<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="52">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.53896"
                        y3="-2.719993"
                        z3="0.068182"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.194157"
                        y3="-0.851573"
                        z3="1.055195"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.581759"
                        y3="2.094621"
                        z3="0.125225"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.990167"
                        y3="-2.153775"
                        z3="0.501041"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.706564"
                        y3="-1.068824"
                        z3="-0.492422"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.685637"
                        y3="-2.157349"
                        z3="-0.278624"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.977836"
                        y3="-3.231207"
                        z3="0.124893"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.011189"
                        y3="-1.812359"
                        z3="1.970685"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.416815"
                        y3="-0.966502"
                        z3="-1.791476"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.397019"
                        y3="-1.812246"
                        z3="0.359119"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.503513"
                        y3="-0.223449"
                        z3="-2.004507"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.140761"
                        y3="-0.137053"
                        z3="-3.357897"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.166286"
                        y3="0.584923"
                        z3="-0.930929"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.857093"
                        y3="-2.484678"
                        z3="0.56934"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.562134"
                        y3="-1.409264"
                        z3="-0.207761"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.756227"
                        y3="-0.1566"
                        z3="0.355306"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.994058"
                        y3="-1.655947"
                        z3="-1.5074"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.355713"
                        y3="0.852637"
                        z3="-0.386824"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.612322"
                        y3="-0.650916"
                        z3="-2.232615"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.786946"
                        y3="0.609608"
                        z3="-1.682144"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.631125"
                        y3="2.723514"
                        z3="0.875968"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.267097"
                        y3="2.518396"
                        z3="0.706473"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.09246"
                        y3="3.640709"
                        z3="1.811327"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.373445"
                        y3="3.231153"
                        z3="1.491131"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.185917"
                        y3="4.354049"
                        z3="2.578157"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.821916"
                        y3="4.15038"
                        z3="2.427053"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.422827"
                        y3="-0.121012"
                        z3="-0.043163"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.616442"
                        y3="-2.919301"
                        z3="-1.047904"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.930902"
                        y3="-3.492527"
                        z3="-0.931532"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.997655"
                        y3="-2.900964"
                        z3="0.331198"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.797047"
                        y3="-4.138356"
                        z3="0.703925"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.722997"
                        y3="-2.673345"
                        z3="2.576378"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.023854"
                        y3="-1.531274"
                        z3="2.26537"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.349416"
                        y3="-0.988837"
                        z3="2.224777"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.002181"
