<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.555055"
                        y3="1.778889"
                        z3="0.928616"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.283193"
                        y3="2.05158"
                        z3="-1.169284"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.056368"
                        y3="2.509146"
                        z3="-1.404974"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.901046"
                        y3="-1.22091"
                        z3="0.126471"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.841656"
                        y3="-0.773685"
                        z3="1.209541"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.761906"
                        y3="0.015045"
                        z3="-0.069513"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.413129"
                        y3="-1.098546"
                        z3="0.349486"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.275325"
                        y3="-2.422732"
                        z3="-0.705677"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.082367"
                        y3="-1.523496"
                        z3="1.531395"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.186795"
                        y3="1.375854"
                        z3="-0.1790"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.180655"
                        y3="-2.467544"
                        z3="2.468432"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.478606"
                        y3="-3.163044"
                        z3="2.746036"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.024399"
                        y3="-2.906444"
                        z3="3.315322"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.794497"
                        y3="2.988262"
                        z3="0.83701"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.509764"
                        y3="2.742797"
                        z3="0.166158"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.691942"
                        y3="2.185241"
                        z3="0.749286"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.800338"
                        y3="2.910588"
                        z3="-1.145413"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.59517"
                        y3="2.062895"
                        z3="-0.251411"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.961913"
                        y3="1.485169"
                        z3="-0.312594"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.984271"
                        y3="0.148682"
                        z3="-1.01915"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.675453"
                        y3="-0.024074"
                        z3="-2.210249"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.292482"
                        y3="-0.933784"
                        z3="-0.483073"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.681187"
                        y3="-1.254464"
                        z3="-2.85423"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.296158"
                        y3="-2.162514"
                        z3="-1.121167"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.993495"
                        y3="-2.327235"
                        z3="-2.310747"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.354301"
                        y3="-0.30716"
                        z3="2.059907"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.577713"
                        y3="-0.12144"
                        z3="-0.772042"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.11707"
                        y3="-0.934533"
                        z3="-0.590732"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.14744"
                        y3="-0.287039"
                        z3="1.022737"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.03228"
                        y3="-2.026272"
                        z3="0.783228"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.972203"
                        y3="-3.343986"
                        z3="-0.203903"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.347592"
                        y3="-2.490095"
                        z3="-0.884574"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.773962"
                        y3="-2.388834"
                        z3="-1.674427"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.971832"
