<?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="56">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="56">1 1 1 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 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.431821"
                        y3="3.438965"
                        z3="1.375593"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.8915"
                        y3="-1.177572"
                        z3="-0.826148"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.382641"
                        y3="-2.038397"
                        z3="1.175768"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.621987"
                        y3="1.055487"
                        z3="-0.226181"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.048667"
                        y3="2.457796"
                        z3="-0.390624"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.59794"
                        y3="-0.018601"
                        z3="-0.574575"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.973669"
                        y3="3.607353"
                        z3="0.041713"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.143984"
                        y3="-1.445405"
                        z3="-0.536251"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.114859"
                        y3="-2.444247"
                        z3="-1.097192"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.247273"
                        y3="3.624606"
                        z3="-0.79753"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.239151"
                        y3="4.938044"
                        z3="-0.138348"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.617525"
                        y3="-1.847977"
                        z3="0.857004"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.867459"
                        y3="-2.545408"
                        z3="-0.284456"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.477645"
                        y3="3.468953"
                        z3="2.396427"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.334873"
                        y3="-2.133801"
                        z3="-0.695021"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.569011"
                        y3="-2.200802"
                        z3="0.084251"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.485777"
                        y3="-2.778162"
                        z3="1.463041"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.688832"
                        y3="-1.732721"
                        z3="-0.500919"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.042103"
                        y3="-1.684086"
                        z3="0.07453"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.273809"
                        y3="-1.042544"
                        z3="-0.465619"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.055394"
                        y3="-1.052204"
                        z3="-1.76439"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.490769"
                        y3="0.233517"
                        z3="0.328309"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.501003"
                        y3="0.931314"
                        z3="-0.866216"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.973873"
                        y3="0.923936"
                        z3="0.799552"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.778704"
                        y3="2.62008"
                        z3="-1.439319"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.102368"
                        y3="2.522617"
                        z3="0.158401"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.739742"
                        y3="0.061055"
                        z3="0.101517"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.202915"
                        y3="0.179624"
                        z3="-1.577779"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.009647"
                        y3="-1.491301"
                        z3="-1.207855"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.864509"
                        y3="-2.161637"
                        z3="-2.123423"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.585618"
                        y3="-3.431824"
                        z3="-1.152049"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.849548"
                        y3="2.732225"
                        z3="-0.629686"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.008145"
                        y3="3.677806"
                        z3="-1.860212"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.862945"
                        y3="4.489328"
                        z3="-0.547089"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.841279"
                        y3="5.769426"
                        z3="0.231888"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.276954"
                        y3="4.959421"
                        z3="0.375959"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.03805"
                        y3="5.117885"
                        z3="-1.195058"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.474363"
                        y3="-1.255665"
                        z3="1.176571"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.833566"
                        y3="-1.710132"
                        z3="1.604656"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.923281"
                        y3="-2.895523"
                        z3="0.885464"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.973733"
                        y3="-2.976999"
                        z3="0.705787"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.008902"
