<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.090563"
                        y3="1.68321"
                        z3="-1.160263"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.520117"
                        y3="1.282078"
                        z3="0.996117"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.631768"
                        y3="0.243863"
                        z3="0.687048"/>
                  <atom elementType="C"
                        id="a4"
                        x3="5.057562"
                        y3="-0.200403"
                        z3="0.088737"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.97361"
                        y3="-1.176551"
                        z3="-0.221841"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.866587"
                        y3="0.271281"
                        z3="-0.713038"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.301348"
                        y3="0.265475"
                        z3="1.503629"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.337647"
                        y3="-0.332969"
                        z3="-0.705559"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.044473"
                        y3="-1.707106"
                        z3="0.806338"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.786896"
                        y3="1.117868"
                        z3="-0.164863"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.817317"
                        y3="-2.161458"
                        z3="0.550005"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.932905"
                        y3="-2.688888"
                        z3="1.637905"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.207166"
                        y3="-2.156452"
                        z3="-0.81762"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.921335"
                        y3="2.416424"
                        z3="-0.785304"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.214696"
                        y3="1.513329"
                        z3="-0.454096"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.107467"
                        y3="0.865879"
                        z3="-1.367122"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.588342"
                        y3="1.087133"
                        z3="0.775327"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.943947"
                        y3="0.107876"
                        z3="-0.619546"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.074951"
                        y3="-0.792082"
                        z3="-0.961941"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.399379"
                        y3="-0.306493"
                        z3="-0.424132"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.025623"
                        y3="-0.958712"
                        z3="0.629163"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.008738"
                        y3="0.816812"
                        z3="-0.973952"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.241529"
                        y3="-0.504728"
                        z3="1.121387"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.222851"
                        y3="1.272113"
                        z3="-0.487405"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.844662"
                        y3="0.610504"
                        z3="0.562865"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.198152"
                        y3="-1.871692"
                        z3="-1.026951"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.035073"
                        y3="0.412621"
                        z3="-1.774635"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.98871"
                        y3="-0.424328"
                        z3="1.997762"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.771256"
                        y3="1.250291"
                        z3="1.502014"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.399858"
                        y3="0.337246"
                        z3="2.102677"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.154578"
                        y3="-0.672028"
                        z3="-1.726247"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.862746"
                        y3="0.622139"
                        z3="-0.762869"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.008291"
                        y3="-1.053964"
                        z3="-0.234622"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.399555"
                        y3="-1.726602"
                        z3="1.831181"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.422977"
                        y3="-2.671036"
                        z3="2.610447"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.624879"
                        y3="-3.71767"
                        z3="1.434333"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.017828"
                        y3="-2.095606"