                        y3="-1.269593"
                        z3="0.961738"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.78795"
                        y3="-3.021871"
                        z3="3.784955"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.387273"
                        y3="-4.241349"
                        z3="2.592755"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.282461"
                        y3="-2.80008"
                        z3="2.106618"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.881183"
                        y3="-3.987331"
                        z3="3.242832"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.208724"
                        y3="-2.689341"
                        z3="4.370698"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.087457"
                        y3="-2.42986"
                        z3="3.033368"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.647287"
                        y3="3.302709"
                        z3="1.86964"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.365874"
                        y3="3.762964"
                        z3="0.324795"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.843091"
                        y3="1.909731"
                        z3="1.781323"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.220985"
                        y3="3.278679"
                        z3="-1.97586"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.325508"
                        y3="1.37152"
                        z3="0.711158"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.646837"
                        y3="2.178647"
                        z3="-0.807576"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.211564"
                        y3="0.81143"
                        z3="-2.644357"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.736333"
                        y3="-0.809182"
                        z3="0.439031"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.221562"
                        y3="-1.371221"
                        z3="-3.784594"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.752684"
                        y3="-2.993569"
                        z3="-0.690391"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.996316"
                        y3="-3.286093"
                        z3="-2.812004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.5551,1.7789,.9286;-2.2832,2.0516,-1.1693;2.0564,2.5091,-1.405;-1.901,-1.2209,.1265;-2.8417,-.7737,1.2095;-2.7619,.015,-.0695;-.4131,-1.0985,.3495;-2.2753,-2.4227,-.7057;-4.0824,-1.5235,1.5314;-2.1868,1.3759,-.179;-4.1807,-2.4675,2.4684;-5.4786,-3.163,2.746;-3.0244,-2.9064,3.3153;-.7945,2.9883,.837;.5098,2.7428,.1662;1.6919,2.1852,.7493;.8003,2.9106,-1.1454;2.5952,2.0629,-.2514;3.9619,1.4852,-.3126;3.9843,.1487,-1.0192;4.6755,-.0241,-2.2102;3.2925,-.9338,-.4831;4.6812,-1.2545,-2.8542;3.2962,-2.1625,-1.1212;3.9935,-2.3272,-2.3107;-2.3543,-.3072,2.0599;-3.5777,-.1214,-.772;.1171,-.9345,-.5907;-.1474,-.287,1.0227;-.0323,-2.0263,.7832;-1.9722,-3.344,-.2039;-3.3476,-2.4901,-.8846;-1.774,-2.3888,-1.6744;-4.9718,-1.2696,.9617;-5.788,-3.0219,3.785;-5.3873,-4.2413,2.5928;-6.2825,-2.8001,2.1066;-2.8812,-3.9873,3.2428;-3.2087,-2.6893,4.3707;-2.0875,-2.4299,3.0334;-.6473,3.3027,1.8696;-1.3659,3.763,.3248;1.8431,1.9097,1.7813;.221,3.2787,-1.9759;4.3255,1.3715,.7112;4.6468,2.1786,-.8076;5.2116,.8114,-2.6444;2.7363,-.8092,.439;5.2216,-1.3712,-3.7846;2.7527,-2.9936,-.6904;3.9963,-3.2861,-2.812;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1511</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1139</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2150.2591066327 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.505e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.315 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">0.270 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.596 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.55505518"
                                 y3="1.77888924"
                                 z3="0.92861646">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.28319285"
                                 y3="2.05157959"
                                 z3="-1.16928362">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.05636845"
                                 y3="2.50914642"
                                 z3="-1.40497414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.90104632"
                                 y3="-1.22090996"