                        y3="3.296972"
                        z3="3.33237"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.963258"
                        y3="4.43302"
                        z3="2.480305"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.7126"
                        y3="2.688771"
                        z3="2.30205"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.421888"
                        y3="-1.707546"
                        z3="-1.690695"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.105517"
                        y3="-3.800337"
                        z3="1.418566"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.442139"
                        y3="-2.78935"
                        z3="1.969778"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.78133"
                        y3="-2.203494"
                        z3="2.067607"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.610548"
                        y3="-1.343409"
                        z3="-1.509341"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.568629"
                        y3="-1.900495"
                        z3="0.144184"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.782841"
                        y3="-0.208767"
                        z3="-2.400101"/>
                  <atom elementType="H"
                        id="a52"
                        x3="8.122807"
                        y3="-0.981876"
                        z3="-1.55497"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.885271"
                        y3="-1.971528"
                        z3="-2.32438"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.548523"
                        y3="0.344932"
                        z3="0.56923"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.938655"
                        y3="0.222449"
                        z3="1.266517"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.185255"
                        y3="1.108495"
                        z3="-0.247348"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
               </bondArray>
               <formula concise="C19H34O3">
                  <atomArray count="19 34 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20149999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,12,17,10,11,14,13,4,9,15,6,5,18,20,8,16,19,7,3,1,2/E:(1,2)(5,6)/CRV:8.3,11.3,14.3,17.3,18.3,20.1/rA:56nOOO1CCCCCCCCCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s8;s7;s7;s8;s9;s1;s13;s15;s16;s16;s2s3s18;s2;s20;s20;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s17;s17;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:-4.4318,3.439,1.3756;4.8915,-1.1776,-.8261;4.3826,-2.0384,1.1758;-3.622,1.0555,-.2262;-3.0487,2.4578,-.3906;-2.5979,-.0186,-.5746;-3.9737,3.6074,.0417;-3.144,-1.4454,-.5363;-2.1149,-2.4442,-1.0972;-5.2473,3.6246,-.7975;-3.2392,4.938,-.1383;-3.6175,-1.848,.857;-.8675,-2.5454,-.2845;-3.4776,3.469,2.3964;.3349,-2.1338,-.695;1.569,-2.2008,.0843;1.4858,-2.7782,1.463;2.6888,-1.7327,-.5009;4.0421,-1.6841,.0745;6.2738,-1.0425,-.4656;7.0554,-1.0522,-1.7644;6.4908,.2335,.3283;-4.501,.9313,-.8662;-3.9739,.9239,.7996;-2.7787,2.6201,-1.4393;-2.1024,2.5226,.1584;-1.7397,.0611,.1015;-2.2029,.1796,-1.5778;-4.0096,-1.4913,-1.2079;-1.8645,-2.1616,-2.1234;-2.5856,-3.4318,-1.152;-5.8495,2.7322,-.6297;-5.0081,3.6778,-1.8602;-5.8629,4.4893,-.5471;-3.8413,5.7694,.2319;-2.277,4.9594,.376;-3.0381,5.1179,-1.1951;-4.4744,-1.2557,1.1766;-2.8336,-1.7101,1.6047;-3.9233,-2.8955,.8855;-.9737,-2.977,.7058;-4.0089,3.297,3.3324;-2.9633,4.433,2.4803;-2.7126,2.6888,2.302;.4219,-1.7075,-1.6907;1.1055,-3.8003,1.4186;2.4421,-2.7894,1.9698;.7813,-2.2035,2.0676;2.6105,-1.3434,-1.5093;6.5686,-1.9005,.1442;6.7828,-.2088,-2.4001;8.1228,-.9819,-1.555;6.8853,-1.9715,-2.3244;7.5485,.3449,.5692;5.9387,.2224,1.2665;6.1853,1.1085,-.2473;</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">1452</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">172</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1158</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1781.4358131187 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">2.399e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.546 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">0.513 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.071 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="-4.43182145"
                                 y3="3.4389648"
                                 z3="1.375593">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.89149969"
                                 y3="-1.17757166"
                                 z3="-0.82614799">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.38264107"
                                 y3="-2.03839746"
                                 z3="1.17576783">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.62198712"
                                 y3="1.05548731"
                                 z3="-0.22618144">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.04866736"
                                 y3="2.45779553"
                                 z3="-0.39062368">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.59794004"
                                 y3="-0.01860052"
                                 z3="-0.57457548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.97366915"
                                 y3="3.60735285"
                                 z3="0.04171305">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.14398371"
                                 y3="-1.44540538"
                                 z3="-0.53625079">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.1148586"
                                 y3="-2.44424679"
