44.6431 44.7060 44.9060 45.0397 45.1830 45.2670 45.3549 45.5150 45.5305 45.8754 45.9949 46.1879 46.2308 46.3332 46.4983 46.6356 46.7888 47.0183 47.2173 47.3309 47.3777 47.6044 47.7318 47.8867 48.0031 48.1428 48.2093 48.2486 48.5387 48.6879 48.8085 49.0449 49.2658 49.4543 49.7097 49.9880 50.0328 50.0786 50.3159 50.4915 50.5511 51.1702 51.2982 51.6640 51.9730 52.0886 52.4371 52.4812 52.5944 53.1304 53.5849 53.6295 54.1132 54.3615 54.5917 54.8553 54.9928 55.2357 55.4905 55.6644 55.7877 56.2078 56.3798 56.6921 56.7724 56.9904 57.0340 57.3005 57.5517 57.9331 58.0201 58.3230 58.5826 58.8043 58.8356 59.1870 59.3392 59.5252 59.7531 59.9372 60.2284 60.4181 60.6930 61.0471 61.5144 61.6597 61.8888 62.2058 62.3457 62.5835 62.6710 63.0207 63.2868 63.7170 63.9637 64.0927 64.4931 64.6254 64.9578 65.1742 65.2145 65.8603 66.2764 66.5515 66.7584 67.0307 67.1750 67.3371 67.5381 67.5664 67.8805 68.2191 68.7255 68.7354 69.1881 69.6405 69.9022 70.0232 70.3030 70.4668 70.5518 70.5951 70.7574 71.0382 71.0864 71.4278 71.4902 72.0796 72.3444 72.5214 72.6282 72.9262 73.2424 73.4161 73.5143 73.6606 73.9072 74.0740 74.3566 74.4549 74.8265 74.8489 75.0986 75.3360 75.3736 75.5291 75.6450 75.9167 76.0542 76.2361 76.4070 76.5801 76.7145 76.8416 77.3308 77.4537 77.5742 77.8017 77.8620 78.0220 78.0977 78.3922 78.5068 78.5667 78.6840 78.8017 78.8635 79.0089 79.2656 79.3377 79.4208 79.4804 79.6273 79.7599 79.8500 79.9919 80.1580 80.2926 80.3838 80.4328 80.9982 81.1449 81.2468 81.4189 81.5258 81.5925 81.6922 81.8814 82.0104 82.1620 82.2360 82.2454 82.4587 82.6068 82.9266 83.1119 83.1391 83.2256 83.4869 83.5212 83.6884 83.8042 84.0045 84.0685 84.1075 84.2611 84.4198 84.5721 84.6552 84.8573 85.0070 85.1029 85.1937 85.3123 85.3660 85.4547 85.5643 85.6936 85.7186 85.8489 86.1309 86.1903 86.2558 86.4949 86.6135 86.6583 86.7759 86.9260 86.9458 87.0686 87.2724 87.4188 87.4402 87.5279 87.7954 87.8852 88.0504 88.2287 88.4088 88.5372 88.6676 88.7814 88.8698 88.9693 89.2388 89.3146 89.4166 89.5576 89.8197 89.8723 89.9557 90.0711 90.2734 90.4010 90.6505 90.7400 90.9203 91.1438 91.2475 91.2786 91.4105 91.5127 91.7608 91.8280 91.9273 92.0621 92.2129 92.2960 92.5403 92.5556 92.6121 92.6978 92.7668 92.9306 93.0073 93.2596 93.3541 93.3770 93.4818 93.5556 93.6929 93.7892 93.8290 94.1440 94.2343 94.3977 94.5165 94.6054 94.7524 95.0166 95.0707 95.2028 95.3745 95.5421 95.6558 95.7495 95.8585 95.9497 96.1911 96.2646 96.3960 96.6819 96.8095 96.9897 97.0625 97.2641 97.3256 97.4409 97.5007 97.6176 97.7592 97.9166 98.0615 98.2227 98.2698 98.3846 98.5207 98.6621 98.8182 99.0792 99.1479 99.2797 99.3352 99.5194 99.6241 99.6503 99.7047 99.7824 100.0081 100.1738 100.3467 100.5163 100.7594 100.8858 100.9572 101.1532 101.3322 101.6141 101.7671 101.9711 102.1065 102.2851 102.4289 102.5202 102.7147 102.8170 102.9422 103.2211 103.2881 103.4030 103.4530 103.6790 103.7940 104.0926 104.2708 104.6423 104.8375 104.9188 105.0905 105.4010 105.5394 105.5876 105.6774 105.7595 105.9036 106.0778 106.2349 106.3650 106.5147 106.6260 106.6698 106.9211 107.0173 