                                 z3="0.12647064">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.84165573"
                                 y3="-0.77368497"
                                 z3="1.20954091">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.76190578"
                                 y3="0.0150455"
                                 z3="-0.06951339">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.41312865"
                                 y3="-1.09854567"
                                 z3="0.34948577">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.27532499"
                                 y3="-2.42273202"
                                 z3="-0.70567735">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.08236671"
                                 y3="-1.5234959"
                                 z3="1.53139524">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.18679509"
                                 y3="1.37585353"
                                 z3="-0.17900047">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.18065468"
                                 y3="-2.46754431"
                                 z3="2.46843192">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.47860577"
                                 y3="-3.16304393"
                                 z3="2.74603571">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.024399"
                                 y3="-2.90644357"
                                 z3="3.31532155">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.7944968"
                                 y3="2.98826214"
                                 z3="0.83700995">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.50976416"
                                 y3="2.74279702"
                                 z3="0.16615787">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.69194193"
                                 y3="2.18524146"
                                 z3="0.74928636">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.80033801"
                                 y3="2.91058823"
                                 z3="-1.14541318">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.59516978"
                                 y3="2.06289463"
                                 z3="-0.25141084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.96191345"
                                 y3="1.48516949"
                                 z3="-0.31259402">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.98427142"
                                 y3="0.14868226"
                                 z3="-1.01914997">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.67545264"
                                 y3="-0.02407424"
                                 z3="-2.21024884">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.29248224"
                                 y3="-0.93378357"
                                 z3="-0.48307336">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.68118664"
                                 y3="-1.25446361"
                                 z3="-2.85422978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.29615837"
                                 y3="-2.16251377"
                                 z3="-1.12116655">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.99349499"
                                 y3="-2.32723499"
                                 z3="-2.31074718">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.35430068"
                                 y3="-0.30716034"
                                 z3="2.0599068">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.57771279"
                                 y3="-0.12143962"
                                 z3="-0.77204247">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.11707021"
                                 y3="-0.93453293"
                                 z3="-0.59073225">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.14744029"
                                 y3="-0.28703948"
                                 z3="1.0227373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.03228049"
                                 y3="-2.02627214"
                                 z3="0.78322768">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.97220332"
                                 y3="-3.34398574"
                                 z3="-0.20390275">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.34759205"
                                 y3="-2.49009523"
