<?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="-3.019213"
                        y3="3.571824"
                        z3="-0.944811"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.558616"
                        y3="-1.145502"
                        z3="0.707037"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.206268"
                        y3="-1.299244"
                        z3="-1.498669"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.531104"
                        y3="0.851868"
                        z3="0.206656"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.007928"
                        y3="2.056961"
                        z3="0.981112"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.842463"
                        y3="-0.437741"
                        z3="0.637525"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.401386"
                        y3="3.43117"
                        z3="0.416103"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.321732"
                        y3="-1.689417"
                        z3="-0.098688"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.326801"
                        y3="-2.849218"
                        z3="0.091008"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.780131"
                        y3="4.528561"
                        z3="1.284105"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.916692"
                        y3="3.601791"
                        z3="0.40339"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.716582"
                        y3="-2.114346"
                        z3="0.345647"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.039083"
                        y3="-2.610913"
                        z3="-0.622204"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.66174"
                        y3="3.438996"
                        z3="-1.255065"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.13261"
                        y3="-2.375984"
                        z3="-0.026598"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.387959"
                        y3="-2.066828"
                        z3="-0.707825"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.384072"
                        y3="-2.073458"
                        z3="-2.204827"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.449108"
                        y3="-1.777484"
                        z3="0.070464"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.800498"
                        y3="-1.392786"
                        z3="-0.366826"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.917269"
                        y3="-0.727294"
                        z3="0.509801"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.972885"
                        y3="0.762524"
                        z3="0.218602"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.663725"
                        y3="-1.093912"
                        z3="1.777353"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.372026"
                        y3="0.999441"
                        z3="-0.865383"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.612612"
                        y3="0.768352"
                        z3="0.342414"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.915725"
                        y3="1.993582"
                        z3="1.048707"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.357903"
                        y3="2.002843"
                        z3="2.016942"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.972117"
                        y3="-0.588515"
                        z3="1.716372"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.766274"
                        y3="-0.317668"
                        z3="0.479544"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.362315"
                        y3="-1.458341"
                        z3="-1.171057"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.780838"
                        y3="-3.770074"
                        z3="-0.290395"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.150508"
                        y3="-3.007709"
                        z3="1.159643"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.697961"
                        y3="4.425611"
                        z3="1.380202"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.192724"
                        y3="4.492704"
                        z3="2.293045"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.991237"
                        y3="5.516595"
                        z3="0.87232"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.188807"
                        y3="4.597705"
                        z3="0.051743"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.395973"
                        y3="2.877119"
                        z3="-0.254499"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.327885"
                        y3="3.475164"
                        z3="1.405475"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.446833"
                        y3="-1.315972"
                        z3="0.213274"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.721133"
                        y3="-2.393353"
                        z3="1.401907"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.070482"
                        y3="-2.974978"