                        y3="-1.525218"
                        z3="-2.625705"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.147814"
                        y3="0.893167"
                        z3="-3.722609"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.183501"
                        y3="-0.462217"
                        z3="-3.324117"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.621554"
                        y3="-0.748334"
                        z3="-4.095028"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.223162"
                        y3="0.320499"
                        z3="-0.846758"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.132759"
                        y3="1.6512"
                        z3="-1.168856"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.712263"
                        y3="0.445328"
                        z3="0.048181"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.365969"
                        y3="-3.44166"
                        z3="0.454488"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.826134"
                        y3="-2.242548"
                        z3="1.633243"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.411964"
                        y3="0.036762"
                        z3="1.362862"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.847132"
                        y3="-2.632783"
                        z3="-1.951276"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.952903"
                        y3="-0.842876"
                        z3="-3.241457"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.255961"
                        y3="1.404099"
                        z3="-2.247348"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.894432"
                        y3="1.803303"
                        z3="-0.014126"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.157715"
                        y3="3.790447"
                        z3="1.92853"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.686856"
                        y3="3.05907"
                        z3="1.362703"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.551454"
                        y3="5.06741"
                        z3="3.304966"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.116157"
                        y3="4.700892"
                        z3="3.034155"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.539,-2.72,.0682;-.1942,-.8516,1.0552;3.5818,2.0946,.1252;-2.9902,-2.1538,.501;-2.7066,-1.0688,-.4924;-1.6856,-2.1573,-.2786;-3.9778,-3.2312,.1249;-3.0112,-1.8124,1.9707;-3.4168,-.9665,-1.7915;-.397,-1.8122,.3591;-4.5035,-.2234,-2.0045;-5.1408,-.1371,-3.3579;-5.1663,.5849,-.9309;1.8571,-2.4847,.5693;2.5621,-1.4093,-.2078;2.7562,-.1566,.3553;2.9941,-1.6559,-1.5074;3.3557,.8526,-.3868;3.6123,-.6509,-2.2326;3.7869,.6096,-1.6821;2.6311,2.7235,.876;1.2671,2.5184,.7065;3.0925,3.6407,1.8113;.3734,3.2312,1.4911;2.1859,4.354,2.5782;.8219,4.1504,2.4271;-2.4228,-.121,-.0432;-1.6164,-2.9193,-1.0479;-3.9309,-3.4925,-.9315;-4.9977,-2.901,.3312;-3.797,-4.1384,.7039;-2.723,-2.6733,2.5764;-4.0239,-1.5313,2.2654;-2.3494,-.9888,2.2248;-3.0022,-1.5252,-2.6257;-5.1478,.8932,-3.7226;-6.1835,-.4622,-3.3241;-4.6216,-.7483,-4.095;-6.2232,.3205,-.8468;-5.1328,1.6512,-1.1689;-4.7123,.4453,.0482;2.366,-3.4417,.4545;1.8261,-2.2425,1.6332;2.412,.0368,1.3629;2.8471,-2.6328,-1.9513;3.9529,-.8429,-3.2415;4.256,1.4041,-2.2473;.8944,1.8033,-.0141;4.1577,3.7904,1.9285;-.6869,3.0591,1.3627;2.5515,5.0674,3.305;.1162,4.7009,3.0342;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1560</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">188</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1170</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2253.3270601001 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.874e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.039 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.207 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.360 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.53895956"
                                 y3="-2.7199929"
                                 z3="0.06818194">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.19415672"
                                 y3="-0.85157253"
                                 z3="1.05519533">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.58175887"
                                 y3="2.09462127"
                                 z3="0.125225">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.99016731"
                                 y3="-2.15377452"
                                 z3="0.50104051">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.70656353"