                                 z3="-0.88457409">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.77396163"
                                 y3="-2.38883394"
                                 z3="-1.67442714">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.97183232"
                                 y3="-1.26959334"
                                 z3="0.96173849">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.78794986"
                                 y3="-3.02187065"
                                 z3="3.78495488">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.38727324"
                                 y3="-4.24134899"
                                 z3="2.59275511">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.28246055"
                                 y3="-2.80007973"
                                 z3="2.10661769">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.88118309"
                                 y3="-3.98733101"
                                 z3="3.24283242">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.2087237"
                                 y3="-2.68934097"
                                 z3="4.37069784">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.08745725"
                                 y3="-2.42985998"
                                 z3="3.03336836">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.64728734"
                                 y3="3.30270921"
                                 z3="1.86963986">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.36587367"
                                 y3="3.76296382"
                                 z3="0.32479529">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.84309125"
                                 y3="1.90973091"
                                 z3="1.78132278">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.22098532"
                                 y3="3.27867899"
                                 z3="-1.97585994">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.32550832"
                                 y3="1.37151968"
                                 z3="0.71115755">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.64683672"
                                 y3="2.17864706"
                                 z3="-0.80757572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.21156433"
                                 y3="0.81142996"
                                 z3="-2.64435703">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.73633317"
                                 y3="-0.80918208"
                                 z3="0.43903062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.22156157"
                                 y3="-1.37122084"
                                 z3="-3.78459385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.75268367"
                                 y3="-2.99356875"
                                 z3="-0.69039095">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.99631554"
                                 y3="-3.28609252"
                                 z3="-2.81200417">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.5551,1.7789,.9286;-2.2832,2.0516,-1.1693;2.0564,2.5091,-1.405;-1.901,-1.2209,.1265;-2.8417,-.7737,1.2095;-2.7619,.015,-.0695;-.4131,-1.0985,.3495;-2.2753,-2.4227,-.7057;-4.0824,-1.5235,1.5314;-2.1868,1.3759,-.179;-4.1807,-2.4675,2.4684;-5.4786,-3.163,2.746;-3.0244,-2.9064,3.3153;-.7945,2.9883,.837;.5098,2.7428,.1662;1.6919,2.1852,.7493;.8003,2.9106,-1.1454;2.5952,2.0629,-.2514;3.9619,1.4852,-.3126;3.9843,.1487,-1.0191;4.6755,-.0241,-2.2102;3.2925,-.9338,-.4831;4.6812,-1.2545,-2.8542;3.2962,-2.1625,-1.1212;3.9935,-2.3272,-2.3107;-2.3543,-.3072,2.0599;-3.5777,-.1214,-.772;.1171,-.9345,-.5907;-.1474,-.287,1.0227;-.0323,-2.0263,.7832;-1.9722,-3.344,-.2039;-3.3476,-2.4901,-.8846;-1.774,-2.3888,-1.6744;-4.9718,-1.2696,.9617;-5.7879,-3.0219,3.785;-5.3873,-4.2413,2.5928;-6.2825,-2.8001,2.1066;-2.8812,-3.9873,3.2428;-3.2087,-2.6893,4.3707;-2.0875,-2.4299,3.0334;-.6473,3.3027,1.8696;-1.3659,3.763,.3248;1.8431,1.9097,1.7813;.221,3.2787,-1.9759;4.3255,1.3715,.7112;4.6468,2.1786,-.8076;5.2116,.8114,-2.6444;2.7363,-.8092,.439;5.2216,-1.3712,-3.7846;2.7527,-2.9936,-.6904;3.9963,-3.2861,-2.812;</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="-1.555055"
                        y3="1.778889"
                        z3="0.928616"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.283193"
                        y3="2.05158"
                        z3="-1.169284"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.056368"