                                 z3="-1.09719158">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.24727281"
                                 y3="3.62460619"
                                 z3="-0.79752971">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.2391506"
                                 y3="4.93804385"
                                 z3="-0.13834814">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.61752544"
                                 y3="-1.84797704"
                                 z3="0.85700384">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.86745886"
                                 y3="-2.54540756"
                                 z3="-0.28445647">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.47764465"
                                 y3="3.46895272"
                                 z3="2.39642741">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.33487307"
                                 y3="-2.13380093"
                                 z3="-0.69502083">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.56901095"
                                 y3="-2.20080201"
                                 z3="0.08425144">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.48577749"
                                 y3="-2.77816168"
                                 z3="1.46304069">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.68883221"
                                 y3="-1.73272062"
                                 z3="-0.50091918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.04210288"
                                 y3="-1.68408583"
                                 z3="0.07452995">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.27380922"
                                 y3="-1.04254361"
                                 z3="-0.46561864">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.05539423"
                                 y3="-1.05220444"
                                 z3="-1.76438976">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.49076932"
                                 y3="0.23351691"
                                 z3="0.32830944">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.5010029"
                                 y3="0.93131417"
                                 z3="-0.86621587">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.97387255"
                                 y3="0.92393604"
                                 z3="0.79955195">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.77870404"
                                 y3="2.62007991"
                                 z3="-1.43931912">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.10236779"
                                 y3="2.52261661"
                                 z3="0.15840113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.73974178"
                                 y3="0.06105529"
                                 z3="0.10151685">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.20291506"
                                 y3="0.17962423"
                                 z3="-1.57777903">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.00964716"
                                 y3="-1.49130054"
                                 z3="-1.20785523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.86450924"
                                 y3="-2.1616367"
                                 z3="-2.12342329">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.58561835"
                                 y3="-3.43182375"
                                 z3="-1.15204902">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.84954836"
                                 y3="2.73222452"
                                 z3="-0.6296859">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.00814459"
                                 y3="3.6778064"
                                 z3="-1.86021219">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.86294513"
                                 y3="4.48932824"
                                 z3="-0.54708947">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.8412787"
                                 y3="5.76942571"
                                 z3="0.23188801">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.2769535"
                                 y3="4.95942138"
                                 z3="0.37595949">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.03804988"
                                 y3="5.117885"
                                 z3="-1.19505773">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.47436335"
                                 y3="-1.25566476"
                                 z3="1.17657101">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.83356595"
                                 y3="-1.71013184"
                                 z3="1.60465608">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.92328073"
                                 y3="-2.89552346"
                                 z3="0.88546416">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.97373317"
                                 y3="-2.97699891"
                                 z3="0.70578734">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.00890156"
                                 y3="3.29697166"
                                 z3="3.33237006">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.96325835"
                                 y3="4.43302023"
                                 z3="2.48030516">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.71259951"
                                 y3="2.68877057"
                                 z3="2.30205024">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.42188766"
                                 y3="-1.70754596"