                        z3="1.710071"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.888311"
                        y3="-3.161671"
                        z3="-1.105279"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.880758"
                        y3="-1.784234"
                        z3="-1.586609"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.314645"
                        y3="-1.526563"
                        z3="-0.836777"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.685591"
                        y3="3.025502"
                        z3="-1.657454"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.140586"
                        y3="3.088822"
                        z3="0.04536"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.11485"
                        y3="0.953116"
                        z3="-2.442193"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.197081"
                        y3="1.281705"
                        z3="1.75985"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.874467"
                        y3="-1.801198"
                        z3="-0.589555"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.118819"
                        y3="-0.871636"
                        z3="-2.050269"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.558954"
                        y3="-1.831001"
                        z3="1.070864"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.523812"
                        y3="1.342619"
                        z3="-1.788287"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.716775"
                        y3="-1.02477"
                        z3="1.942807"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.686181"
                        y3="2.145294"
                        z3="-0.927839"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.793352"
                        y3="0.964892"
                        z3="0.943755"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:2.0906,1.6832,-1.1603;2.5201,1.2821,.9961;-1.6318,.2439,.687;5.0576,-.2004,.0887;3.9736,-1.1766,-.2218;3.8666,.2713,-.713;5.3013,.2655,1.5036;6.3376,-.333,-.7056;3.0445,-1.7071,.8063;2.7869,1.1179,-.1649;1.8173,-2.1615,.55;.9329,-2.6889,1.6379;1.2072,-2.1565,-.8176;.9213,2.4164,-.7853;-.2147,1.5133,-.4541;-1.1075,.8659,-1.3671;-.5883,1.0871,.7753;-1.9439,.1079,-.6195;-3.075,-.7921,-.9619;-4.3994,-.3065,-.4241;-5.0256,-.9587,.6292;-5.0087,.8168,-.974;-6.2415,-.5047,1.1214;-6.2229,1.2721,-.4874;-6.8447,.6105,.5629;4.1982,-1.8717,-1.027;4.0351,.4126,-1.7746;5.9887,-.4243,1.9978;5.7713,1.2503,1.502;4.3999,.3372,2.1027;6.1546,-.672,-1.7262;6.8627,.6221,-.7629;7.0083,-1.054,-.2346;3.3996,-1.7266,1.8312;1.423,-2.671,2.6104;.6249,-3.7177,1.4343;.0178,-2.0956,1.7101;.8883,-3.1617,-1.1053;1.8808,-1.7842,-1.5866;.3146,-1.5266,-.8368;.6856,3.0255,-1.6575;1.1406,3.0888,.0454;-1.1148,.9531,-2.4422;-.1971,1.2817,1.7598;-2.8745,-1.8012,-.5896;-3.1188,-.8716,-2.0503;-4.559,-1.831,1.0709;-4.5238,1.3426,-1.7883;-6.7168,-1.0248,1.9428;-6.6862,2.1453,-.9278;-7.7934,.9649,.9438;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1511</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1139</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2162.3047397765 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.978e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.392 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.222 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.620 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="2.09056309"
                                 y3="1.68321034"
                                 z3="-1.1602631">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.52011724"
                                 y3="1.28207802"
                                 z3="0.99611695">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.63176841"
                                 y3="0.24386309"
                                 z3="0.68704826">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="5.05756182"
                                 y3="-0.20040294"
                                 z3="0.08873727">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.97361026"
                                 y3="-1.17655126"
                                 z3="-0.22184083">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.86658651"
                                 y3="0.27128054"
                                 z3="-0.71303824">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.30134781"
                                 y3="0.26547457"
                                 z3="1.50362914">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.33764721"
                                 y3="-0.33296945"
                                 z3="-0.70555876">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.04447259"
                                 y3="-1.70710581"
                                 z3="0.80633756">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.78689641"
                                 y3="1.11786789"