                        z3="-0.224057"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.103253"
                        y3="-2.594313"
                        z3="-1.706573"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.0214"
                        y3="4.154035"
                        z3="-0.725495"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.559618"
                        y3="3.634793"
                        z3="-2.322648"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.269281"
                        y3="2.432487"
                        z3="-1.064182"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.17043"
                        y3="-2.389488"
                        z3="1.059298"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.358164"
                        y3="-1.860246"
                        z3="-2.626363"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.050862"
                        y3="-3.045058"
                        z3="-2.574247"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.676872"
                        y3="-1.331658"
                        z3="-2.581509"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.312767"
                        y3="-1.807544"
                        z3="1.145484"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.340515"
                        y3="-1.275892"
                        z3="-0.335784"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.450485"
                        y3="1.011701"
                        z3="-0.703651"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.533982"
                        y3="1.336976"
                        z3="1.036019"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.01009"
                        y3="1.080366"
                        z3="0.106407"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.713247"
                        y3="-0.814983"
                        z3="1.683469"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.619214"
                        y3="-2.165632"
                        z3="1.970363"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.255521"
                        y3="-0.572548"
                        z3="2.644309"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" 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 a43" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a55" 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:-3.0192,3.5718,-.9448;4.5586,-1.1455,.707;4.2063,-1.2992,-1.4987;-3.5311,.8519,.2067;-3.0079,2.057,.9811;-2.8425,-.4377,.6375;-3.4014,3.4312,.4161;-3.3217,-1.6894,-.0987;-2.3268,-2.8492,.091;-2.7801,4.5286,1.2841;-4.9167,3.6018,.4034;-4.7166,-2.1143,.3456;-1.0391,-2.6109,-.6222;-1.6617,3.439,-1.2551;.1326,-2.376,-.0266;1.388,-2.0668,-.7078;1.3841,-2.0735,-2.2048;2.4491,-1.7775,.0705;3.8005,-1.3928,-.3668;5.9173,-.7273,.5098;5.9729,.7625,.2186;6.6637,-1.0939,1.7774;-3.372,.9994,-.8654;-4.6126,.7684,.3424;-1.9157,1.9936,1.0487;-3.3579,2.0028,2.0169;-2.9721,-.5885,1.7164;-1.7663,-.3177,.4795;-3.3623,-1.4583,-1.1711;-2.7808,-3.7701,-.2904;-2.1505,-3.0077,1.1596;-1.698,4.4256,1.3802;-3.1927,4.4927,2.293;-2.9912,5.5166,.8723;-5.1888,4.5977,.0517;-5.396,2.8771,-.2545;-5.3279,3.4752,1.4055;-5.4468,-1.316,.2133;-4.7211,-2.3934,1.4019;-5.0705,-2.975,-.2241;-1.1033,-2.5943,-1.7066;-1.0214,4.154,-.7255;-1.5596,3.6348,-2.3226;-1.2693,2.4325,-1.0642;.1704,-2.3895,1.0593;2.3582,-1.8602,-2.6264;1.0509,-3.0451,-2.5742;.6769,-1.3317,-2.5815;2.3128,-1.8075,1.1455;6.3405,-1.2759,-.3358;5.4505,1.0117,-.7037;5.534,1.337,1.036;7.0101,1.0804,.1064;7.7132,-.815,1.6835;6.6192,-2.1656,1.9704;6.2555,-.5725,2.6443;</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">1803.9031112196 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">2.493e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.570 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">0.547 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.129 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="-3.01921286"
                                 y3="3.57182439"
                                 z3="-0.94481087">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.55861646"
                                 y3="-1.14550163"
                                 z3="0.70703726">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.20626779"
                                 y3="-1.29924403"
                                 z3="-1.49866914">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.53110413"
                                 y3="0.85186836"
                                 z3="0.20665592">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.00792826"
                                 y3="2.05696087"
                                 z3="0.98111205">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.84246336"
                                 y3="-0.43774105"
                                 z3="0.63752501">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.40138647"
                                 y3="3.43117006"
                                 z3="0.41610312">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.32173228"
                                 y3="-1.68941698"
                                 z3="-0.09868781">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.32680145"
                                 y3="-2.84921828"
                                 z3="0.09100788">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.78013089"
                                 y3="4.52856126"