                                 y3="-1.06882382"
                                 z3="-0.4924224">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.68563675"
                                 y3="-2.15734853"
                                 z3="-0.27862358">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.97783554"
                                 y3="-3.23120709"
                                 z3="0.12489269">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.01118882"
                                 y3="-1.81235857"
                                 z3="1.97068544">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.41681518"
                                 y3="-0.96650165"
                                 z3="-1.79147581">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.39701896"
                                 y3="-1.81224618"
                                 z3="0.35911937">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.50351269"
                                 y3="-0.22344891"
                                 z3="-2.00450736">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.14076088"
                                 y3="-0.13705304"
                                 z3="-3.35789706">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.166286"
                                 y3="0.58492313"
                                 z3="-0.93092931">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.85709293"
                                 y3="-2.48467778"
                                 z3="0.56934015">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.56213369"
                                 y3="-1.40926437"
                                 z3="-0.20776082">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.75622667"
                                 y3="-0.15659992"
                                 z3="0.35530623">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.99405835"
                                 y3="-1.6559471"
                                 z3="-1.50739979">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.3557127"
                                 y3="0.85263686"
                                 z3="-0.38682355">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.61232247"
                                 y3="-0.65091611"
                                 z3="-2.23261491">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.78694571"
                                 y3="0.60960771"
                                 z3="-1.68214414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.63112493"
                                 y3="2.72351395"
                                 z3="0.87596823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.26709732"
                                 y3="2.51839561"
                                 z3="0.70647311">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.09246002"
                                 y3="3.64070946"
                                 z3="1.81132704">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.373445"
                                 y3="3.23115268"
                                 z3="1.49113089">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.18591746"
                                 y3="4.35404875"
                                 z3="2.57815695">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.82191597"
                                 y3="4.15038026"
                                 z3="2.42705332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.42282671"
                                 y3="-0.12101179"
                                 z3="-0.04316301">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.61644208"
                                 y3="-2.91930076"
                                 z3="-1.04790369">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.93090164"
                                 y3="-3.49252698"
                                 z3="-0.93153233">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.99765506"
                                 y3="-2.9009637"
                                 z3="0.3311976">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.79704669"
                                 y3="-4.13835569"
                                 z3="0.70392513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.7229972"
                                 y3="-2.67334486"
                                 z3="2.5763778">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.02385443"
                                 y3="-1.53127419"
                                 z3="2.26536984">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.34941556"
                                 y3="-0.98883665"
                                 z3="2.22477686">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.00218123"