                                 z3="-0.16486253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.81731731"
                                 y3="-2.16145793"
                                 z3="0.55000509">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.93290502"
                                 y3="-2.68888826"
                                 z3="1.63790515">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.20716631"
                                 y3="-2.15645172"
                                 z3="-0.81762025">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.92133521"
                                 y3="2.4164244"
                                 z3="-0.78530363">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.21469613"
                                 y3="1.51332865"
                                 z3="-0.45409606">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.10746717"
                                 y3="0.86587925"
                                 z3="-1.36712249">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.58834215"
                                 y3="1.08713302"
                                 z3="0.77532676">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.9439475"
                                 y3="0.10787563"
                                 z3="-0.61954601">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.0749507"
                                 y3="-0.79208165"
                                 z3="-0.96194073">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.39937865"
                                 y3="-0.30649341"
                                 z3="-0.42413227">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.02562257"
                                 y3="-0.95871183"
                                 z3="0.62916299">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.00873823"
                                 y3="0.81681224"
                                 z3="-0.97395239">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.24152864"
                                 y3="-0.50472807"
                                 z3="1.12138738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.22285055"
                                 y3="1.27211262"
                                 z3="-0.48740505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.84466235"
                                 y3="0.61050404"
                                 z3="0.56286518">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.19815244"
                                 y3="-1.87169197"
                                 z3="-1.0269513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.03507348"
                                 y3="0.41262143"
                                 z3="-1.77463526">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.9887098"
                                 y3="-0.42432822"
                                 z3="1.99776183">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.77125622"
                                 y3="1.25029144"
                                 z3="1.5020139">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.39985813"
                                 y3="0.33724576"
                                 z3="2.10267727">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.15457765"
                                 y3="-0.67202817"
                                 z3="-1.72624683">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.86274602"
                                 y3="0.62213857"
                                 z3="-0.7628688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.00829081"
                                 y3="-1.05396409"
                                 z3="-0.23462195">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.39955479"
                                 y3="-1.72660226"
                                 z3="1.83118116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.42297735"
                                 y3="-2.67103606"
                                 z3="2.61044689">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.62487915"
                                 y3="-3.71767039"
                                 z3="1.43433293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.01782842"
                                 y3="-2.09560626"
                                 z3="1.71007068">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.88831127"
                                 y3="-3.16167147"
                                 z3="-1.10527888">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.88075787"
                                 y3="-1.78423423"
                                 z3="-1.58660939">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.3146452"
                                 y3="-1.52656288"
                                 z3="-0.83677687">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.685591"
                                 y3="3.02550194"
                                 z3="-1.65745379">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.14058598"