                                 z3="1.28410486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.91669175"
                                 y3="3.60179084"
                                 z3="0.40339016">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.71658242"
                                 y3="-2.11434627"
                                 z3="0.34564676">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.03908341"
                                 y3="-2.61091288"
                                 z3="-0.62220388">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.66173997"
                                 y3="3.43899579"
                                 z3="-1.25506516">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.13261035"
                                 y3="-2.37598404"
                                 z3="-0.02659781">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.38795883"
                                 y3="-2.0668275"
                                 z3="-0.70782483">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.38407223"
                                 y3="-2.07345831"
                                 z3="-2.20482748">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.44910769"
                                 y3="-1.77748393"
                                 z3="0.07046385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.80049827"
                                 y3="-1.39278573"
                                 z3="-0.36682609">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.91726939"
                                 y3="-0.72729373"
                                 z3="0.50980138">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.97288544"
                                 y3="0.76252359"
                                 z3="0.2186024">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.66372539"
                                 y3="-1.09391177"
                                 z3="1.7773528">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.37202554"
                                 y3="0.99944079"
                                 z3="-0.86538297">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.61261242"
                                 y3="0.76835186"
                                 z3="0.34241356">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.91572546"
                                 y3="1.99358165"
                                 z3="1.04870665">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.35790331"
                                 y3="2.00284304"
                                 z3="2.01694241">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.97211694"
                                 y3="-0.58851505"
                                 z3="1.71637227">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.76627425"
                                 y3="-0.31766815"
                                 z3="0.47954379">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.36231466"
                                 y3="-1.45834122"
                                 z3="-1.1710574">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.78083807"
                                 y3="-3.77007441"
                                 z3="-0.29039455">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.15050789"
                                 y3="-3.00770946"
                                 z3="1.15964299">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.69796136"
                                 y3="4.42561089"
                                 z3="1.38020233">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.19272443"
                                 y3="4.49270363"
                                 z3="2.29304458">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.99123682"
                                 y3="5.51659474"
                                 z3="0.87232021">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.18880741"
                                 y3="4.59770524"
                                 z3="0.05174288">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.39597338"
                                 y3="2.87711863"
                                 z3="-0.25449926">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.32788499"
                                 y3="3.47516414"
                                 z3="1.40547531">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.44683259"
                                 y3="-1.31597159"
                                 z3="0.21327441">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.72113282"
                                 y3="-2.3933532"
                                 z3="1.40190667">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.07048156"
                                 y3="-2.97497818"
                                 z3="-0.22405656">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.10325251"
                                 y3="-2.5943134"
                                 z3="-1.70657317">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.02140019"
                                 y3="4.15403482"
                                 z3="-0.72549486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.55961801"
                                 y3="3.63479271"
                                 z3="-2.32264765">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.2692808"
                                 y3="2.43248666"