                                 y3="-1.52521793"
                                 z3="-2.62570462">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.14781436"
                                 y3="0.89316662"
                                 z3="-3.72260867">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.18350083"
                                 y3="-0.46221674"
                                 z3="-3.32411694">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.62155406"
                                 y3="-0.74833402"
                                 z3="-4.09502764">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.22316171"
                                 y3="0.32049896"
                                 z3="-0.8467579">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.13275883"
                                 y3="1.65119965"
                                 z3="-1.16885608">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.71226268"
                                 y3="0.44532774"
                                 z3="0.04818148">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.36596927"
                                 y3="-3.44165997"
                                 z3="0.45448775">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.82613434"
                                 y3="-2.2425475"
                                 z3="1.63324289">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.41196415"
                                 y3="0.0367621"
                                 z3="1.36286231">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.84713227"
                                 y3="-2.63278342"
                                 z3="-1.95127621">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.95290262"
                                 y3="-0.84287579"
                                 z3="-3.24145727">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.25596108"
                                 y3="1.40409947"
                                 z3="-2.24734788">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.8944321"
                                 y3="1.80330289"
                                 z3="-0.01412595">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.15771516"
                                 y3="3.79044659"
                                 z3="1.9285302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.68685562"
                                 y3="3.05907034"
                                 z3="1.36270329">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.55145395"
                                 y3="5.0674096"
                                 z3="3.30496634">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.11615733"
                                 y3="4.70089241"
                                 z3="3.03415485">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C23H26O3">
                           <atomArray count="23 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.539,-2.72,.0682;-.1942,-.8516,1.0552;3.5818,2.0946,.1252;-2.9902,-2.1538,.501;-2.7066,-1.0688,-.4924;-1.6856,-2.1573,-.2786;-3.9778,-3.2312,.1249;-3.0112,-1.8124,1.9707;-3.4168,-.9665,-1.7915;-.397,-1.8122,.3591;-4.5035,-.2234,-2.0045;-5.1408,-.1371,-3.3579;-5.1663,.5849,-.9309;1.8571,-2.4847,.5693;2.5621,-1.4093,-.2078;2.7562,-.1566,.3553;2.9941,-1.6559,-1.5074;3.3557,.8526,-.3868;3.6123,-.6509,-2.2326;3.7869,.6096,-1.6821;2.6311,2.7235,.876;1.2671,2.5184,.7065;3.0925,3.6407,1.8113;.3734,3.2312,1.4911;2.1859,4.354,2.5782;.8219,4.1504,2.4271;-2.4228,-.121,-.0432;-1.6164,-2.9193,-1.0479;-3.9309,-3.4925,-.9315;-4.9977,-2.901,.3312;-3.797,-4.1384,.7039;-2.723,-2.6733,2.5764;-4.0239,-1.5313,2.2654;-2.3494,-.9888,2.2248;-3.0022,-1.5252,-2.6257;-5.1478,.8932,-3.7226;-6.1835,-.4622,-3.3241;-4.6216,-.7483,-4.095;-6.2232,.3205,-.8468;-5.1328,1.6512,-1.1689;-4.7123,.4453,.0482;2.366,-3.4417,.4545;1.8261,-2.2425,1.6332;2.412,.0368,1.3629;2.8471,-2.6328,-1.9513;3.9529,-.8429,-3.2415;4.256,1.4041,-2.2473;.8944,1.8033,-.0141;4.1577,3.7904,1.9285;-.6869,3.0591,1.3627;2.5515,5.0674,3.305;.1162,4.7009,3.0342;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
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                        id="a1"
                        x3="0.53896"
                        y3="-2.719993"
                        z3="0.068182"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.194157"
                        y3="-0.851573"
                        z3="1.055195"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.581759"
                        y3="2.094621"
                        z3="0.125225"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.990167"