                        y3="2.509146"
                        z3="-1.404974"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.901046"
                        y3="-1.22091"
                        z3="0.126471"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.841656"
                        y3="-0.773685"
                        z3="1.209541"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.761906"
                        y3="0.015045"
                        z3="-0.069513"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.413129"
                        y3="-1.098546"
                        z3="0.349486"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.275325"
                        y3="-2.422732"
                        z3="-0.705677"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.082367"
                        y3="-1.523496"
                        z3="1.531395"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.186795"
                        y3="1.375854"
                        z3="-0.1790"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.180655"
                        y3="-2.467544"
                        z3="2.468432"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.478606"
                        y3="-3.163044"
                        z3="2.746036"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.024399"
                        y3="-2.906444"
                        z3="3.315322"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.794497"
                        y3="2.988262"
                        z3="0.83701"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.509764"
                        y3="2.742797"
                        z3="0.166158"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.691942"
                        y3="2.185241"
                        z3="0.749286"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.800338"
                        y3="2.910588"
                        z3="-1.145413"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.59517"
                        y3="2.062895"
                        z3="-0.251411"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.961913"
                        y3="1.485169"
                        z3="-0.312594"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.984271"
                        y3="0.148682"
                        z3="-1.01915"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.675453"
                        y3="-0.024074"
                        z3="-2.210249"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.292482"
                        y3="-0.933784"
                        z3="-0.483073"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.681187"
                        y3="-1.254464"
                        z3="-2.85423"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.296158"
                        y3="-2.162514"
                        z3="-1.121167"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.993495"
                        y3="-2.327235"
                        z3="-2.310747"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.354301"
                        y3="-0.30716"
                        z3="2.059907"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.577713"
                        y3="-0.12144"
                        z3="-0.772042"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.11707"
                        y3="-0.934533"
                        z3="-0.590732"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.14744"
                        y3="-0.287039"
                        z3="1.022737"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.03228"
                        y3="-2.026272"
                        z3="0.783228"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.972203"
                        y3="-3.343986"
                        z3="-0.203903"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.347592"
                        y3="-2.490095"
                        z3="-0.884574"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.773962"
                        y3="-2.388834"
                        z3="-1.674427"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.971832"
                        y3="-1.269593"
                        z3="0.961738"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.78795"
                        y3="-3.021871"
                        z3="3.784955"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.387273"