                                 z3="-1.06418169">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.17042974"
                                 y3="-2.38948768"
                                 z3="1.05929829">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.35816371"
                                 y3="-1.86024556"
                                 z3="-2.62636298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.05086157"
                                 y3="-3.04505838"
                                 z3="-2.57424712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.6768723"
                                 y3="-1.33165814"
                                 z3="-2.58150868">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.31276676"
                                 y3="-1.80754436"
                                 z3="1.14548448">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.3405153"
                                 y3="-1.27589186"
                                 z3="-0.33578351">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.45048525"
                                 y3="1.01170062"
                                 z3="-0.70365127">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.5339818"
                                 y3="1.33697579"
                                 z3="1.03601882">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.01009042"
                                 y3="1.08036585"
                                 z3="0.10640704">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.713247"
                                 y3="-0.81498345"
                                 z3="1.6834691">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.61921375"
                                 y3="-2.16563175"
                                 z3="1.97036343">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.25552089"
                                 y3="-0.57254795"
                                 z3="2.64430897">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" 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 a43" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a53" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a22 a54" order="S"/>
                           <bond atomRefs2="a22 a55" 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:-3.0192,3.5718,-.9448;4.5586,-1.1455,.707;4.2063,-1.2992,-1.4987;-3.5311,.8519,.2067;-3.0079,2.057,.9811;-2.8425,-.4377,.6375;-3.4014,3.4312,.4161;-3.3217,-1.6894,-.0987;-2.3268,-2.8492,.091;-2.7801,4.5286,1.2841;-4.9167,3.6018,.4034;-4.7166,-2.1143,.3456;-1.0391,-2.6109,-.6222;-1.6617,3.439,-1.2551;.1326,-2.376,-.0266;1.388,-2.0668,-.7078;1.3841,-2.0735,-2.2048;2.4491,-1.7775,.0705;3.8005,-1.3928,-.3668;5.9173,-.7273,.5098;5.9729,.7625,.2186;6.6637,-1.0939,1.7774;-3.372,.9994,-.8654;-4.6126,.7684,.3424;-1.9157,1.9936,1.0487;-3.3579,2.0028,2.0169;-2.9721,-.5885,1.7164;-1.7663,-.3177,.4795;-3.3623,-1.4583,-1.1711;-2.7808,-3.7701,-.2904;-2.1505,-3.0077,1.1596;-1.698,4.4256,1.3802;-3.1927,4.4927,2.293;-2.9912,5.5166,.8723;-5.1888,4.5977,.0517;-5.396,2.8771,-.2545;-5.3279,3.4752,1.4055;-5.4468,-1.316,.2133;-4.7211,-2.3934,1.4019;-5.0705,-2.975,-.2241;-1.1033,-2.5943,-1.7066;-1.0214,4.154,-.7255;-1.5596,3.6348,-2.3226;-1.2693,2.4325,-1.0642;.1704,-2.3895,1.0593;2.3582,-1.8602,-2.6264;1.0509,-3.0451,-2.5742;.6769,-1.3317,-2.5815;2.3128,-1.8075,1.1455;6.3405,-1.2759,-.3358;5.4505,1.0117,-.7037;5.534,1.337,1.036;7.0101,1.0804,.1064;7.7132,-.815,1.6835;6.6192,-2.1656,1.9704;6.2555,-.5725,2.6443;</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="-3.019213"
                        y3="3.571824"
                        z3="-0.944811"/>
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                        id="a2"
                        x3="4.558616"
                        y3="-1.145502"
                        z3="0.707037"/>
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                        id="a3"
                        x3="4.206268"
                        y3="-1.299244"
                        z3="-1.498669"/>
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                        id="a4"
                        x3="-3.531104"
                        y3="0.851868"
                        z3="0.206656"/>
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                        id="a5"
                        x3="-3.007928"
                        y3="2.056961"
                        z3="0.981112"/>
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                        id="a6"
                        x3="-2.842463"
                        y3="-0.437741"
                        z3="0.637525"/>
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                        id="a7"
                        x3="-3.401386"
                        y3="3.43117"
                        z3="0.416103"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.321732"
                        y3="-1.689417"
                        z3="-0.098688"/>
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                        id="a9"
                        x3="-2.326801"
                        y3="-2.849218"
                        z3="0.091008"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.780131"
                        y3="4.528561"
                        z3="1.284105"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.916692"
                        y3="3.601791"