                        y3="-2.153775"
                        z3="0.501041"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.706564"
                        y3="-1.068824"
                        z3="-0.492422"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.685637"
                        y3="-2.157349"
                        z3="-0.278624"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.977836"
                        y3="-3.231207"
                        z3="0.124893"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.011189"
                        y3="-1.812359"
                        z3="1.970685"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.416815"
                        y3="-0.966502"
                        z3="-1.791476"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.397019"
                        y3="-1.812246"
                        z3="0.359119"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.503513"
                        y3="-0.223449"
                        z3="-2.004507"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.140761"
                        y3="-0.137053"
                        z3="-3.357897"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.166286"
                        y3="0.584923"
                        z3="-0.930929"/>
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                        id="a14"
                        x3="1.857093"
                        y3="-2.484678"
                        z3="0.56934"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.562134"
                        y3="-1.409264"
                        z3="-0.207761"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.756227"
                        y3="-0.1566"
                        z3="0.355306"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.994058"
                        y3="-1.655947"
                        z3="-1.5074"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.355713"
                        y3="0.852637"
                        z3="-0.386824"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.612322"
                        y3="-0.650916"
                        z3="-2.232615"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.786946"
                        y3="0.609608"
                        z3="-1.682144"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.631125"
                        y3="2.723514"
                        z3="0.875968"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.267097"
                        y3="2.518396"
                        z3="0.706473"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.09246"
                        y3="3.640709"
                        z3="1.811327"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.373445"
                        y3="3.231153"
                        z3="1.491131"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.185917"
                        y3="4.354049"
                        z3="2.578157"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.821916"
                        y3="4.15038"
                        z3="2.427053"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.422827"
                        y3="-0.121012"
                        z3="-0.043163"/>
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                        id="a28"
                        x3="-1.616442"
                        y3="-2.919301"
                        z3="-1.047904"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.930902"
                        y3="-3.492527"
                        z3="-0.931532"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.997655"
                        y3="-2.900964"
                        z3="0.331198"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.797047"
                        y3="-4.138356"
                        z3="0.703925"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.722997"
                        y3="-2.673345"
                        z3="2.576378"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.023854"
                        y3="-1.531274"
                        z3="2.26537"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.349416"
                        y3="-0.988837"
                        z3="2.224777"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.002181"
                        y3="-1.525218"
                        z3="-2.625705"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.147814"
                        y3="0.893167"
                        z3="-3.722609"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.183501"
                        y3="-0.462217"
                        z3="-3.324117"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.621554"