                                 z3="-1.69069541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.10551656"
                                 y3="-3.80033729"
                                 z3="1.41856572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.44213934"
                                 y3="-2.78934979"
                                 z3="1.96977841">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.78132997"
                                 y3="-2.20349427"
                                 z3="2.06760745">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.61054802"
                                 y3="-1.34340902"
                                 z3="-1.50934119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.56862886"
                                 y3="-1.90049509"
                                 z3="0.14418405">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.7828409"
                                 y3="-0.20876727"
                                 z3="-2.40010082">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.12280711"
                                 y3="-0.98187598"
                                 z3="-1.55496983">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.88527136"
                                 y3="-1.97152823"
                                 z3="-2.32437983">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.54852325"
                                 y3="0.34493197"
                                 z3="0.56922973">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.93865489"
                                 y3="0.22244941"
                                 z3="1.26651718">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.18525504"
                                 y3="1.10849453"
                                 z3="-0.24734812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a21 a53" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a22 a55" order="S"/>
                           <bond atomRefs2="a22 a54" order="S"/>
                        </bondArray>
                        <formula concise="C19H34O3">
                           <atomArray count="19 34 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.20149999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,12,17,10,11,14,13,4,9,15,6,5,18,20,8,16,19,7,3,1,2/E:(1,2)(5,6)/CRV:8.3,11.3,14.3,17.3,18.3,20.1/rA:56nOOO1CCCCCCCCCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s8;s7;s7;s8;s9;s1;s13;s15;s16;s16;s2s3s18;s2;s20;s20;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s17;s17;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:-4.4318,3.439,1.3756;4.8915,-1.1776,-.8261;4.3826,-2.0384,1.1758;-3.622,1.0555,-.2262;-3.0487,2.4578,-.3906;-2.5979,-.0186,-.5746;-3.9737,3.6074,.0417;-3.144,-1.4454,-.5363;-2.1149,-2.4442,-1.0972;-5.2473,3.6246,-.7975;-3.2392,4.938,-.1383;-3.6175,-1.848,.857;-.8675,-2.5454,-.2845;-3.4776,3.469,2.3964;.3349,-2.1338,-.695;1.569,-2.2008,.0843;1.4858,-2.7782,1.463;2.6888,-1.7327,-.5009;4.0421,-1.6841,.0745;6.2738,-1.0425,-.4656;7.0554,-1.0522,-1.7644;6.4908,.2335,.3283;-4.501,.9313,-.8662;-3.9739,.9239,.7996;-2.7787,2.6201,-1.4393;-2.1024,2.5226,.1584;-1.7397,.0611,.1015;-2.2029,.1796,-1.5778;-4.0096,-1.4913,-1.2079;-1.8645,-2.1616,-2.1234;-2.5856,-3.4318,-1.152;-5.8495,2.7322,-.6297;-5.0081,3.6778,-1.8602;-5.8629,4.4893,-.5471;-3.8413,5.7694,.2319;-2.277,4.9594,.376;-3.038,5.1179,-1.1951;-4.4744,-1.2557,1.1766;-2.8336,-1.7101,1.6047;-3.9233,-2.8955,.8855;-.9737,-2.977,.7058;-4.0089,3.297,3.3324;-2.9633,4.433,2.4803;-2.7126,2.6888,2.3021;.4219,-1.7075,-1.6907;1.1055,-3.8003,1.4186;2.4421,-2.7893,1.9698;.7813,-2.2035,2.0676;2.6105,-1.3434,-1.5093;6.5686,-1.9005,.1442;6.7828,-.2088,-2.4001;8.1228,-.9819,-1.555;6.8853,-1.9715,-2.3244;7.5485,.3449,.5692;5.9387,.2224,1.2665;6.1853,1.1085,-.2473;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
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                        id="a1"
                        x3="-4.431821"
                        y3="3.438965"
                        z3="1.375593"/>
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                        id="a2"
                        x3="4.8915"
                        y3="-1.177572"
                        z3="-0.826148"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.382641"
                        y3="-2.038397"
                        z3="1.175768"/>
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                        id="a4"
                        x3="-3.621987"
                        y3="1.055487"
                        z3="-0.226181"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.048667"
                        y3="2.457796"
                        z3="-0.390624"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.59794"
                        y3="-0.018601"
                        z3="-0.574575"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.973669"
                        y3="3.607353"
                        z3="0.041713"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.143984"
                        y3="-1.445405"
                        z3="-0.536251"/>
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                        id="a9"
                        x3="-2.114859"
                        y3="-2.444247"
                        z3="-1.097192"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.247273"
                        y3="3.624606"
                        z3="-0.79753"/>
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                        id="a11"
                        x3="-3.239151"
                        y3="4.938044"
                        z3="-0.138348"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.617525"
                        y3="-1.847977"
                        z3="0.857004"/>