107.1729 107.2625 107.4316 107.4778 107.5554 107.8355 108.0946 108.3152 108.4335 108.5911 108.7246 109.0077 109.0149 109.2180 109.2578 109.3433 109.4846 109.6070 109.6635 110.0075 110.1083 110.2555 110.2747 110.4372 110.5395 110.6051 110.9442 110.9855 111.0775 111.4140 111.4775 111.6360 111.8545 112.0677 112.1639 112.3054 112.3633 112.4718 112.6693 112.8042 112.8772 113.1078 113.3921 113.4913 113.7449 113.8078 113.9675 114.1316 114.2736 114.3984 114.5513 114.6910 114.7294 114.8357 115.0317 115.2848 115.3893 115.4653 115.6064 115.7191 115.8092 115.9562 116.0261 116.1450 116.6186 116.7215 117.0059 117.0956 117.1274 117.2468 117.3064 117.4279 117.5764 117.6344 117.7691 117.8431 117.9298 118.1010 118.2460 118.2906 118.4699 118.6367 118.7422 118.8986 119.0166 119.2964 119.6198 119.7089 119.8578 120.1290 120.2568 120.3877 120.5096 120.6673 120.7567 120.9184 121.0188 121.1996 121.5574 121.7269 121.9508 122.1138 122.3846 122.5730 122.8745 123.1272 123.2855 123.4217 123.8432 123.9509 124.0042 124.2906 124.5673 124.9120 125.1634 125.2974 125.6615 125.7620 125.9793 126.0749 126.3040 126.5858 126.7426 126.8391 127.0940 127.6590 127.6965 128.3111 128.4715 128.6625 128.9994 129.1774 129.2262 129.2708 129.5371 129.7624 129.7925 130.0082 130.1281 130.3591 130.6185 130.8522 130.9332 131.0993 131.1773 131.3459 131.5943 131.7777 131.9816 132.2622 132.3560 132.7369 132.8572 133.2147 133.3292 133.3968 133.6069 133.7913 134.1157 134.4512 134.6943 134.7823 134.8769 135.1079 135.3698 135.9069 136.1160 136.2112 136.7835 136.9168 137.1054 137.1469 137.6467 137.9755 138.4088 138.5685 138.8828 139.0762 139.2969 140.1793 140.3316 140.6089 140.8037 141.1461 141.1824 141.4120 141.5038 141.6572 141.9207 142.1525 142.5947 142.7350 142.9663 143.2133 143.3999 143.7021 143.9017 144.2326 144.4332 144.6039 144.6725 145.0038 145.1177 145.3284 145.3733 145.6623 145.7203 145.9460 146.2255 146.4227 146.6307 146.8309 146.9893 147.4033 147.7811 147.9760 148.0944 148.3380 148.4370 148.6078 148.7922 148.9516 149.4093 149.5925 149.7093 149.7284 150.0842 150.1764 150.4627 150.5934 150.8605 150.9300 151.1229 151.3680 151.7077 151.9031 152.0706 152.3253 152.5401 152.7592 153.1094 153.1699 153.2349 153.7638 153.9656 154.1119 154.4196 154.9060 154.9573 155.4082 155.8414 156.5013 156.6456 156.7612 157.4185 157.5571 157.7704 157.8719 158.1232 158.8739 159.1044 159.3183 159.5438 159.6436 159.7786 160.1843 160.9185 161.1605 161.5054 161.7292 161.9567 162.3526 162.5095 163.5092 164.7983 165.2543 166.1399 168.0662 168.4937 169.0209 169.7493 171.8903 172.3685 173.5476 176.3850 178.9339 179.4163 180.0178 182.4704 184.5593 185.5539 186.4752 187.0666 189.1471 189.2754 189.5679 190.0489 192.8061 193.9469 196.6768 199.7103 201.8239 204.5317 205.1312 207.0017 618.8560 620.9385 622.7645 626.0932 631.1283 632.6837 634.7616 635.2158 636.7122 637.1740 639.0891 639.3194 639.5251 641.3026 642.5101 643.9337 644.8370 648.2177 650.6742 651.3386 651.8253 659.4058 1200.8862 1206.4907 1210.5017</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">-0.262704 -0.402315 -0.256370 0.121138 -0.001510 -0.138086 -0.270483 -0.261470 -0.243671 0.360616 -0.007438 -0.210898 -0.226778 0.061177 -0.078234 -0.272814 0.002517 0.230437 -0.138495 0.091513 -0.171544 -0.163889 -0.120186 -0.117080 -0.138732 0.104014 0.091077 0.086852 0.084221 0.094911 0.081977 0.092795 0.096255 0.092267 0.078267 0.083863 0.086450 0.088754 0.091084 0.085672 0.099584 0.113309 0.124207 0.150149 0.091321 0.110347 0.113258 0.102485 0.124630 0.122766 0.124784</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">8.2627 8.4023 8.2564 5.8789 6.0015 6.1381 6.2705 6.2615 6.2437 5.6394 6.0074 6.2109 6.2268 5.9388 6.0782 6.2728 5.9975 5.7696 6.1385 5.9085 6.1715 6.1639 6.1202 6.1171 6.1387 0.8960 0.9089 0.9131 0.9158 0.9051 0.9180 0.9072 0.9037 0.9077 0.9217 0.9161 0.9135 0.9112 0.9089 0.9143 0.9004 0.8867 0.8758 0.8499 0.9087 0.8897 0.8867 0.8975 0.8754 0.8772 0.8752</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">-0.2627 -0.4023 -0.2564 0.1211 -0.0015 -0.1381 -0.2705 -0.2615 -0.2437 0.3606 -0.0074 -0.2109 -0.2268 0.0612 -0.0782 -0.2728 0.0025 0.2304 -0.1385 0.0915 -0.1715 -0.1639 -0.1202 -0.1171 -0.1387 0.1040 0.0911 0.0869 0.0842 0.0949 0.0820 0.0928 0.0963 0.0923 0.0783 0.0839 0.0865 0.0888 0.0911 0.0857 0.0996 0.1133 0.1242 0.1501 0.0913 0.1103 0.1133 0.1025 0.1246 0.1228 0.1248</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1270 2.0968 2.3081 3.7432 3.7941 3.8659 3.9049 3.9059 3.8944 4.1821 3.7465 3.9404 3.9376 3.8702 3.6968 4.0516 3.9639 3.6149 3.8809 3.6294 4.0142 4.0026 3.9552 3.9589 3.9663 1.0266 1.0286 1.0025 1.0059 1.0058 1.0030 1.0011 1.0217 1.0106 1.0100 0.9995 0.9988 1.0139 1.0018 1.0010 0.9943 1.0099 1.0171 1.0141 1.0135 1.0084 1.0199 1.0120 1.0002 1.0006 0.9999</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1270 2.0968 2.3081 3.7432 3.7941 3.8659 3.9049 3.9059 3.8944 4.1821 3.7465 3.9404 3.9376 3.8702 3.6968 4.0516 3.9639 3.6149 3.8809 3.6294 4.0142 4.0026 3.9552 3.9589 3.9663 1.0266 1.0286 1.0025 1.0059 1.0058 1.0030 1.0011 1.0217 1.0106 1.0100 0.9995 0.9988 1.0139 1.0018 1.0010 0.9943 1.0099 1.0171 1.0141 1.0135 1.0084 1.0199 1.0120 1.0002 1.0006 0.9999</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">1.1633 0.8936 1.9399 1.1425 1.0595 0.9573 0.8668 0.9262 0.9557 0.9198 0.9481 0.9975 1.0087 1.0217 0.9974 0.9908 0.9916 0.9909 0.9945 0.9841 1.8682 0.9967 0.9652 0.9643 0.9969 0.9839 0.9844 0.9944 0.9855 0.9874 0.8817 0.9911 1.0300 1.2425 1.6601 1.6571 0.9476 0.9686 0.9110 0.8648 1.0284 1.0191 1.3862 1.3735 1.4650 0.9718 1.4577 0.9771 1.4245 0.9756 1.4320 0.9763 0.9742</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">-0.023330906</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.754976828598</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">22.59480 -22.45143 0.14338 14.71124 -14.55365 0.15760 -0.53391 1.25962 0.72571</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.75634</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.92246</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