                        y3="-0.748334"
                        z3="-4.095028"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.223162"
                        y3="0.320499"
                        z3="-0.846758"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.132759"
                        y3="1.6512"
                        z3="-1.168856"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.712263"
                        y3="0.445328"
                        z3="0.048181"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.365969"
                        y3="-3.44166"
                        z3="0.454488"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.826134"
                        y3="-2.242548"
                        z3="1.633243"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.411964"
                        y3="0.036762"
                        z3="1.362862"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.847132"
                        y3="-2.632783"
                        z3="-1.951276"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.952903"
                        y3="-0.842876"
                        z3="-3.241457"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.255961"
                        y3="1.404099"
                        z3="-2.247348"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.894432"
                        y3="1.803303"
                        z3="-0.014126"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.157715"
                        y3="3.790447"
                        z3="1.92853"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.686856"
                        y3="3.05907"
                        z3="1.362703"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.551454"
                        y3="5.06741"
                        z3="3.304966"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.116157"
                        y3="4.700892"
                        z3="3.034155"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2253.32706010</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3371.17426246</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5995.61798992</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2624.44372745</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2230.71566565</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1112.86846329</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00447379</scalar>
                  <list id="dftcomponents">
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                     <scalar dataType="xsd:double" dictRef="cc:betae">93.999996905595</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">187.999993811191</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.234010639914</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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17.0332 17.0896 17.1851 17.2913 17.3874 17.5576 17.7091 17.7525 17.9346 18.0920 18.3706 18.5667 18.6828 18.8850 18.9622 19.1860 19.3111 19.3667 19.5304 19.5691 19.6778 19.7976 19.8235 20.0765 20.1703 20.2906 20.4563 20.5883 20.6205 20.8842 20.9083 21.0000 21.1176 21.2358 21.3576 21.5128 21.7397 21.8936 21.9506 22.0490 22.2801 22.4075 22.6479 22.8082 22.9012 23.0444 23.2162 23.4610 23.5464 23.5693 23.7161 23.9159 23.9309 24.0891 24.2575 24.4492 24.4966 24.7017 24.7592 24.9619 25.0793 25.1452 25.3285 25.5068 25.5390 25.9501 26.0931 26.1702 26.3169 26.5450 26.6723 26.7410 26.9450 27.0562 27.2465 27.3180 27.4888 27.5803 27.7184 27.8252 27.9119 28.0229 28.1909 28.4368 28.5619 28.6395 28.7318 28.8113 28.8533 29.0194 29.1742 29.2449 29.3816 29.4902 29.5416 29.6067 29.7259 29.8186 30.0751 30.1795 30.3253 30.3969 30.6581 30.7360 30.8698 30.9405 31.0916 31.2777 31.4216 31.5042 31.5387 31.7151 31.7677 31.8855 32.1476 32.3818 32.4454 32.5032 32.6346 32.7859 32.9417 33.0571 33.0885 33.1236 33.3561 33.4913 33.6853 33.7757 33.9221 34.0939 34.2020 34.3101 34.4826 34.7552 34.8024 35.1885 35.2769 35.3667 35.5398 35.6556 35.7243 35.8105 36.1444 36.1673 36.2825 36.4053 36.4876 36.6476 36.7916 36.8165 36.8793 37.1239 37.2447 37.3260 37.4631 37.6557 37.8099 37.8829 38.0590 38.1424 38.2386 38.3707 38.4139 38.5178 38.6628 38.7770 38.8841 38.9590 39.0718 39.1227 39.2894 39.5812 39.6495 39.6718 39.7695 39.9064 39.9991 40.2310 40.4524 40.7632 40.8183 41.0512 41.1467 41.2425 41.2796 41.3674 41.6645 41.7262 41.8726 41.9042 42.0158 42.0734 42.1676 42.3533 42.4707 42.5890 42.8182 42.8694 43.0180 43.1214 43.2412 43.3127 43.3375 43.4688 43.6361 43.8327 43.8936 43.9589 44.1167 44.3441 44.5374 44.6401 44.7225 44.7778 44.9548 44.9962 45.2155 45.2348 45.4989 45.6031 45.6605 45.8867 45.9451 46.0875 46.1253 46.2229 46.4879 46.6886 46.8088 46.9535 47.0511 47.1679 47.4467 47.5192 47.6847 47.7479 