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                        id="a13"
                        x3="-0.867459"
                        y3="-2.545408"
                        z3="-0.284456"/>
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                        id="a14"
                        x3="-3.477645"
                        y3="3.468953"
                        z3="2.396427"/>
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                        id="a15"
                        x3="0.334873"
                        y3="-2.133801"
                        z3="-0.695021"/>
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                        id="a16"
                        x3="1.569011"
                        y3="-2.200802"
                        z3="0.084251"/>
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                        id="a17"
                        x3="1.485777"
                        y3="-2.778162"
                        z3="1.463041"/>
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                        id="a18"
                        x3="2.688832"
                        y3="-1.732721"
                        z3="-0.500919"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.042103"
                        y3="-1.684086"
                        z3="0.07453"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.273809"
                        y3="-1.042544"
                        z3="-0.465619"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.055394"
                        y3="-1.052204"
                        z3="-1.76439"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.490769"
                        y3="0.233517"
                        z3="0.328309"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.501003"
                        y3="0.931314"
                        z3="-0.866216"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.973873"
                        y3="0.923936"
                        z3="0.799552"/>
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                        id="a25"
                        x3="-2.778704"
                        y3="2.62008"
                        z3="-1.439319"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.102368"
                        y3="2.522617"
                        z3="0.158401"/>
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                        id="a27"
                        x3="-1.739742"
                        y3="0.061055"
                        z3="0.101517"/>
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                        id="a28"
                        x3="-2.202915"
                        y3="0.179624"
                        z3="-1.577779"/>
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                        id="a29"
                        x3="-4.009647"
                        y3="-1.491301"
                        z3="-1.207855"/>
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                        id="a30"
                        x3="-1.864509"
                        y3="-2.161637"
                        z3="-2.123423"/>
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                        id="a31"
                        x3="-2.585618"
                        y3="-3.431824"
                        z3="-1.152049"/>
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                        id="a32"
                        x3="-5.849548"
                        y3="2.732225"
                        z3="-0.629686"/>
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                        id="a33"
                        x3="-5.008145"
                        y3="3.677806"
                        z3="-1.860212"/>
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                        id="a34"
                        x3="-5.862945"
                        y3="4.489328"
                        z3="-0.547089"/>
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                        id="a35"
                        x3="-3.841279"
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                        z3="0.231888"/>
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                        id="a36"
                        x3="-2.276954"
                        y3="4.959421"
                        z3="0.375959"/>
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                        id="a37"
                        x3="-3.03805"
                        y3="5.117885"
                        z3="-1.195058"/>
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                        id="a38"
                        x3="-4.474363"
                        y3="-1.255665"
                        z3="1.176571"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.833566"
                        y3="-1.710132"
                        z3="1.604656"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.923281"
                        y3="-2.895523"
                        z3="0.885464"/>
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                        id="a41"
                        x3="-0.973733"
                        y3="-2.976999"
                        z3="0.705787"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.008902"
                        y3="3.296972"
                        z3="3.33237"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.963258"
                        y3="4.43302"
                        z3="2.480305"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.7126"
                        y3="2.688771"
                        z3="2.30205"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.421888"
                        y3="-1.707546"