                        y3="-4.241349"
                        z3="2.592755"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.282461"
                        y3="-2.80008"
                        z3="2.106618"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.881183"
                        y3="-3.987331"
                        z3="3.242832"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.208724"
                        y3="-2.689341"
                        z3="4.370698"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.087457"
                        y3="-2.42986"
                        z3="3.033368"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.647287"
                        y3="3.302709"
                        z3="1.86964"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.365874"
                        y3="3.762964"
                        z3="0.324795"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.843091"
                        y3="1.909731"
                        z3="1.781323"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.220985"
                        y3="3.278679"
                        z3="-1.97586"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.325508"
                        y3="1.37152"
                        z3="0.711158"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.646837"
                        y3="2.178647"
                        z3="-0.807576"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.211564"
                        y3="0.81143"
                        z3="-2.644357"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.736333"
                        y3="-0.809182"
                        z3="0.439031"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.221562"
                        y3="-1.371221"
                        z3="-3.784594"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.752684"
                        y3="-2.993569"
                        z3="-0.690391"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.996316"
                        y3="-3.286093"
                        z3="-2.812004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2150.25910663</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3229.98824384</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
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                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2508.70502402</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.64309510</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.91395789</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00447960</scalar>
                  <list id="dftcomponents">
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                     <scalar dataType="xsd:double" dictRef="cc:betae">90.999882144577</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">181.999764289154</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.466917567443</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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17.8984 17.9562 18.0435 18.2615 18.4253 18.7220 18.8544 18.9240 19.1078 19.3230 19.5130 19.5400 19.6478 19.7174 19.9495 20.0603 20.1476 20.2859 20.4758 20.5085 20.5355 20.8130 20.9013 21.0009 21.1426 21.3503 21.4083 21.5543 21.7989 21.8961 22.0732 22.1635 22.2647 22.6903 22.7930 22.9883 23.0904 23.2144 23.3270 23.4801 23.5251 23.7787 23.8743 24.0044 24.1919 24.4165 24.5035 24.6810 24.7975 24.8760 25.0003 25.2936 25.6097 25.6537 25.8353 25.9673 26.0427 26.1714 26.3142 26.8298 26.8763 26.9368 27.1572 27.3200 27.3720 27.5110 27.5623 27.7164 27.8061 28.0413 28.1218 28.2405 28.3737 28.4192 28.6282 28.6884 28.7178 28.8799 29.0178 29.2086 29.3455 29.3973 29.5263 29.5989 29.7069 29.7749 29.8640 30.0415 30.2636 30.3721 30.4519 30.5301 30.6567 30.9645 31.0982 31.2055 31.2735 31.5126 31.6013 31.6423 31.7716 31.8876 31.9390 32.0310 32.2028 32.3213 32.3463 32.6443 32.7115 32.9144 33.0700 33.1810 33.4333 33.5315 33.6831 33.7467 33.9008 34.0898 34.1561 34.3979 34.5747 34.6535 34.7995 34.9741 34.9950 35.2454 35.3991 35.5586 35.6968 35.8910 35.9336 35.9915 36.0624 36.3797 36.4451 36.4650 36.6538 36.7648 36.8832 37.0383 37.2781 37.4037 37.5615 37.6240 37.7882 37.8138 37.9736 38.2099 38.3076 38.4263 38.5410 38.6641 38.8064 38.8684 38.9995 39.1844 39.3713 39.4130 39.6041 39.7167 39.9701 40.0443 40.1228 40.3569 40.4252 40.5038 40.6501 40.7577 41.0007 41.1076 41.4218 41.4761 41.4919 41.6884 41.8384 41.8856 41.9608 42.0219 42.1233 42.2083 42.4177 42.4857 42.5294 42.7478 42.8095 42.8956 