47.8240 48.0557 48.4447 48.5518 48.7758 48.8738 48.9736 49.0895 49.1560 49.3625 49.4714 49.8021 49.9092 50.0133 50.1505 50.3036 50.4130 50.7248 51.0875 51.4052 51.5998 51.7569 52.0586 52.2436 52.5266 52.8756 52.9608 53.1409 53.4147 53.4497 53.7410 54.2032 54.5653 54.6376 54.8575 55.1203 55.4276 55.6529 55.7801 56.1666 56.5514 56.5832 56.7819 56.9267 57.2431 57.5089 57.5864 57.6521 57.9756 58.0920 58.2653 58.3930 58.9478 59.0992 59.3753 59.5801 59.9772 60.0456 60.2222 60.4957 60.6417 60.8874 61.0307 61.1661 61.4478 61.5588 62.3678 62.5476 62.7529 63.0031 63.1168 63.2982 63.3786 63.8812 63.9888 64.3045 64.5815 64.7771 64.9087 65.1919 65.6915 65.7461 66.0546 66.2377 66.6652 66.7610 67.0315 67.1834 67.4095 67.8201 67.9275 67.9970 68.1154 68.4520 68.8589 69.0354 69.2912 69.6026 69.8023 69.8915 70.1753 70.4743 70.6426 70.8505 71.1523 71.3184 71.6391 71.8519 72.0176 72.1323 72.7781 72.9923 73.0976 73.2627 73.4905 73.7661 74.1792 74.2919 74.3347 74.5498 74.8049 74.9503 75.0008 75.2340 75.3110 75.4053 75.8626 76.0515 76.1946 76.3952 76.5923 76.6188 76.7192 76.8886 77.0773 77.1808 77.6230 77.7985 77.8161 77.8768 77.9644 78.3326 78.4366 78.5159 78.6457 78.8093 78.9106 78.9933 79.0647 79.2413 79.2938 79.3593 79.5103 79.5861 79.6611 79.8762 79.9460 80.1124 80.2044 80.4785 80.6740 80.7652 80.9723 81.0533 81.3317 81.3651 81.5186 81.5506 81.7229 81.9562 82.0914 82.1279 82.2876 82.4125 82.5110 82.6166 82.7835 82.9332 83.0291 83.0981 83.2802 83.4659 83.6445 83.6734 83.7575 83.9052 84.1366 84.2221 84.2694 84.5663 84.6437 84.7001 84.8257 84.8857 85.0725 85.1720 85.3145 85.4083 85.5687 85.6020 85.7518 85.8015 85.8978 85.9685 86.0322 86.2374 86.3676 86.4653 86.5260 86.6370 86.6588 86.8231 86.9537 87.1206 87.2664 87.3905 87.5450 87.6545 87.7664 87.9687 88.0944 88.2753 88.3905 88.4406 88.6649 88.8176 89.0764 89.0972 89.2570 89.3372 89.4260 89.4670 89.6932 89.8205 89.9388 90.1337 90.3144 90.3911 90.5281 90.6321 90.8558 90.9892 91.0594 91.1447 91.2555 91.4963 91.6795 91.9984 92.0804 92.2009 92.2529 92.4139 92.6235 92.7148 92.7709 92.7901 92.9965 93.1572 93.2486 93.3269 93.3702 93.3936 93.4626 93.6199 93.7333 93.8193 93.8821 93.9877 94.1378 94.2497 94.4636 94.6083 94.7580 94.8122 94.9626 95.0163 95.0825 95.3064 95.4032 95.5298 95.7219 95.8121 95.8956 95.9904 96.1114 96.4107 96.4660 96.6928 96.7387 96.7767 96.8894 97.1842 97.1975 97.3851 97.4773 97.5249 97.6240 97.7424 97.9102 97.9328 98.0972 98.2702 98.5607 98.6876 98.7476 98.8693 98.9493 99.0900 99.1489 99.2960 99.4124 99.5528 99.6930 99.8652 100.0306 100.2023 100.2745 100.4591 100.5498 100.8046 101.0201 101.2360 101.2877 101.4831 101.6453 101.8598 101.9156 102.1843 102.4637 102.5202 102.7101 102.9345 103.0573 103.1565 103.3694 103.5630 103.7978 103.9344 104.0623 104.2686 104.4207 104.6634 104.7587 104.9741 105.0822 105.1935 105.4268 105.5564 105.5921 105.7050 105.7432 105.8123 106.0250 106.2658 106.3214 106.4105 106.5503 106.6672 106.6732 106.9711 107.0306 107.2557 107.3789 107.4229 107.6353 107.7295 107.8090 107.9982 108.1664 108.2285 108.7238 108.7659 108.9857 109.0714 109.1582 109.3098 109.3210 109.4921 109.6528 109.7842 109.8389 109.9646 110.1018 110.1920 110.3519 110.5032 110.6351 110.7555 110.9120 111.0619 111.4292 111.5383 111.6817 111.8615 112.0583 112.1291 112.3499 112.5464 112.7347 113.0770 113.1944 113.2910 113.4336 113.6116 113.6859 113.9249 114.0794 114.1859 114.3852 114.5501 114.5917 114.7358 114.8928 115.1872 115.2545 115.3457 115.4971 115.6931 115.8394 115.9381 115.9959 116.0821 116.2307 116.3125 116.4021 116.6115 116.7219 116.8069 116.9312 117.0832 117.2287 117.2674 117.3497 117.5912 117.6860 117.8045 117.9172 118.2580 118.3868 118.4344 118.4966 118.6065 118.7977 118.8528 119.0065 119.0714 119.1395 119.1710 119.4113 119.5131 119.6109 119.8398 119.9507 120.2775 120.3042 120.3872 120.6031 120.8126 121.0214 121.1551 121.3161 121.3924 121.6071 121.9533 122.0714 122.3130 122.4029 122.6086 122.6919 122.8087 123.2266 123.3894 123.4298 123.8786 124.1249 124.5781 124.8217 125.0224 125.2268 125.3236 125.7264 125.9353 126.1934 126.4478 126.6453 126.7399 126.8344 127.5552 127.8569 128.2264 128.4658 128.7339 128.8304 129.0218 129.2073 129.3140 129.4423 129.5551 129.7450 129.8419 129.9376 130.1300 130.2788 130.4970 130.6378 130.6759 130.8416 131.0215 131.2339 131.2803 131.5456 131.6778 131.8236 132.0493 132.2204 132.3385 132.8129 133.0677 133.2151 133.3601 133.4826 133.5154 133.8847 134.1017 134.3933 134.8040 134.9695 135.1267 135.1937 135.2952 135.6800 135.8812 135.9717 136.3077 136.7425 137.1309 137.3228 137.8646 138.3262 138.7042 138.8563 138.9626 139.2072 139.4032 139.4944 139.9012 140.0330 140.2753 140.4951 140.8055 141.3731 141.4021 141.5636 141.6570 142.1147 142.5410 142.8036 143.3190 143.5726 144.1059 144.1964 144.4413 144.5238 144.6682 144.8981 144.9454 145.1167 145.3708 