                                 y3="3.08882168"
                                 z3="0.04536041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.11484964"
                                 y3="0.95311637"
                                 z3="-2.44219323">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.19708064"
                                 y3="1.28170454"
                                 z3="1.75984957">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.8744674"
                                 y3="-1.80119794"
                                 z3="-0.58955466">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.1188192"
                                 y3="-0.87163578"
                                 z3="-2.05026917">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.55895388"
                                 y3="-1.83100148"
                                 z3="1.07086371">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.52381239"
                                 y3="1.34261938"
                                 z3="-1.78828741">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.71677454"
                                 y3="-1.02476957"
                                 z3="1.94280744">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.68618128"
                                 y3="2.14529396"
                                 z3="-0.92783903">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.79335176"
                                 y3="0.9648921"
                                 z3="0.94375509">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:2.0906,1.6832,-1.1603;2.5201,1.2821,.9961;-1.6318,.2439,.687;5.0576,-.2004,.0887;3.9736,-1.1766,-.2218;3.8666,.2713,-.713;5.3013,.2655,1.5036;6.3376,-.333,-.7056;3.0445,-1.7071,.8063;2.7869,1.1179,-.1649;1.8173,-2.1615,.55;.9329,-2.6889,1.6379;1.2072,-2.1565,-.8176;.9213,2.4164,-.7853;-.2147,1.5133,-.4541;-1.1075,.8659,-1.3671;-.5883,1.0871,.7753;-1.9439,.1079,-.6195;-3.075,-.7921,-.9619;-4.3994,-.3065,-.4241;-5.0256,-.9587,.6292;-5.0087,.8168,-.974;-6.2415,-.5047,1.1214;-6.2229,1.2721,-.4874;-6.8447,.6105,.5629;4.1982,-1.8717,-1.027;4.0351,.4126,-1.7746;5.9887,-.4243,1.9978;5.7713,1.2503,1.502;4.3999,.3372,2.1027;6.1546,-.672,-1.7262;6.8627,.6221,-.7629;7.0083,-1.054,-.2346;3.3996,-1.7266,1.8312;1.423,-2.671,2.6104;.6249,-3.7177,1.4343;.0178,-2.0956,1.7101;.8883,-3.1617,-1.1053;1.8808,-1.7842,-1.5866;.3146,-1.5266,-.8368;.6856,3.0255,-1.6575;1.1406,3.0888,.0454;-1.1148,.9531,-2.4422;-.1971,1.2817,1.7598;-2.8745,-1.8012,-.5896;-3.1188,-.8716,-2.0503;-4.559,-1.831,1.0709;-4.5238,1.3426,-1.7883;-6.7168,-1.0248,1.9428;-6.6862,2.1453,-.9278;-7.7934,.9649,.9438;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.090563"
                        y3="1.68321"
                        z3="-1.160263"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.520117"
                        y3="1.282078"
                        z3="0.996117"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.631768"
                        y3="0.243863"
                        z3="0.687048"/>
                  <atom elementType="C"
                        id="a4"
                        x3="5.057562"
                        y3="-0.200403"
                        z3="0.088737"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.97361"
                        y3="-1.176551"
                        z3="-0.221841"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.866587"
                        y3="0.271281"
                        z3="-0.713038"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.301348"
                        y3="0.265475"
                        z3="1.503629"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.337647"
                        y3="-0.332969"
                        z3="-0.705559"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.044473"
                        y3="-1.707106"
                        z3="0.806338"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.786896"
                        y3="1.117868"
                        z3="-0.164863"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.817317"
                        y3="-2.161458"
                        z3="0.550005"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.932905"
                        y3="-2.688888"
                        z3="1.637905"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.207166"
                        y3="-2.156452"
                        z3="-0.81762"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.921335"
                        y3="2.416424"
                        z3="-0.785304"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.214696"
                        y3="1.513329"
                        z3="-0.454096"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.107467"
                        y3="0.865879"
                        z3="-1.367122"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.588342"
                        y3="1.087133"
                        z3="0.775327"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.943947"