42.9882 43.1835 43.2365 43.3565 43.5149 43.5487 43.7862 43.8248 44.0620 44.1759 44.3183 44.6022 44.7079 44.8976 45.0117 45.1208 45.3381 45.4687 45.6107 45.6571 45.7640 45.9862 46.0329 46.2436 46.3002 46.3317 46.6812 46.7716 47.0576 47.1353 47.1950 47.3651 47.4422 47.6063 47.7044 47.9302 48.0881 48.2678 48.4164 48.6097 48.7137 48.8482 49.2215 49.3478 49.3967 49.5677 49.7316 49.9972 50.2794 50.3838 50.4214 50.6621 50.8575 50.9876 51.5454 51.6254 51.7499 52.1759 52.5551 52.7340 52.7907 53.0656 53.2919 53.5497 53.7411 54.1473 54.3212 54.4460 54.9884 55.0871 55.4949 55.8122 55.9247 56.0967 56.5897 56.6697 56.9430 57.1396 57.4252 57.5906 57.7665 58.0499 58.0934 58.1378 58.3432 58.5654 58.8831 59.1509 59.5164 59.7143 59.9835 60.1255 60.3475 60.5671 60.9124 61.1441 61.3697 61.5117 61.5829 61.7716 62.0742 62.5588 62.6533 62.9355 63.0847 63.1132 63.4776 63.8293 64.1700 64.5461 64.7188 64.9874 65.1248 65.3253 65.7663 66.2575 66.5592 66.6123 66.8929 67.1205 67.3202 67.5655 67.6325 67.9546 68.6693 68.6823 69.0825 69.3692 69.4275 69.6908 70.0072 70.1596 70.3119 70.7330 70.9190 71.0319 71.1556 71.3068 71.5828 71.9233 72.3886 72.5511 72.8361 72.9316 73.0303 73.1976 73.2970 73.4934 73.8647 73.9741 74.3532 74.6249 74.7584 74.8503 75.0143 75.2373 75.3866 75.6673 75.8794 76.0134 76.1423 76.2968 76.3716 76.5205 76.5778 76.8850 77.1419 77.3065 77.3713 77.6697 77.8809 77.9414 77.9986 78.1257 78.2588 78.5504 78.6018 78.7040 78.9375 79.0690 79.1344 79.2514 79.3790 79.4626 79.5894 79.6875 79.7759 79.8700 80.0225 80.4735 80.6081 80.6687 80.8557 80.8888 81.1984 81.3529 81.4266 81.5370 81.6660 81.8181 82.0254 82.0736 82.2945 82.5428 82.5651 82.6539 82.8297 82.9782 83.0281 83.1972 83.3298 83.4362 83.6100 83.6831 83.7404 84.0170 84.0981 84.3520 84.4226 84.5758 84.6845 84.8142 84.8526 85.0411 85.1433 85.2809 85.3958 85.4810 85.6234 85.6529 85.7654 85.8999 86.0340 86.0750 86.1588 86.3204 86.3366 86.5370 86.5886 86.8561 86.9736 87.0604 87.2094 87.3650 87.4296 87.5177 87.6892 87.8966 88.0411 88.2241 88.3228 88.4381 88.4937 88.7322 88.8973 88.9310 88.9552 89.1247 89.1774 89.3875 89.4986 89.6762 89.7910 89.8882 90.1801 90.3640 90.4597 90.5635 90.6496 90.7159 91.1002 91.1758 91.2617 91.3824 91.5459 91.8284 91.9136 92.0226 92.0728 92.2338 92.3177 92.4986 92.6710 92.7624 92.9285 93.0977 93.1178 93.3101 93.4193 93.4812 93.5991 93.7667 93.8352 93.9850 94.0153 94.0773 94.3025 94.3181 94.5453 94.6322 94.8093 94.8626 95.0160 95.1742 95.2853 95.4608 95.4974 95.6894 95.7552 95.8865 96.0862 96.2114 96.3363 96.6170 96.6954 96.7426 96.9624 97.0475 97.2203 97.3681 97.4004 97.4961 97.5830 97.7674 97.9383 98.0138 98.1757 98.2432 98.3954 98.6225 98.6942 98.7726 98.8432 98.9951 99.0502 99.2531 99.3453 99.4929 99.7922 99.8309 99.9624 100.1274 100.2786 100.4062 100.4668 100.6317 100.8872 101.0520 101.2609 101.4344 101.5522 101.7760 101.9315 102.0498 102.2089 102.3908 102.5853 102.6739 102.8218 103.0744 103.1791 103.3299 103.5537 103.6967 103.8235 104.0679 104.1177 104.1941 104.7435 104.9928 105.1163 105.2091 105.4035 105.5089 105.5679 105.6032 105.7272 106.0121 106.1196 106.2073 106.3544 106.5913 106.7380 106.7673 106.8032 107.1619 107.2450 107.3696 107.5172 107.5839 107.8211 108.0890 108.1710 108.1986 108.4882 108.7540 108.8506 108.9023 109.0616 109.1187 109.2998 109.3382 109.5526 109.6426 109.8193 110.0260 110.1257 110.2302 110.2995 110.3496 110.5934 110.8546 110.9872 111.1253 111.3124 111.4595 111.5916 111.8625 111.9612 112.0695 112.1849 112.2921 112.3728 112.4606 112.7849 112.9822 113.1125 113.2797 113.3345 113.5103 113.7621 113.8505 114.0322 114.3007 114.4355 114.5787 114.7863 114.8346 114.9537 114.9964 115.2689 115.4905 115.6459 115.7070 115.9356 115.9802 116.1544 116.3543 116.3994 116.4451 116.6461 117.0023 117.0083 117.1143 117.3379 117.4310 117.4357 117.6282 117.7176 117.7798 117.9115 117.9784 118.0835 118.3719 118.5583 118.6422 118.9024 119.0440 119.1184 119.2388 119.3301 119.4285 119.6470 120.0005 120.0760 120.2070 120.3509 120.4888 120.6354 120.7993 120.8971 121.0783 121.2066 121.2316 121.4744 121.6997 121.9858 122.1314 122.4525 122.9138 123.0208 123.1956 123.2613 123.6689 123.8129 124.0601 124.2678 124.6232 124.9062 125.0724 125.0878 125.5533 125.7699 125.9344 126.1590 126.2392 126.5015 126.5828 126.7005 127.0123 127.2724 127.5460 127.5972 127.8405 128.2885 128.8082 128.9526 129.0308 129.3646 129.4709 129.6496 129.7016 129.8651 130.0989 130.1900 130.3032 130.5418 130.8229 130.9795 131.0492 131.1257 131.4424 131.8722 132.0615 132.1179 132.3473 132.5905 133.1683 133.3152 133.3601 133.4470 133.6526 133.8403 134.3251 134.4533 134.5083 134.7887 