                        z3="0.40339"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.716582"
                        y3="-2.114346"
                        z3="0.345647"/>
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                        id="a13"
                        x3="-1.039083"
                        y3="-2.610913"
                        z3="-0.622204"/>
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                        id="a14"
                        x3="-1.66174"
                        y3="3.438996"
                        z3="-1.255065"/>
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                        x3="0.13261"
                        y3="-2.375984"
                        z3="-0.026598"/>
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                        id="a16"
                        x3="1.387959"
                        y3="-2.066828"
                        z3="-0.707825"/>
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                        id="a17"
                        x3="1.384072"
                        y3="-2.073458"
                        z3="-2.204827"/>
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                        id="a18"
                        x3="2.449108"
                        y3="-1.777484"
                        z3="0.070464"/>
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                        id="a19"
                        x3="3.800498"
                        y3="-1.392786"
                        z3="-0.366826"/>
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                        id="a20"
                        x3="5.917269"
                        y3="-0.727294"
                        z3="0.509801"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.972885"
                        y3="0.762524"
                        z3="0.218602"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.663725"
                        y3="-1.093912"
                        z3="1.777353"/>
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                        id="a23"
                        x3="-3.372026"
                        y3="0.999441"
                        z3="-0.865383"/>
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                        id="a24"
                        x3="-4.612612"
                        y3="0.768352"
                        z3="0.342414"/>
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                        id="a25"
                        x3="-1.915725"
                        y3="1.993582"
                        z3="1.048707"/>
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                        id="a26"
                        x3="-3.357903"
                        y3="2.002843"
                        z3="2.016942"/>
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                        id="a27"
                        x3="-2.972117"
                        y3="-0.588515"
                        z3="1.716372"/>
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                        id="a28"
                        x3="-1.766274"
                        y3="-0.317668"
                        z3="0.479544"/>
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                        id="a29"
                        x3="-3.362315"
                        y3="-1.458341"
                        z3="-1.171057"/>
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                        id="a30"
                        x3="-2.780838"
                        y3="-3.770074"
                        z3="-0.290395"/>
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                        id="a31"
                        x3="-2.150508"
                        y3="-3.007709"
                        z3="1.159643"/>
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                        id="a32"
                        x3="-1.697961"
                        y3="4.425611"
                        z3="1.380202"/>
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                        id="a33"
                        x3="-3.192724"
                        y3="4.492704"
                        z3="2.293045"/>
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                        id="a34"
                        x3="-2.991237"
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                        z3="0.87232"/>
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                        id="a35"
                        x3="-5.188807"
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                        id="a36"
                        x3="-5.395973"
                        y3="2.877119"
                        z3="-0.254499"/>
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                        id="a37"
                        x3="-5.327885"
                        y3="3.475164"
                        z3="1.405475"/>
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                        id="a38"
                        x3="-5.446833"
                        y3="-1.315972"
                        z3="0.213274"/>
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                        id="a39"
                        x3="-4.721133"
                        y3="-2.393353"
                        z3="1.401907"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.070482"
                        y3="-2.974978"