                        y3="0.107876"
                        z3="-0.619546"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.074951"
                        y3="-0.792082"
                        z3="-0.961941"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.399379"
                        y3="-0.306493"
                        z3="-0.424132"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.025623"
                        y3="-0.958712"
                        z3="0.629163"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.008738"
                        y3="0.816812"
                        z3="-0.973952"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.241529"
                        y3="-0.504728"
                        z3="1.121387"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.222851"
                        y3="1.272113"
                        z3="-0.487405"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.844662"
                        y3="0.610504"
                        z3="0.562865"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.198152"
                        y3="-1.871692"
                        z3="-1.026951"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.035073"
                        y3="0.412621"
                        z3="-1.774635"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.98871"
                        y3="-0.424328"
                        z3="1.997762"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.771256"
                        y3="1.250291"
                        z3="1.502014"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.399858"
                        y3="0.337246"
                        z3="2.102677"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.154578"
                        y3="-0.672028"
                        z3="-1.726247"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.862746"
                        y3="0.622139"
                        z3="-0.762869"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.008291"
                        y3="-1.053964"
                        z3="-0.234622"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.399555"
                        y3="-1.726602"
                        z3="1.831181"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.422977"
                        y3="-2.671036"
                        z3="2.610447"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.624879"
                        y3="-3.71767"
                        z3="1.434333"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.017828"
                        y3="-2.095606"
                        z3="1.710071"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.888311"
                        y3="-3.161671"
                        z3="-1.105279"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.880758"
                        y3="-1.784234"
                        z3="-1.586609"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.314645"
                        y3="-1.526563"
                        z3="-0.836777"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.685591"
                        y3="3.025502"
                        z3="-1.657454"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.140586"
                        y3="3.088822"
                        z3="0.04536"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.11485"
                        y3="0.953116"
                        z3="-2.442193"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.197081"
                        y3="1.281705"
                        z3="1.75985"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.874467"
                        y3="-1.801198"
                        z3="-0.589555"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.118819"
                        y3="-0.871636"
                        z3="-2.050269"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.558954"
                        y3="-1.831001"
                        z3="1.070864"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.523812"
                        y3="1.342619"
                        z3="-1.788287"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.716775"
                        y3="-1.02477"
                        z3="1.942807"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.686181"
                        y3="2.145294"
                        z3="-0.927839"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.793352"
                        y3="0.964892"