                        z3="-1.690695"/>
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                        id="a46"
                        x3="1.105517"
                        y3="-3.800337"
                        z3="1.418566"/>
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                        id="a47"
                        x3="2.442139"
                        y3="-2.78935"
                        z3="1.969778"/>
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                        id="a48"
                        x3="0.78133"
                        y3="-2.203494"
                        z3="2.067607"/>
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                        id="a49"
                        x3="2.610548"
                        y3="-1.343409"
                        z3="-1.509341"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.568629"
                        y3="-1.900495"
                        z3="0.144184"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.782841"
                        y3="-0.208767"
                        z3="-2.400101"/>
                  <atom elementType="H"
                        id="a52"
                        x3="8.122807"
                        y3="-0.981876"
                        z3="-1.55497"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.885271"
                        y3="-1.971528"
                        z3="-2.32438"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.548523"
                        y3="0.344932"
                        z3="0.56923"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.938655"
                        y3="0.222449"
                        z3="1.266517"/>
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                        id="a56"
                        x3="6.185255"
                        y3="1.108495"
                        z3="-0.247348"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
               </bondArray>
               <formula concise="C19H34O3">
                  <atomArray count="19 34 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20149999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,12,17,10,11,14,13,4,9,15,6,5,18,20,8,16,19,7,3,1,2/E:(1,2)(5,6)/CRV:8.3,11.3,14.3,17.3,18.3,20.1/rA:56nOOO1CCCCCCCCCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s8;s7;s7;s8;s9;s1;s13;s15;s16;s16;s2s3s18;s2;s20;s20;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s17;s17;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:-4.4318,3.439,1.3756;4.8915,-1.1776,-.8261;4.3826,-2.0384,1.1758;-3.622,1.0555,-.2262;-3.0487,2.4578,-.3906;-2.5979,-.0186,-.5746;-3.9737,3.6074,.0417;-3.144,-1.4454,-.5363;-2.1149,-2.4442,-1.0972;-5.2473,3.6246,-.7975;-3.2392,4.938,-.1383;-3.6175,-1.848,.857;-.8675,-2.5454,-.2845;-3.4776,3.469,2.3964;.3349,-2.1338,-.695;1.569,-2.2008,.0843;1.4858,-2.7782,1.463;2.6888,-1.7327,-.5009;4.0421,-1.6841,.0745;6.2738,-1.0425,-.4656;7.0554,-1.0522,-1.7644;6.4908,.2335,.3283;-4.501,.9313,-.8662;-3.9739,.9239,.7996;-2.7787,2.6201,-1.4393;-2.1024,2.5226,.1584;-1.7397,.0611,.1015;-2.2029,.1796,-1.5778;-4.0096,-1.4913,-1.2079;-1.8645,-2.1616,-2.1234;-2.5856,-3.4318,-1.152;-5.8495,2.7322,-.6297;-5.0081,3.6778,-1.8602;-5.8629,4.4893,-.5471;-3.8413,5.7694,.2319;-2.277,4.9594,.376;-3.0381,5.1179,-1.1951;-4.4744,-1.2557,1.1766;-2.8336,-1.7101,1.6047;-3.9233,-2.8955,.8855;-.9737,-2.977,.7058;-4.0089,3.297,3.3324;-2.9633,4.433,2.4803;-2.7126,2.6888,2.302;.4219,-1.7075,-1.6907;1.1055,-3.8003,1.4186;2.4421,-2.7894,1.9698;.7813,-2.2035,2.0676;2.6105,-1.3434,-1.5093;6.5686,-1.9005,.1442;6.7828,-.2088,-2.4001;8.1228,-.9819,-1.555;6.8853,-1.9715,-2.3244;7.5485,.3449,.5692;5.9387,.2224,1.2665;6.1853,1.1085,-.2473;</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">-970.26889070</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1781.43581312</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2751.70470382</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4854.83299751</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2103.12829369</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1935.92194447</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">965.65305377</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00478002</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">85.999999789498</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">85.999999789498</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">171.999999578996</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-96.764921454960</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            units="nonsi:electronvolt">-524.2668 -523.1936 -522.5649 -282.9575 -281.2321 -281.1441 -280.5590 -280.5384 -279.9138 -279.8109 -279.7428 -279.6959 -279.6758 -279.4000 -279.3975 -279.3763 -279.3457 -279.3197 -279.3040 -279.2922 -279.2499 -279.1329 -33.1917 -31.3180 -30.6488 -26.1673 -25.6764 -25.1613 -24.9135 -24.1537 -23.4177 -22.4945 -22.1152 -22.0059 -21.7982 -21.5979 -21.3537 -20.6691 -19.6301 -18.9685 -18.1380 -17.9080 -17.7631 -17.4934 -16.4123 -16.1242 -16.0215 -15.7488 -15.6837 -15.4301 -15.3523 -15.2860 -15.0390 -14.8064 -14.6839 -14.3680 -14.2399 -14.0882 -13.8343 -13.6968 -13.5083 -13.4395 -13.3591 -13.2591 -13.1905 -12.8098 -12.7251 -12.6868 -12.5743 -12.4990 -12.3300 -12.2928 -12.2281 -12.1737 -11.9591 -11.5894 -11.5422 -11.2948 -11.1970 -11.1280 -10.7356 -10.6349 -10.5913 -9.8549 -9.4515 -8.6425 0.3676 2.7932 3.0746 3.1501 3.3373 3.4141 3.6111 3.7844 3.9236 4.1450 4.3237 4.4410 4.5748 4.6189 4.6817 4.7590 4.7671 4.9219 4.9849 5.0116 5.1488 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18.6294 18.7642 18.9935 19.0652 19.1635 19.2636 19.4427 19.6145 19.6490 19.7190 19.9915 20.0318 20.1038 20.4305 20.5739 20.7387 20.8211 21.0059 21.2005 21.4722 21.6417 21.8891 22.0889 