134.9223 135.0337 135.3907 135.7505 136.0665 136.3268 136.4355 136.5854 136.8415 137.1094 137.6207 138.0977 138.6710 139.0106 139.1133 139.2775 139.4717 139.8646 140.0336 140.2660 140.6288 140.8753 140.9791 141.2158 141.3736 141.5778 141.6859 142.4395 142.4536 142.6133 142.7117 142.9227 143.0526 143.4791 144.1378 144.2440 144.3021 144.4380 144.6256 144.7312 144.7716 145.0547 145.1685 145.3346 145.4020 145.6144 145.8252 146.0989 146.4517 146.7481 147.1745 147.3549 147.5296 147.7459 147.9370 148.0532 148.1486 148.4813 148.6321 148.8408 149.0313 149.1333 149.3497 149.6540 149.7783 150.1253 150.3702 150.4598 150.7438 151.1009 151.2199 151.4974 151.6269 151.8993 152.0773 152.2675 152.4474 152.5559 152.6557 152.8287 153.4234 153.5877 154.0533 154.2256 154.5471 154.8539 154.9972 155.1476 155.6505 156.1177 156.4533 156.5539 156.8011 157.4591 157.7248 157.8740 157.8969 158.4393 159.0542 159.2014 159.4881 159.6061 159.9663 160.0787 160.4490 161.0420 161.3021 161.4281 161.6679 162.0120 162.4035 162.5437 163.4488 165.1753 165.4455 166.5024 168.0664 168.5155 169.2544 170.1500 171.9682 172.4953 173.6152 176.4308 178.2515 179.0034 180.3648 182.0734 184.6576 185.4812 187.0582 187.4406 188.8238 189.2921 189.4649 189.6448 192.8564 193.8203 196.6195 199.0323 201.7190 204.7972 205.3738 207.6592 618.6944 622.5425 623.3379 626.9585 631.2044 632.7215 634.8508 635.6043 636.8006 637.3348 638.9378 639.4501 639.9314 641.3341 643.1360 643.2405 644.9314 648.2325 650.8533 651.3724 651.9888 659.4935 1199.4374 1206.9736 1210.5020</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.265995 -0.373583 -0.246873 0.152575 0.013090 -0.126632 -0.332065 -0.245876 -0.218898 0.346599 -0.022329 -0.212692 -0.236195 0.039138 -0.051304 -0.345142 0.006333 0.251102 -0.128099 0.081797 -0.146374 -0.191878 -0.120464 -0.122862 -0.129798 0.098036 0.079307 0.116683 0.088983 0.087602 0.082874 0.080496 0.098238 0.090480 0.085490 0.084045 0.079426 0.084309 0.093749 0.078166 0.099361 0.114572 0.131756 0.151868 0.110122 0.094455 0.105210 0.121122 0.123502 0.122247 0.124328</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">8.2660 8.3736 8.2469 5.8474 5.9869 6.1266 6.3321 6.2459 6.2189 5.6534 6.0223 6.2127 6.2362 5.9609 6.0513 6.3451 5.9937 5.7489 6.1281 5.9182 6.1464 6.1919 6.1205 6.1229 6.1298 0.9020 0.9207 0.8833 0.9110 0.9124 0.9171 0.9195 0.9018 0.9095 0.9145 0.9160 0.9206 0.9157 0.9063 0.9218 0.9006 0.8854 0.8682 0.8481 0.8899 0.9055 0.8948 0.8789 0.8765 0.8778 0.8757</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.2660 -0.3736 -0.2469 0.1526 0.0131 -0.1266 -0.3321 -0.2459 -0.2189 0.3466 -0.0223 -0.2127 -0.2362 0.0391 -0.0513 -0.3451 0.0063 0.2511 -0.1281 0.0818 -0.1464 -0.1919 -0.1205 -0.1229 -0.1298 0.0980 0.0793 0.1167 0.0890 0.0876 0.0829 0.0805 0.0982 0.0905 0.0855 0.0840 0.0794 0.0843 0.0937 0.0782 0.0994 0.1146 0.1318 0.1519 0.1101 0.0945 0.1052 0.1211 0.1235 0.1222 0.1243</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1011 2.1284 2.3170 3.7120 3.7652 3.9171 3.9184 3.9009 3.8713 4.2731 3.7382 3.9420 3.9436 3.8889 3.6554 4.0145 3.9887 3.5856 3.8778 3.6410 4.0039 3.9788 3.9596 3.9567 3.9670 1.0218 1.0343 0.9932 1.0141 0.9999 1.0041 1.0083 1.0045 1.0150 0.9976 0.9986 1.0109 1.0007 1.0006 1.0108 0.9960 1.0098 1.0155 1.0128 1.0043 1.0141 1.0117 1.0012 1.0007 1.0021 0.9997</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1011 2.1284 2.3170 3.7120 3.7652 3.9171 3.9184 3.9009 3.8713 4.2731 3.7382 3.9420 3.9436 3.8889 3.6554 4.0145 3.9887 3.5856 3.8778 3.6410 4.0039 3.9788 3.9596 3.9567 3.9670 1.0218 1.0343 0.9932 1.0141 0.9999 1.0041 1.0083 1.0045 1.0150 0.9976 0.9986 1.0109 1.0007 1.0006 1.0108 0.9960 1.0098 1.0155 1.0128 1.0043 1.0141 1.0117 1.0012 1.0007 1.0021 0.9997</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="53">1.1676 0.8958 1.9845 1.1470 1.0764 0.8912 0.8908 0.9608 0.9388 0.9482 0.9340 0.9975 1.0391 1.0121 0.9877 0.9769 0.9852 0.9932 0.9854 0.9925 1.8575 1.0018 0.9694 0.9645 0.9820 0.9857 0.9981 0.9854 0.9868 1.0009 0.8806 0.9964 1.0276 1.2115 1.6725 1.6359 0.9680 0.9660 0.9042 0.8835 1.0291 1.0128 1.3947 1.3601 1.4483 0.9716 1.4629 0.9727 1.4398 0.9766 1.4216 0.9774 0.9744</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.025907954</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.755045161124</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-13.80721 14.22201 0.41480 -22.63863 22.01539 -0.62323 11.74706 -10.90107 0.84599</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.12968</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.87141</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