                        z3="0.943755"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:2.0906,1.6832,-1.1603;2.5201,1.2821,.9961;-1.6318,.2439,.687;5.0576,-.2004,.0887;3.9736,-1.1766,-.2218;3.8666,.2713,-.713;5.3013,.2655,1.5036;6.3376,-.333,-.7056;3.0445,-1.7071,.8063;2.7869,1.1179,-.1649;1.8173,-2.1615,.55;.9329,-2.6889,1.6379;1.2072,-2.1565,-.8176;.9213,2.4164,-.7853;-.2147,1.5133,-.4541;-1.1075,.8659,-1.3671;-.5883,1.0871,.7753;-1.9439,.1079,-.6195;-3.075,-.7921,-.9619;-4.3994,-.3065,-.4241;-5.0256,-.9587,.6292;-5.0087,.8168,-.974;-6.2415,-.5047,1.1214;-6.2229,1.2721,-.4874;-6.8447,.6105,.5629;4.1982,-1.8717,-1.027;4.0351,.4126,-1.7746;5.9887,-.4243,1.9978;5.7713,1.2503,1.502;4.3999,.3372,2.1027;6.1546,-.672,-1.7262;6.8627,.6221,-.7629;7.0083,-1.054,-.2346;3.3996,-1.7266,1.8312;1.423,-2.671,2.6104;.6249,-3.7177,1.4343;.0178,-2.0956,1.7101;.8883,-3.1617,-1.1053;1.8808,-1.7842,-1.5866;.3146,-1.5266,-.8368;.6856,3.0255,-1.6575;1.1406,3.0888,.0454;-1.1148,.9531,-2.4422;-.1971,1.2817,1.7598;-2.8745,-1.8012,-.5896;-3.1188,-.8716,-2.0503;-4.559,-1.831,1.0709;-4.5238,1.3426,-1.7883;-6.7168,-1.0248,1.9428;-6.6862,2.1453,-.9278;-7.7934,.9649,.9438;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1079.72873703</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2162.30473978</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3242.03347680</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5763.14054792</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2521.10707111</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.65051150</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.92177448</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00447192</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000082575628</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000082575628</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000165151257</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.470234220985</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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54.1357 54.6259 54.7709 54.8396 55.1150 55.3505 55.5554 55.8536 56.2809 56.5646 56.6329 56.8260 57.0322 57.1873 57.5244 57.5716 57.7218 57.8346 58.0734 58.4244 58.6625 58.7387 59.0638 59.1074 59.5182 59.7818 59.8992 60.0839 60.3168 60.8082 61.1353 61.2205 61.6172 61.7169 61.9885 62.1085 62.4255 62.6074 63.1941 63.3885 63.4731 63.8224 63.9297 64.0591 64.5299 64.6042 64.8902 65.0207 65.1844 65.3779 65.9824 66.1412 66.2419 66.5840 66.9728 67.1095 67.3515 67.4708 67.7308 67.8168 68.0909 68.6023 68.9652 69.4710 69.7624 69.9599 70.2128 70.4316 70.4981 71.0292 71.1319 71.2276 71.4001 71.7171 71.8808 72.1307 72.1652 72.2848 72.6606 72.9651 73.1460 73.3693 73.5620 73.8351 73.8771 74.1106 74.2640 74.3562 74.5099 74.6989 75.0144 75.2427 75.2749 75.7502 75.8488 75.9972 76.0576 76.3422 76.5185 76.6543 76.7575 76.8931 77.0207 77.4515 77.5548 77.6176 77.8686 78.0751 78.3335 78.5382 78.6630 78.7787 78.8092 78.9852 78.9942 79.1436 79.2745 79.4364 79.4889 79.6262 79.8402 79.9929 80.1541 80.2322 80.5264 80.5500 80.6587 80.9658 81.1030 81.1885 81.2865 81.4336 81.5608 81.6909 81.7788 81.9060 82.1134 82.2383 82.3445 82.4959 82.5524 82.8402 82.8964 83.0788 83.2291 83.3533 83.3995 83.6079 83.7123 83.8316 83.9342 84.0969 84.1709 84.3030 84.5301 84.5725 84.7411 84.7895 84.9978 85.1205 85.1973 85.3054 85.5304 85.6463 85.6820 85.8150 85.8665 86.1349 86.1959 86.3730 86.4862 86.5681 86.6428 86.7784 86.8190 86.9810 87.1799 87.3127 87.3351 87.4002 87.7799 87.7999 87.9082 88.1655 88.3024 88.3519 88.4142 88.6402 88.8057 88.9045 89.0079 89.0692 89.1305 89.1963 89.3919 89.4747 89.7514 89.7670 89.9110 90.0953 90.2524 90.3486 90.4854 90.5870 90.8955 91.1584 91.1829 91.2579 91.4884 91.5612 91.6771 91.7908 91.9247 92.1676 92.2021 92.3998 92.4185 92.7641 92.7903 92.8895 93.0088 93.0691 93.3503 93.5019 93.5403 93.6928 93.7147 93.8821 93.9981 94.1452 94.2144 94.2832 94.4996 94.6587 94.7372 94.8519 94.9529 95.0780 95.1389 95.2267 95.5007 95.5392 95.5645 95.6399 95.8550 96.1015 96.1476 96.2591 96.4697 96.5774 96.8109 96.8794 97.0502 97.1324 97.2838 97.4698 97.6133 97.7600 97.7898 98.1060 98.1452 98.2284 98.2546 98.5300 98.6761 98.8053 98.9110 99.0254 99.1632 99.3434 99.4662 99.6039 99.6784 99.7967 99.9063 100.1314 100.2940 100.3617 100.5318 100.5646 100.7908 101.0534 101.1088 101.2628 101.5253 101.6341 101.8154 102.0128 102.1701 102.2425 102.4448 102.6012 102.6786 102.8395 102.9707 103.0307 103.2846 103.4016 103.5393 103.6691 103.7827 103.8890 104.2004 104.3592 104.4762 104.5760 104.8184 105.0841 105.1422 105.3718 105.6139 105.7015 105.9327 106.0953 106.3254 106.4545 106.5106 106.5513 106.7450 106.8578 107.0064 107.2019 107.2560 107.5579 107.6492 107.6708 108.0341 108.1249 108.2724 108.4031 108.5702 108.6438 108.8856 108.9855 109.1017 109.2374 109.3135 109.4112 109.6130 109.7114 109.8710 110.0386 110.3849 110.5166 110.6105 110.6547 110.8750 111.0063 111.1802 111.2779 111.3923 111.4472 111.6485 111.8342 111.9545 112.1291 112.2234 112.3223 112.4488 112.6318 112.8647 112.9661 113.1645 113.3090 113.5416 113.7094 113.9017 113.9319 114.2041 114.2709 114.5609 114.6571 114.7617 114.8349 114.9999 115.2050 115.4054 115.4782 115.6600 115.7162 115.8702 116.0225 116.1831 116.3716 116.6081 116.6421 116.8643 116.9103 117.1084 117.2192 117.3558 117.4081 117.5824 117.6709 117.7707 117.9071 118.0690 118.1740 118.2395 118.4339 118.4876 118.6033 118.8604 118.9957 119.0362 119.1659 119.3848 119.4689 119.6604 119.7905 119.9341 120.1459 120.3631 120.4541 120.5772 120.7145 120.8628 121.1664 121.2971 121.4211 121.5671 121.7693 122.0679 122.4487 122.5331 122.9083 122.9854 123.1528 123.5901 123.8507 