22.1529 22.3028 22.4824 22.5962 22.7832 22.8852 23.0176 23.3016 23.4528 23.4565 23.7130 23.9726 24.0671 24.1496 24.3388 24.3736 24.5398 24.6322 24.8521 24.9875 25.2682 25.3706 25.6040 25.7630 25.9215 26.0057 26.1793 26.3616 26.3901 26.4374 26.6018 26.6456 27.0723 27.1522 27.2901 27.4601 27.5938 27.7865 27.9041 27.9670 28.1771 28.2457 28.4031 28.4858 28.5045 28.6158 28.7407 28.8462 28.8961 29.0146 29.1476 29.2652 29.4097 29.5739 29.6737 29.7529 29.8225 29.9445 30.1817 30.2332 30.4368 30.4919 30.6325 30.8669 30.9957 31.0866 31.1981 31.3776 31.4177 31.5407 31.6009 31.6927 31.9579 31.9929 32.0507 32.1900 32.5105 32.6295 32.6826 32.7818 32.9759 33.1546 33.1966 33.2313 33.4005 33.6272 33.6973 33.8079 34.0432 34.1592 34.2306 34.2791 34.4692 34.5128 34.6289 34.8788 34.8974 35.0721 35.1186 35.1546 35.4099 35.6253 35.6705 35.9039 36.0595 36.3339 36.4657 36.5608 36.6965 36.7464 36.8716 37.0654 37.1911 37.3572 37.6874 37.7671 37.8971 38.0288 38.1875 38.2866 38.4153 38.4363 38.6134 38.7651 39.0575 39.1886 39.3494 39.4593 39.5142 39.5370 39.6768 39.8883 40.0605 40.0823 40.2767 40.3231 40.5370 40.6350 40.8089 40.8754 41.0915 41.1258 41.2814 41.4091 41.5032 41.5711 41.6940 41.7721 41.9916 42.0744 42.1776 42.3326 42.3981 42.4489 42.5574 42.6676 42.7014 42.7964 42.8594 43.1657 43.1829 43.4504 43.4703 43.5235 43.6209 43.7189 43.7708 43.8839 44.0963 44.2609 44.3215 44.4153 44.5127 44.5851 44.7504 44.8288 44.9926 45.0290 45.1716 45.2771 45.3504 45.6237 45.6795 45.7476 45.9188 45.9560 46.1829 46.2882 46.4790 46.4901 46.5204 46.6051 46.7949 46.9479 47.1098 47.2649 47.3909 47.7826 47.9440 47.9791 48.2463 48.4546 48.6838 49.0227 49.1395 49.2951 49.3548 49.7417 49.8985 50.0712 50.2981 50.3710 50.7384 51.1734 51.1852 51.3883 51.7623 52.4574 52.7492 53.0124 53.0778 53.3300 53.4975 53.9710 54.2227 54.5033 54.7545 55.0538 55.4544 55.5938 55.8956 56.1204 56.3067 57.0234 57.3880 57.6068 57.6992 57.8671 58.2446 58.4688 58.9338 59.0249 59.2157 59.3759 59.5124 59.9682 60.2790 60.4393 60.4669 60.6212 60.9034 61.1990 61.4055 61.4808 61.6197 61.8804 62.5073 62.6197 62.8612 62.9112 63.0915 63.3780 63.5916 63.9050 64.1008 64.3570 64.6331 64.6874 65.1556 65.3532 65.7069 65.9135 66.1060 66.6674 67.0182 67.3352 68.5256 68.7615 68.9914 69.4799 69.5500 69.8100 70.1989 70.3685 70.4082 70.5538 70.7784 71.1139 71.2310 71.2958 71.5709 71.6682 71.8089 71.9488 72.0280 72.1724 72.2647 72.4269 72.4731 72.6165 73.1330 73.2970 73.5285 73.7618 74.1551 74.2205 74.3753 74.5229 74.7868 74.8923 74.9889 75.1641 75.4000 75.4971 75.6805 75.9239 76.1326 76.2844 76.5130 76.6724 77.0735 77.3453 77.4323 77.5597 77.6424 78.0632 78.0840 78.1875 78.3401 78.4859 78.5806 78.6849 78.8293 78.8617 79.0547 79.2282 79.3283 79.4129 79.5694 79.5927 79.7271 79.8270 79.8726 79.9924 80.0946 80.2044 80.5246 80.6260 80.8582 80.9288 81.1268 81.2194 81.2791 81.4025 81.5524 81.7059 81.8656 81.9307 82.1638 82.1926 82.3600 82.5223 82.5660 82.7260 82.9124 83.1512 83.2664 83.3368 83.4847 83.6118 83.7409 83.8967 83.9790 84.0145 84.2677 84.3766 84.4930 84.5519 84.6773 84.8107 85.0008 85.0862 85.1460 85.3384 85.4414 85.4599 85.5911 85.7319 85.7975 85.8381 86.0521 86.1958 86.3775 86.6326 86.7258 86.9029 86.9587 87.1359 87.2322 87.4092 87.5852 87.6245 87.8273 87.9148 88.2051 88.2543 88.4916 88.5844 88.6108 88.7017 88.8222 88.9056 89.1060 89.2894 89.3807 89.5634 89.6818 89.8967 90.0035 90.2058 90.3550 90.4078 90.5887 90.8040 90.9819 91.0182 91.2399 91.3328 91.4129 91.5397 91.6682 91.7737 91.9551 91.9652 92.1128 92.4761 92.6228 92.6812 92.7667 92.7916 93.0073 93.0826 93.1963 93.4311 93.5862 93.6223 93.7486 93.7966 93.9363 94.0384 94.1546 94.2469 94.3608 94.4581 94.6935 94.8766 94.9107 95.2550 95.3541 95.3803 95.6322 95.7414 95.8364 95.9921 96.0787 96.2443 96.2984 96.5229 96.6851 96.7804 96.9029 97.0427 97.0804 97.2896 97.3417 97.5283 97.8000 97.9691 98.0368 98.1484 98.4726 98.5738 98.6876 98.7409 98.8512 98.9664 99.0533 99.1809 99.2811 99.4038 99.5102 99.5987 100.1628 100.2251 100.2554 100.4411 100.5528 100.6702 100.9263 101.0354 101.1137 101.2119 101.3648 101.5422 101.5762 101.9851 102.1422 102.2557 102.3829 102.5343 102.6946 102.7692 102.8551 103.1114 103.2470 103.3439 103.4327 103.5848 103.7636 104.0712 104.2583 104.3614 104.5046 104.6690 104.8106 104.9732 105.2011 105.2998 105.4122 105.4321 105.9183 105.9835 106.0349 106.1012 106.4446 106.4832 106.9123 107.0323 107.2437 107.3334 107.4507 107.6410 107.7698 107.8151 107.9972 108.0941 108.2469 108.4533 108.6528 108.8081 109.0495 109.1864 109.2957 109.4505 109.6110 109.6986 109.8403 109.9567 110.0235 110.2074 110.2633 110.3804 110.4650 110.5827 110.6908 110.8834 110.9282 111.0188 111.2854 111.4032 111.4803 111.6815 111.8413 111.9374 112.0690 112.1438 112.2702 112.5116 112.5396 112.7348 112.9737 113.0668 113.2577 113.3699 113.6148 113.6475 113.7760 113.8620 114.0443 114.1121 114.1580 114.3122 114.4721 114.5466 114.5989 114.7573 114.8994 115.0922 115.2666 115.4104 115.4534 115.5076 115.6960 115.8664 115.9033 115.9738 116.1674 116.3231 116.3556 116.4572 116.5857 116.7061 116.8465 116.9704 117.0370 117.2080 117.2951 117.3699 117.4881 117.6978 117.7926 118.0024 118.2158 118.3717 118.5392 118.6146 118.6918 119.0717 119.3005 119.4954 119.5807 119.8140 120.0015 120.1888 120.4537 120.4771 120.6908 120.7964 120.9703 120.9835 121.0328 121.4121 121.5330 121.5710 121.7599 121.8055 122.1545 122.2839 122.4573 122.6575 122.7249 122.7529 122.8048 123.0612 123.3067 123.4978 123.6067 124.1491 124.2554 124.3299 124.5085 124.7152 124.9186 125.0944 125.1940 125.2963 125.5813 125.6890 126.2189 126.3461 126.6610 126.7875 126.9916 127.3705 127.4582 127.7266 127.7916 127.9850 128.1097 128.4733 128.4980 128.6239 128.7753 129.1205 129.2784 129.3416 129.4525 129.7006 129.9841 130.1726 130.4883 130.7358 130.8477 130.8852 131.2035 131.4963 131.5812 131.7365 132.0343 132.1225 132.3784 132.5505 132.6061 132.6968 