                        z3="-0.224057"/>
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                        id="a41"
                        x3="-1.103253"
                        y3="-2.594313"
                        z3="-1.706573"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.0214"
                        y3="4.154035"
                        z3="-0.725495"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.559618"
                        y3="3.634793"
                        z3="-2.322648"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.269281"
                        y3="2.432487"
                        z3="-1.064182"/>
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                        id="a45"
                        x3="0.17043"
                        y3="-2.389488"
                        z3="1.059298"/>
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                        id="a46"
                        x3="2.358164"
                        y3="-1.860246"
                        z3="-2.626363"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.050862"
                        y3="-3.045058"
                        z3="-2.574247"/>
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                        id="a48"
                        x3="0.676872"
                        y3="-1.331658"
                        z3="-2.581509"/>
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                        id="a49"
                        x3="2.312767"
                        y3="-1.807544"
                        z3="1.145484"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.340515"
                        y3="-1.275892"
                        z3="-0.335784"/>
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                        id="a51"
                        x3="5.450485"
                        y3="1.011701"
                        z3="-0.703651"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.533982"
                        y3="1.336976"
                        z3="1.036019"/>
                  <atom elementType="H"
                        id="a53"
                        x3="7.01009"
                        y3="1.080366"
                        z3="0.106407"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.713247"
                        y3="-0.814983"
                        z3="1.683469"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.619214"
                        y3="-2.165632"
                        z3="1.970363"/>
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                        id="a56"
                        x3="6.255521"
                        y3="-0.572548"
                        z3="2.644309"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a7" order="S"/>
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                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
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                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" 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 a43" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
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                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a55" 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:-3.0192,3.5718,-.9448;4.5586,-1.1455,.707;4.2063,-1.2992,-1.4987;-3.5311,.8519,.2067;-3.0079,2.057,.9811;-2.8425,-.4377,.6375;-3.4014,3.4312,.4161;-3.3217,-1.6894,-.0987;-2.3268,-2.8492,.091;-2.7801,4.5286,1.2841;-4.9167,3.6018,.4034;-4.7166,-2.1143,.3456;-1.0391,-2.6109,-.6222;-1.6617,3.439,-1.2551;.1326,-2.376,-.0266;1.388,-2.0668,-.7078;1.3841,-2.0735,-2.2048;2.4491,-1.7775,.0705;3.8005,-1.3928,-.3668;5.9173,-.7273,.5098;5.9729,.7625,.2186;6.6637,-1.0939,1.7774;-3.372,.9994,-.8654;-4.6126,.7684,.3424;-1.9157,1.9936,1.0487;-3.3579,2.0028,2.0169;-2.9721,-.5885,1.7164;-1.7663,-.3177,.4795;-3.3623,-1.4583,-1.1711;-2.7808,-3.7701,-.2904;-2.1505,-3.0077,1.1596;-1.698,4.4256,1.3802;-3.1927,4.4927,2.293;-2.9912,5.5166,.8723;-5.1888,4.5977,.0517;-5.396,2.8771,-.2545;-5.3279,3.4752,1.4055;-5.4468,-1.316,.2133;-4.7211,-2.3934,1.4019;-5.0705,-2.975,-.2241;-1.1033,-2.5943,-1.7066;-1.0214,4.154,-.7255;-1.5596,3.6348,-2.3226;-1.2693,2.4325,-1.0642;.1704,-2.3895,1.0593;2.3582,-1.8602,-2.6264;1.0509,-3.0451,-2.5742;.6769,-1.3317,-2.5815;2.3128,-1.8075,1.1455;6.3405,-1.2759,-.3358;5.4505,1.0117,-.7037;5.534,1.337,1.036;7.0101,1.0804,.1064;7.7132,-.815,1.6835;6.6192,-2.1656,1.9704;6.2555,-.5725,2.6443;</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">-970.26936824</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1803.90311122</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2774.17247946</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4899.72666508</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2125.55418562</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1935.91003724</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">965.64066900</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00479340</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">86.000019188802</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">86.000019188802</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">172.000038377603</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-96.760996766024</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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18.7356 18.7744 18.9028 18.9667 