145.4740 145.5785 145.6851 145.8850 146.0350 146.2676 146.4733 146.6873 146.9854 147.2356 147.4394 147.5839 147.8501 147.9697 148.0005 148.1957 148.3461 148.5763 148.7311 149.0732 149.1104 149.4232 149.4926 149.6856 149.8957 150.0549 150.3823 150.5816 150.6910 151.0349 151.3890 151.6709 151.8000 152.0161 152.3305 152.5432 152.7673 153.0015 153.5626 153.6369 154.1249 154.3911 154.4612 154.9010 154.9900 155.4827 156.0840 156.2430 156.4525 156.5082 156.9310 157.2647 157.3375 157.5539 157.6592 157.8058 158.2813 158.6979 159.0897 159.4233 159.6129 160.0262 160.0941 160.4228 160.8739 161.3770 161.8762 162.1740 163.0108 163.7140 164.5336 164.8875 166.3630 167.2729 168.9278 170.4911 171.4416 172.2498 173.1643 173.2851 174.7954 176.6656 178.2310 179.3224 180.0026 181.1299 182.6369 185.6833 186.6710 186.8712 187.9472 189.5443 189.6418 192.6154 192.8328 193.9590 195.4108 197.4470 199.6796 202.7617 205.1507 206.9439 207.0164 618.3229 620.7842 622.4281 627.2544 631.0827 631.5772 632.3991 634.2592 634.5793 635.4977 635.7586 637.1980 637.5653 639.1282 639.8302 642.8819 643.1956 644.8409 647.8180 650.6134 650.9064 657.6003 658.5220 1200.9234 1209.9269 1215.3367</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="52">-0.265355 -0.408465 -0.300548 0.113625 -0.044793 -0.098460 -0.239727 -0.277325 -0.187100 0.367832 -0.028150 -0.212378 -0.235764 0.050893 0.003161 -0.151999 -0.200626 0.239842 -0.079992 -0.214635 0.275529 -0.163643 -0.231627 -0.103581 -0.082633 -0.155660 0.106393 0.075625 0.079874 0.086594 0.093000 0.088727 0.082584 0.104122 0.088930 0.086574 0.083862 0.079013 0.084346 0.094267 0.080265 0.114351 0.103922 0.129065 0.110921 0.124145 0.124572 0.125953 0.120893 0.120527 0.121780 0.121277</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="52">8.2654 8.4085 8.3005 5.8864 6.0448 6.0985 6.2397 6.2773 6.1871 5.6322 6.0281 6.2124 6.2358 5.9491 5.9968 6.1520 6.2006 5.7602 6.0800 6.2146 5.7245 6.1636 6.2316 6.1036 6.0826 6.1557 0.8936 0.9244 0.9201 0.9134 0.9070 0.9113 0.9174 0.8959 0.9111 0.9134 0.9161 0.9210 0.9157 0.9057 0.9197 0.8856 0.8961 0.8709 0.8891 0.8759 0.8754 0.8740 0.8791 0.8795 0.8782 0.8787</array>
                     <array dataType="xsd:double" dictRef="o:za" size="52">8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="52">-0.2654 -0.4085 -0.3005 0.1136 -0.0448 -0.0985 -0.2397 -0.2773 -0.1871 0.3678 -0.0281 -0.2124 -0.2358 0.0509 0.0032 -0.1520 -0.2006 0.2398 -0.0800 -0.2146 0.2755 -0.1636 -0.2316 -0.1036 -0.0826 -0.1557 0.1064 0.0756 0.0799 0.0866 0.0930 0.0887 0.0826 0.1041 0.0889 0.0866 0.0839 0.0790 0.0843 0.0943 0.0803 0.1144 0.1039 0.1291 0.1109 0.1241 0.1246 0.1260 0.1209 0.1205 0.1218 0.1213</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">2.1360 2.0822 2.1149 3.7058 3.8158 3.8926 3.9068 3.9071 3.8559 4.2066 3.7372 3.9409 3.9431 3.8639 3.6423 3.9046 4.0240 3.8458 3.9220 4.0582 3.7967 3.9287 4.0414 3.9535 3.9296 3.9689 1.0200 1.0366 1.0077 1.0047 1.0050 1.0028 1.0021 1.0209 1.0146 0.9977 0.9988 1.0108 1.0009 1.0005 1.0109 0.9915 1.0098 1.0205 1.0135 0.9991 1.0127 1.0134 1.0158 1.0010 0.9991 1.0012</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">2.1360 2.0822 2.1149 3.7058 3.8158 3.8926 3.9068 3.9071 3.8559 4.2066 3.7372 3.9409 3.9431 3.8639 3.6423 3.9046 4.0240 3.8458 3.9220 4.0582 3.7967 3.9287 4.0414 3.9535 3.9296 3.9689 1.0200 1.0366 1.0077 1.0047 1.0050 1.0028 1.0021 1.0209 1.0146 0.9977 0.9988 1.0108 1.0009 1.0005 1.0109 0.9915 1.0098 1.0205 1.0135 0.9991 1.0127 1.0134 1.0158 1.0010 0.9991 1.0012</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="52">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="54">1.1701 0.8843 1.9110 0.9662 0.9725 0.9176 0.8780 0.9367 0.9471 0.9363 0.9372 1.0003 1.0288 1.0237 0.9849 0.9930 0.9935 0.9913 0.9923 0.9882 1.8525 1.0016 0.9695 0.9635 0.9821 0.9854 0.9981 0.9851 0.9862 1.0020 0.9139 0.9890 1.0211 1.3472 1.4034 1.3883 0.9595 1.4567 0.9755 1.4345 1.4306 0.9769 0.9715 1.3666 1.4013 1.4309 0.9618 1.4545 0.9731 1.4395 0.9735 1.4193 0.9767 0.9794</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="54">0 9 0 13 1 9 2 17 2 20 3 4 3 5 3 6 3 7 4 5 4 8 4 26 5 9 5 27 6 28 6 29 6 30 7 31 7 32 7 33 8 10 8 34 10 11 10 12 11 35 11 36 11 37 12 38 12 39 12 40 13 14 13 41 13 42 14 15 14 16 15 17 15 43 16 18 16 44 17 19 18 19 18 45 19 46 20 21 20 22 21 23 21 47 22 24 22 48 23 25 23 49 24 25 24 50 25 51</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.024691138</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1117.871893500900</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-34.30930 33.61574 -0.69356 -7.17301 6.56827 -0.60474 -3.94825 3.65757 -0.29068</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.96500</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.45284</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