132.7921 132.9090 133.0879 133.3489 133.4648 133.8119 133.8824 134.1340 134.1799 134.5592 134.7110 134.8452 135.1434 135.4780 135.5846 135.7880 136.1103 136.3455 136.4340 136.6592 136.9087 136.9444 137.2820 137.9318 138.2915 138.6689 138.8285 138.9394 139.1996 139.3116 139.6655 139.9768 140.1341 140.2849 140.6828 140.8719 141.0864 141.3313 141.6164 141.9518 142.1178 142.2382 142.2729 142.3595 142.6494 142.8816 143.0441 143.1088 143.2631 143.7391 143.9523 144.0043 144.4197 144.8652 145.0058 145.1123 145.2765 145.3347 145.5163 145.8718 145.9248 146.1607 146.3468 146.5515 146.7260 146.9212 147.0198 147.2980 147.4150 147.5713 147.6324 147.8232 148.1909 148.2831 148.4651 148.6066 148.6888 148.8946 149.0457 149.2282 149.3301 149.3813 149.7780 149.8002 150.0013 150.1507 150.2632 150.4826 150.5706 150.7345 150.8203 151.1312 151.2130 151.6833 151.7959 152.0926 152.3058 152.3678 152.6453 152.7799 152.9740 153.0148 153.1401 153.3137 153.4347 153.6291 153.6836 153.8640 154.2212 154.4845 154.7157 155.1237 155.3998 155.7327 155.7941 156.0463 156.5991 156.7752 156.9925 157.1075 157.1820 157.4225 157.6107 157.6419 157.7508 157.9492 158.0349 158.2112 158.6410 158.7401 158.8240 159.2391 159.3551 159.5188 159.5705 159.8912 160.0266 160.4637 161.5779 161.9788 162.1115 162.4768 162.5315 164.0370 165.5679 166.1945 168.6050 168.7641 170.4475 172.6052 173.0004 173.3381 175.9565 177.0078 177.3705 178.6068 179.4731 183.3680 186.3486 187.4914 188.5106 188.7505 191.2083 193.6631 194.2405 195.3735 196.8666 199.8945 202.6242 205.8918 207.6657 207.6854 625.2837 625.8367 629.8895 631.9735 635.1488 636.8004 637.7511 639.5289 641.9221 642.5077 642.6533 643.7678 644.6295 645.8026 647.2801 648.3986 648.9198 650.9446 651.8145 1199.7332 1213.3060 1215.0604</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="56">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="56">-0.347623 -0.273773 -0.404849 -0.121974 -0.276296 -0.189180 0.378874 0.124200 -0.154908 -0.295665 -0.320195 -0.323126 -0.129711 -0.128330 -0.094154 0.042309 -0.267188 -0.163628 0.412972 0.143945 -0.228987 -0.260349 0.067777 0.080141 0.081197 0.080799 0.072806 0.065498 0.041992 0.078144 0.095197 0.092261 0.075552 0.093379 0.103954 0.086621 0.086430 0.094372 0.078187 0.092272 0.100915 0.115232 0.082163 0.072855 0.071108 0.091032 0.125302 0.086273 0.093375 0.059307 0.080916 0.076230 0.090708 0.080299 0.103762 0.081582</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="56">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="56">8.3476 8.2738 8.4048 6.1220 6.2763 6.1892 5.6211 5.8758 6.1549 6.2957 6.3202 6.3231 6.1297 6.1283 6.0942 5.9577 6.2672 6.1636 5.5870 5.8561 6.2290 6.2603 0.9322 0.9199 0.9188 0.9192 0.9272 0.9345 0.9580 0.9219 0.9048 0.9077 0.9244 0.9066 0.8960 0.9134 0.9136 0.9056 0.9218 0.9077 0.8991 0.8848 0.9178 0.9271 0.9289 0.9090 0.8747 0.9137 0.9066 0.9407 0.9191 0.9238 0.9093 0.9197 0.8962 0.9184</array>
                     <array dataType="xsd:double" dictRef="o:za" size="56">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 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 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="56">-0.3476 -0.2738 -0.4048 -0.1220 -0.2763 -0.1892 0.3789 0.1242 -0.1549 -0.2957 -0.3202 -0.3231 -0.1297 -0.1283 -0.0942 0.0423 -0.2672 -0.1636 0.4130 0.1439 -0.2290 -0.2603 0.0678 0.0801 0.0812 0.0808 0.0728 0.0655 0.0420 0.0781 0.0952 0.0923 0.0756 0.0934 0.1040 0.0866 0.0864 0.0944 0.0782 0.0923 0.1009 0.1152 0.0822 0.0729 0.0711 0.0910 0.1253 0.0863 0.0934 0.0593 0.0809 0.0762 0.0907 0.0803 0.1038 0.0816</array>
                     <array dataType="xsd:double" dictRef="o:va" size="56">1.9907 2.1359 2.0926 3.8346 3.8994 3.9140 3.8031 3.7267 3.9421 3.9134 3.9294 3.9677 3.8652 3.9599 3.9414 3.6760 3.9215 3.8215 4.2239 3.8560 3.9270 3.9096 1.0139 1.0217 1.0170 1.0034 1.0109 1.0147 1.0182 1.0161 1.0072 1.0108 1.0066 1.0125 1.0081 1.0013 1.0100 1.0053 0.9984 1.0047 1.0022 0.9938 0.9852 0.9795 1.0319 0.9974 1.0399 0.9984 1.0373 1.0248 1.0095 1.0081 1.0113 1.0091 1.0170 1.0085</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="56">1.9907 2.1359 2.0926 3.8346 3.8994 3.9140 3.8031 3.7267 3.9421 3.9134 3.9294 3.9677 3.8652 3.9599 3.9414 3.6760 3.9215 3.8215 4.2239 3.8560 3.9270 3.9096 1.0139 1.0217 1.0170 1.0034 1.0109 1.0147 1.0182 1.0161 1.0072 1.0108 1.0066 1.0125 1.0081 1.0013 1.0100 1.0053 0.9984 1.0047 1.0022 0.9938 0.9852 0.9795 1.0319 0.9974 1.0399 0.9984 1.0373 1.0248 1.0095 1.0081 1.0113 1.0091 1.0170 1.0085</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="56">0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -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="55">1.0011 0.9671 1.1789 0.8732 1.9141 0.8995 0.9001 1.0076 1.0279 0.9349 1.0021 1.0198 0.9409 1.0060 1.0093 0.9072 0.9443 0.9011 0.9241 1.0103 0.9343 1.0230 1.0153 0.9952 0.9940 0.9945 1.0032 0.9869 0.9865 0.9981 0.9870 1.0003 1.8525 0.9772 0.9890 0.9790 0.9751 1.0626 0.9702 0.9166 1.6843 0.9925 0.9839 0.9916 1.0832 0.9898 0.9611 0.9548 1.0029 0.9855 0.9896 0.9929 0.9869 0.9893 0.9864</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="55">0 6 0 13 1 18 1 19 2 18 3 4 3 5 3 22 3 23 4 6 4 24 4 25 5 7 5 26 5 27 6 9 6 10 7 8 7 11 7 28 8 12 8 29 8 30 9 31 9 32 9 33 10 34 10 35 10 36 11 37 11 38 11 39 12 14 12 40 13 41 13 42 13 43 14 15 14 44 15 16 15 17 16 45 16 46 16 47 17 18 17 48 19 20 19 21 19 49 20 50 20 51 20 52 21 53 21 54 21 55</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.024102989</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-970.292993688134</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-16.83876 16.72379 -0.11497 12.59580 -12.35553 0.24027 -0.67714 0.06484 -0.61231</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.66773</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.69724</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