19.1888 19.2059 19.2858 19.3754 19.6359 19.6983 19.8250 19.9478 20.1408 20.4176 20.5744 20.8941 21.0621 21.1057 21.2740 21.4384 21.6812 21.9201 21.9725 22.0522 22.4590 22.6032 22.6888 22.8776 22.9946 23.0889 23.1183 23.3245 23.5071 23.6510 23.8548 23.9652 24.1257 24.2274 24.3043 24.4567 24.7259 24.9023 24.9580 25.1480 25.4208 25.5151 25.6294 25.8829 25.9863 26.1150 26.2109 26.3658 26.3838 26.5945 26.6946 26.7672 27.0909 27.1277 27.3848 27.4860 27.7100 27.7623 28.0072 28.0964 28.1602 28.3716 28.4539 28.5314 28.5522 28.6112 28.7142 28.7889 28.9648 28.9989 29.1030 29.2129 29.4001 29.5855 29.6273 29.7480 29.8998 30.1098 30.2481 30.3163 30.5224 30.5633 30.7880 30.8986 30.9182 31.1709 31.4282 31.4995 31.5493 31.6055 31.7746 31.8804 31.9772 32.1058 32.3249 32.4094 32.5706 32.7300 32.7575 32.9083 33.0696 33.1919 33.4540 33.5183 33.6148 33.6344 33.7727 33.9432 34.1049 34.1813 34.2739 34.3089 34.6296 34.7855 34.8106 34.8733 35.0572 35.2150 35.3039 35.4311 35.5951 35.6815 35.7675 35.8458 36.0425 36.2949 36.6274 36.7151 37.0058 37.0734 37.1855 37.4117 37.5031 37.5966 37.6645 37.7470 38.0051 38.2367 38.2495 38.3518 38.6664 38.8062 38.9248 38.9945 39.1253 39.2906 39.3541 39.5296 39.5350 39.6066 39.7212 39.7825 39.9295 40.0071 40.1791 40.4222 40.4814 40.6085 40.7866 40.8728 41.0352 41.1301 41.2713 41.4208 41.5755 41.6872 41.7773 41.8661 41.9158 42.1813 42.2592 42.3131 42.4579 42.5096 42.5868 42.6273 42.8100 42.9077 42.9629 43.0529 43.2093 43.3670 43.5529 43.7281 43.7523 43.8951 43.9075 44.1536 44.2111 44.2860 44.3237 44.5324 44.6843 44.7807 44.8797 45.0943 45.1667 45.1789 45.3761 45.4027 45.5440 45.6700 45.7780 45.8977 45.9914 46.1392 46.2873 46.4017 46.4879 46.5470 46.7035 46.7471 46.7936 46.9302 47.4167 47.4947 47.5722 47.8488 48.0927 48.1064 48.2541 48.5960 48.6572 48.9764 49.2263 49.4392 49.7464 49.9697 50.0118 50.1162 50.2352 50.3501 50.9427 51.1343 51.1931 51.6229 52.0564 52.1962 52.7254 53.0420 53.2732 53.6108 53.9377 54.1714 54.5186 54.7538 55.0585 55.1245 55.5476 55.9168 56.1572 56.3172 56.8014 57.4037 57.5315 57.7013 57.7897 57.8476 58.1355 58.8460 58.9790 59.0862 59.3222 59.8279 59.8890 59.9622 60.2421 60.5053 60.7233 61.0188 61.1444 61.2072 61.3855 61.5986 61.8153 62.3601 62.5390 62.8263 62.8653 63.0345 63.1291 63.6154 63.9163 64.0900 64.3530 64.5163 64.9181 64.9693 65.2634 65.6893 66.2410 66.3373 66.7871 66.9716 67.7870 68.1528 68.7327 68.9972 69.2856 69.4782 69.8168 70.0456 70.3066 70.3656 70.4413 70.7441 70.8671 71.0749 71.4374 71.5681 71.7118 71.7861 71.8869 72.0533 72.2091 72.3310 72.4569 72.7019 72.8155 72.9831 73.4198 73.8402 73.8965 74.1043 74.1459 74.2566 74.3607 74.6604 74.7850 74.8097 75.0411 75.2830 75.5517 75.7435 75.8756 76.0534 76.2277 76.5015 76.5423 77.1571 77.3551 77.5657 77.7462 77.7632 77.9591 77.9916 78.1266 78.3066 78.4771 78.7111 78.8031 78.8493 78.9217 78.9774 79.1943 79.2857 79.3610 79.4661 79.5237 79.5489 79.7417 79.7995 80.0054 80.0452 80.2831 80.3995 80.5762 80.6162 80.8474 80.9467 81.1911 81.2707 81.4503 81.5765 81.7346 81.7822 81.8345 82.0012 82.1001 82.2736 82.3346 82.4141 82.7668 82.8586 82.8859 83.0905 83.2049 83.2762 83.4899 83.7979 83.8728 83.9432 84.1197 84.1369 84.2343 84.3324 84.3915 84.4346 84.6889 84.7545 84.9348 85.0117 85.2591 85.3488 85.3873 85.5147 85.5628 85.6496 85.8712 86.0299 86.1237 86.2826 86.5661 86.5865 86.8248 86.8426 87.0209 87.2028 87.3307 87.5054 87.6837 87.7553 87.9490 88.1887 88.3175 88.4685 88.5500 88.6475 88.7879 88.8055 88.8914 89.1223 89.2159 89.3739 89.5636 89.6384 89.8721 89.9155 90.1829 90.3275 90.4448 90.7303 90.8427 90.9519 91.0144 91.2136 91.2804 91.4772 91.6684 91.7300 91.7718 91.9778 92.0371 92.1262 92.3977 92.5170 92.5761 92.6499 92.8515 92.9274 93.1673 93.2843 93.3804 93.5187 93.6778 93.8039 93.9400 93.9679 94.0843 94.2284 94.2653 94.4027 94.4891 94.6521 94.8680 94.9677 95.0751 95.2548 95.4192 95.6797 95.6997 95.9402 96.1108 96.1868 96.2086 96.3714 96.4496 96.7573 96.8311 96.9990 97.0233 97.1376 97.2658 97.4499 97.5329 97.6238 97.8661 97.9420 98.0396 98.1886 98.3837 98.4795 98.7168 98.7656 98.9099 98.9828 99.1800 99.2671 99.3496 99.4893 99.6601 99.9352 99.9823 100.1868 100.3297 100.5295 100.7226 100.7767 100.9669 101.1274 101.2243 101.3514 101.5563 101.7721 102.0916 102.1377 102.2034 102.3527 102.4938 102.7093 102.7671 102.9988 103.0964 103.1610 103.3183 103.4197 103.5199 103.8545 104.1173 104.2750 104.3333 104.5369 104.6694 104.8057 104.8983 105.2067 105.3413 105.3977 105.6719 105.7152 105.9762 106.0633 106.0883 106.1997 106.6080 106.7871 106.9692 107.0703 107.2935 107.4912 107.5532 107.7534 107.9364 107.9587 108.0253 108.1876 108.4018 108.5387 108.6671 108.7658 108.8851 109.3060 109.3923 109.4615 109.7002 109.8050 109.8631 110.1243 110.1836 110.3008 110.3972 110.5382 110.6900 110.6970 110.9267 110.9904 111.1809 111.2995 111.4739 111.5434 111.6492 111.8639 111.9273 112.1281 112.2569 112.3747 112.5063 112.5695 112.6735 112.8838 113.0143 113.1736 113.3404 113.3579 113.4756 113.6630 113.8303 113.8618 114.0568 114.1820 114.3121 114.3304 114.4854 114.5232 114.6690 114.9310 114.9804 115.0107 115.1164 115.4412 115.5032 115.5938 115.7139 115.8018 115.9200 115.9829 116.1341 116.2137 116.4038 116.4661 116.5790 116.7461 116.9340 117.0048 117.1488 117.2876 117.4529 117.5469 117.6475 117.7452 118.0249 118.1157 118.3192 118.4563 118.6697 118.8117 118.9543 119.2266 119.4987 119.5279 119.6222 119.8699 120.0795 120.1588 120.3498 120.5247 120.8424 120.8681 120.9200 121.1500 121.3019 121.4122 121.5235 121.6683 121.7876 121.9980 122.2336 122.4802 122.6201 122.7022 122.8107 