123.9739 124.1387 124.2650 124.3012 124.9020 125.2127 125.4785 125.6743 125.8714 126.1280 126.2313 126.2985 126.4037 126.7951 126.9913 127.4045 127.4401 127.6445 127.8951 128.0554 128.7673 128.8605 128.9733 129.0938 129.2538 129.5832 129.6540 129.8621 130.1146 130.3746 130.5855 130.7091 130.9457 130.9840 131.1015 131.1466 131.4128 131.5620 132.0075 132.1993 132.3370 132.5084 132.8975 133.1598 133.2399 133.3084 133.3237 133.7816 134.1074 134.2762 134.5137 134.6201 134.6929 134.8798 135.1481 135.3178 135.5792 135.7965 136.4326 136.7158 136.8209 136.8879 137.1057 137.4767 137.6005 138.2223 138.4932 138.5856 139.0476 139.1344 139.3721 139.6466 140.2638 140.6177 140.8811 141.1430 141.3084 141.5793 141.7503 141.8800 142.1351 142.3145 142.3944 142.4965 142.5906 142.9855 143.5949 143.8761 144.2364 144.3468 144.6109 144.8133 144.9269 145.3233 145.4009 145.5098 145.5562 145.8556 145.9581 146.2583 146.4915 146.6707 146.8798 147.1651 147.3365 147.5306 147.7471 148.1995 148.4118 148.4307 148.6497 148.8629 149.1244 149.4381 149.5551 149.6835 149.8401 150.0801 150.3882 150.5804 150.8323 150.9807 151.1764 151.4215 151.5516 151.8892 152.0574 152.3022 152.3314 152.4096 152.8283 152.8811 153.2412 153.4510 153.5784 153.7904 154.3957 154.5907 154.7027 155.3794 155.5249 155.8056 156.5768 156.7860 157.0485 157.4850 157.6115 157.8078 157.8654 158.2767 158.7539 159.0764 159.2726 159.4811 159.5262 159.6356 160.2202 160.7307 160.9324 161.0770 161.5325 161.6793 162.1152 162.3744 162.6760 163.3744 165.4487 165.6047 166.4368 168.1856 168.5505 168.8396 170.1258 171.9106 172.8019 173.5169 176.9739 179.1112 179.4326 180.2307 183.0189 184.8154 186.0478 186.8049 187.1177 189.2360 189.4741 189.9063 190.3853 193.0894 193.8832 197.0605 200.0221 202.2001 205.1717 205.3632 207.2713 619.3946 622.6539 624.2891 625.6342 632.7416 633.0085 634.8755 635.4475 636.7469 637.2013 638.1534 639.1846 639.8137 641.2492 642.8620 643.5776 645.5529 647.8018 650.8339 652.1280 652.2627 659.5330 1202.2225 1209.1679 1211.5843</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.266470 -0.393482 -0.255252 0.142097 -0.061440 -0.107859 -0.276718 -0.245162 -0.176302 0.360023 -0.001424 -0.210539 -0.236032 0.053416 -0.067099 -0.279421 0.012643 0.198961 -0.122844 0.081333 -0.145761 -0.161261 -0.125481 -0.128469 -0.127467 0.090719 0.080201 0.086084 0.084891 0.103169 0.069470 0.089862 0.088380 0.082984 0.078502 0.084224 0.080139 0.097524 0.083890 0.070378 0.100434 0.111328 0.122248 0.146829 0.095514 0.109611 0.104187 0.109488 0.122946 0.123046 0.123959</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">8.2665 8.3935 8.2553 5.8579 6.0614 6.1079 6.2767 6.2452 6.1763 5.6400 6.0014 6.2105 6.2360 5.9466 6.0671 6.2794 5.9874 5.8010 6.1228 5.9187 6.1458 6.1613 6.1255 6.1285 6.1275 0.9093 0.9198 0.9139 0.9151 0.8968 0.9305 0.9101 0.9116 0.9170 0.9215 0.9158 0.9199 0.9025 0.9161 0.9296 0.8996 0.8887 0.8778 0.8532 0.9045 0.8904 0.8958 0.8905 0.8771 0.8770 0.8760</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.2665 -0.3935 -0.2553 0.1421 -0.0614 -0.1079 -0.2767 -0.2452 -0.1763 0.3600 -0.0014 -0.2105 -0.2360 0.0534 -0.0671 -0.2794 0.0126 0.1990 -0.1228 0.0813 -0.1458 -0.1613 -0.1255 -0.1285 -0.1275 0.0907 0.0802 0.0861 0.0849 0.1032 0.0695 0.0899 0.0884 0.0830 0.0785 0.0842 0.0801 0.0975 0.0839 0.0704 0.1004 0.1113 0.1222 0.1468 0.0955 0.1096 0.1042 0.1095 0.1229 0.1230 0.1240</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1193 2.0906 2.2929 3.7378 3.8930 3.8346 3.9054 3.9035 3.8853 4.1642 3.7444 3.9367 3.9519 3.8986 3.6419 3.9972 3.9413 3.5902 3.8692 3.6268 4.0045 3.9949 3.9635 3.9692 3.9564 1.0056 1.0314 0.9976 1.0052 1.0214 1.0070 1.0051 1.0046 1.0134 1.0122 0.9986 1.0068 1.0037 1.0124 1.0001 0.9924 1.0103 1.0197 1.0164 1.0088 1.0060 1.0124 1.0120 1.0010 1.0008 1.0001</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1193 2.0906 2.2929 3.7378 3.8930 3.8346 3.9054 3.9035 3.8853 4.1642 3.7444 3.9367 3.9519 3.8986 3.6419 3.9972 3.9413 3.5902 3.8692 3.6268 4.0045 3.9949 3.9635 3.9692 3.9564 1.0056 1.0314 0.9976 1.0052 1.0214 1.0070 1.0051 1.0046 1.0134 1.0122 0.9986 1.0068 1.0037 1.0124 1.0001 0.9924 1.0103 1.0197 1.0164 1.0088 1.0060 1.0124 1.0120 1.0010 1.0008 1.0001</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">-0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="53">1.1490 0.9029 1.9112 1.1290 1.0558 0.9520 0.9126 0.9289 0.9382 0.8785 0.9783 1.0193 1.0012 1.0262 0.9933 0.9876 0.9973 0.9820 0.9965 0.9950 1.8525 0.9965 0.9626 0.9518 0.9986 0.9870 0.9825 0.9977 1.0038 0.9779 0.8876 0.9884 1.0336 1.2212 1.6535 1.6373 0.9655 0.9770 0.9211 0.8625 1.0075 1.0260 1.3857 1.3679 1.4500 0.9749 1.4747 0.9749 1.4368 0.9764 1.4178 0.9760 0.9743</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.026494045</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.755231072078</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">16.20094 -16.33355 -0.13261 -10.72391 10.56728 -0.15662 0.67129 -1.36502 -0.69373</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.72345</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.83886</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