123.0027 123.1043 123.2242 123.4077 123.4866 123.7473 123.9396 124.3008 124.3850 124.6586 124.7943 125.0522 125.3045 125.5804 125.7318 125.7576 126.1534 126.2039 126.7821 126.9133 127.0403 127.0942 127.4235 127.7106 127.8004 128.0039 128.1065 128.2959 128.4817 128.7002 128.8978 129.0652 129.2850 129.4406 129.6880 129.8927 130.0873 130.1069 130.3473 130.6772 130.8817 131.1249 131.3169 131.4315 131.5839 131.9432 132.0468 132.1885 132.2867 132.4793 132.5839 132.7281 132.8234 133.0720 133.1490 133.3553 133.4494 133.6507 133.7476 133.8636 134.1210 134.2930 134.4035 134.6049 134.9739 135.3102 135.3185 135.6502 135.9609 136.0144 136.3167 136.3999 136.8113 137.5475 137.6319 137.8451 138.0340 138.6568 138.6744 139.1270 139.2600 139.5560 139.6116 140.1800 140.4013 140.6630 140.8129 140.8681 141.0713 141.4696 141.7366 141.9567 142.1023 142.1470 142.2570 142.3661 142.3911 142.4843 142.7816 142.8486 143.1940 143.3586 143.7227 143.9297 144.2282 144.5207 144.8268 144.9876 145.0909 145.2013 145.4957 145.5796 145.7548 146.0234 146.2950 146.5853 146.5994 146.7751 147.0389 147.3612 147.3966 147.5291 147.6854 147.8017 147.8778 148.2044 148.4063 148.4881 148.6664 148.9324 148.9639 149.1105 149.2300 149.3089 149.7493 149.7949 149.8917 150.1224 150.2556 150.4787 150.6593 150.7537 151.0570 151.2011 151.4972 151.7308 151.9569 152.2146 152.3314 152.5757 152.7352 152.8657 153.0528 153.1406 153.2814 153.5158 153.5653 153.5787 153.6764 154.1516 154.2070 154.4630 154.5746 155.1820 155.3565 155.5369 155.7798 156.0320 156.6087 156.7619 156.8306 156.9894 157.1120 157.1184 157.3691 157.4816 157.6150 157.8268 157.9566 158.1235 158.4004 158.6925 158.8508 159.1319 159.2227 159.4820 159.6958 159.8047 160.1496 160.7229 161.0493 161.6743 162.0598 162.8992 163.2694 164.1585 165.5537 166.1187 168.6262 168.7573 170.4176 172.5854 173.0130 173.3296 175.9906 176.8184 177.3633 178.5126 179.4400 183.2831 186.3180 187.4379 188.5024 188.7138 191.3687 193.6496 194.1614 195.2765 196.8239 199.8289 202.5881 205.9041 207.6060 207.6316 625.3191 625.5852 629.4602 631.8580 633.8341 636.8992 638.3129 639.5805 641.7381 642.2774 642.6620 643.6541 644.7328 645.7780 647.0994 647.9766 648.3503 650.8301 651.7319 1199.7053 1213.2675 1215.2068</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">-0.345137 -0.273585 -0.403567 -0.153563 -0.257295 -0.160430 0.359807 0.064994 -0.118795 -0.312755 -0.291406 -0.278475 -0.101452 -0.121980 -0.134855 0.049744 -0.268582 -0.165747 0.414121 0.141774 -0.259073 -0.228608 0.079061 0.071323 0.080243 0.084685 0.066397 0.079656 0.034892 0.087927 0.072491 0.084544 0.084293 0.102969 0.094334 0.091431 0.074723 0.084017 0.077757 0.084003 0.091811 0.080644 0.114375 0.070439 0.080570 0.124734 0.091822 0.088284 0.094108 0.060010 0.103469 0.081434 0.080398 0.076068 0.091060 0.080893</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">8.3451 8.2736 8.4036 6.1536 6.2573 6.1604 5.6402 5.9350 6.1188 6.3128 6.2914 6.2785 6.1015 6.1220 6.1349 5.9503 6.2686 6.1657 5.5859 5.8582 6.2591 6.2286 0.9209 0.9287 0.9198 0.9153 0.9336 0.9203 0.9651 0.9121 0.9275 0.9155 0.9157 0.8970 0.9057 0.9086 0.9253 0.9160 0.9222 0.9160 0.9082 0.9194 0.8856 0.9296 0.9194 0.8753 0.9082 0.9117 0.9059 0.9400 0.8965 0.9186 0.9196 0.9239 0.9089 0.9191</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">-0.3451 -0.2736 -0.4036 -0.1536 -0.2573 -0.1604 0.3598 0.0650 -0.1188 -0.3128 -0.2914 -0.2785 -0.1015 -0.1220 -0.1349 0.0497 -0.2686 -0.1657 0.4141 0.1418 -0.2591 -0.2286 0.0791 0.0713 0.0802 0.0847 0.0664 0.0797 0.0349 0.0879 0.0725 0.0845 0.0843 0.1030 0.0943 0.0914 0.0747 0.0840 0.0778 0.0840 0.0918 0.0806 0.1144 0.0704 0.0806 0.1247 0.0918 0.0883 0.0941 0.0600 0.1035 0.0814 0.0804 0.0761 0.0911 0.0809</array>
                     <array dataType="xsd:double" dictRef="o:va" size="56">1.9959 2.1355 2.0948 3.8556 3.8599 3.8897 3.8261 3.7876 3.9219 3.9339 3.9110 3.9485 3.8677 3.9573 3.9491 3.6582 3.9238 3.8182 4.2254 3.8582 3.9089 3.9277 1.0205 1.0138 1.0027 1.0162 1.0133 1.0097 1.0221 1.0090 1.0179 1.0041 1.0095 1.0100 1.0139 1.0100 1.0067 1.0085 1.0041 1.0072 1.0133 0.9857 0.9941 0.9801 1.0286 1.0393 0.9977 0.9974 1.0372 1.0243 1.0172 1.0085 1.0092 1.0082 1.0111 1.0095</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="56">1.9959 2.1355 2.0948 3.8556 3.8599 3.8897 3.8261 3.7876 3.9219 3.9339 3.9110 3.9485 3.8677 3.9573 3.9491 3.6582 3.9238 3.8182 4.2254 3.8582 3.9089 3.9277 1.0205 1.0138 1.0027 1.0162 1.0133 1.0097 1.0221 1.0090 1.0179 1.0041 1.0095 1.0100 1.0139 1.0100 1.0067 1.0085 1.0041 1.0072 1.0133 0.9857 0.9941 0.9801 1.0286 1.0393 0.9977 0.9974 1.0372 1.0243 1.0172 1.0085 1.0092 1.0082 1.0111 1.0095</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">1.0098 0.9688 1.1780 0.8729 1.9176 0.8912 0.9116 1.0325 1.0032 0.9313 1.0234 0.9957 0.9352 0.9954 1.0185 0.9549 0.9082 0.9019 0.9383 1.0213 0.9581 1.0108 1.0018 0.9849 0.9873 1.0024 0.9949 0.9966 0.9926 0.9971 0.9878 1.0012 1.8522 0.9764 0.9759 0.9889 0.9767 1.0543 0.9788 0.9180 1.6819 0.9840 0.9936 0.9900 1.0818 0.9907 0.9547 0.9619 1.0029 0.9894 0.9861 0.9870 0.9897 0.9928 0.9852</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">-0.024024415</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-970.293392653166</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-17.83428 17.58358 -0.25070 10.57269 -10.65569 -0.08300 6.27330 -5.47746 0.79584</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.83851</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.13133</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
