<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="52">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.338387"
                        y3="-2.066089"
                        z3="-1.400605"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.054587"
                        y3="-3.042623"
                        z3="0.588527"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.008419"
                        y3="2.116038"
                        z3="1.033831"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.00017"
                        y3="-2.946373"
                        z3="-0.196321"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.667398"
                        y3="-1.795701"
                        z3="0.684052"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.813139"
                        y3="-2.059447"
                        z3="-0.547259"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.172436"
                        y3="-2.829086"
                        z3="-1.141039"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.793706"
                        y3="-4.348834"
                        z3="0.318982"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.497323"
                        y3="-0.566341"
                        z3="0.757243"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.410918"
                        y3="-2.459195"
                        z3="-0.365162"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.01373"
                        y3="0.66019"
                        z3="0.970223"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.913983"
                        y3="1.853886"
                        z3="1.05079"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.55383"
                        y3="0.95357"
                        z3="1.126271"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.752385"
                        y3="-2.22856"
                        z3="-1.2886"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.351308"
                        y3="-1.306928"
                        z3="-0.261281"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.884213"
                        y3="-0.002011"
                        z3="-0.133158"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.390687"
                        y3="-1.751582"
                        z3="0.546905"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.465402"
                        y3="0.845422"
                        z3="0.800277"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.966483"
                        y3="-0.892407"
                        z3="1.471775"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.511288"
                        y3="0.409617"
                        z3="1.603119"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.547701"
                        y3="2.915863"
                        z3="0.020586"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.537044"
                        y3="3.808408"
                        z3="0.353152"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.087691"
                        y3="2.903386"
                        z3="-1.259548"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.05719"
                        y3="4.687563"
                        z3="-0.605775"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.58879"
                        y3="3.781755"
                        z3="-2.211938"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.574267"
                        y3="4.674303"
                        z3="-1.894058"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.173375"
                        y3="-2.072975"
                        z3="1.612664"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.980993"
                        y3="-1.395754"
                        z3="-1.38737"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.053516"
                        y3="-3.515903"
                        z3="-1.980662"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.283594"
                        y3="-1.824469"
                        z3="-1.548896"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.102885"
                        y3="-3.08801"
                        z3="-0.631805"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.718349"
                        y3="-4.705108"
                        z3="0.776617"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.012338"
                        y3="-4.4177"
                        z3="1.07204"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.545059"
                        y3="-5.034156"
                        z3="-0.493302"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.57134"
                        y3="-0.690122"
                        z3="0.650212"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.639901"
                        y3="2.598633"
                        z3="0.299127"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.82255"
                        y3="2.347998"
                        z3="2.021114"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.960864"
                        y3="1.590713"
                        z3="0.901865"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.934611"
                        y3="0.059813"
                        z3="1.170992"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.372351"
                        y3="1.53279"
                        z3="2.034747"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.200357"
                        y3="1.56814"
                        z3="0.294366"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.133487"
                        y3="-1.98928"
                        z3="-2.281532"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.012715"
                        y3="-3.267553"
                        z3="-1.077994"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.064744"
                        y3="0.347278"
                        z3="-0.749312"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.745646"
                        y3="-2.770628"
                        z3="0.458366"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.77428"
                        y3="-1.240035"
                        z3="2.101895"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.953153"
                        y3="1.080093"
                        z3="2.328856"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.130451"
                        y3="3.812823"
                        z3="1.35637"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.887859"
                        y3="2.223697"
                        z3="-1.52216"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.731135"
                        y3="5.380225"
                        z3="-0.341992"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.006827"
                        y3="3.76762"
                        z3="-3.209934"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.192143"
                        y3="5.355202"
                        z3="-2.642567"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.3384,-2.0661,-1.4006;.0546,-3.0426,.5885;2.0084,2.116,1.0338;-3.0002,-2.9464,-.1963;-2.6674,-1.7957,.6841;-1.8131,-2.0594,-.5473;-4.1724,-2.8291,-1.141;-2.7937,-4.3488,.319;-3.4973,-.5663,.7572;-.4109,-2.4592,-.3652;-3.0137,.6602,.9702;-3.914,1.8539,1.0508;-1.5538,.9536,1.1263;1.7524,-2.2286,-1.2886;2.3513,-1.3069,-.2613;1.8842,-.002,-.1332;3.3907,-1.7516,.5469;2.4654,.8454,.8003;3.9665,-.8924,1.4718;3.5113,.4096,1.6031;1.5477,2.9159,.0206;.537,3.8084,.3532;2.0877,2.9034,-1.2595;.0572,4.6876,-.6058;1.5888,3.7818,-2.2119;.5743,4.6743,-1.8941;-2.1734,-2.073,1.6127;-1.981,-1.3958,-1.3874;-4.0535,-3.5159,-1.9807;-4.2836,-1.8245,-1.5489;-5.1029,-3.088,-.6318;-3.7183,-4.7051,.7766;-2.0123,-4.4177,1.072;-2.5451,-5.0342,-.4933;-4.5713,-.6901,.6502;-3.6399,2.5986,.2991;-3.8226,2.348,2.0211;-4.9609,1.5907,.9019;-.9346,.0598,1.171;-1.3724,1.5328,2.0347;-1.2004,1.5681,.2944;2.1335,-1.9893,-2.2815;2.0127,-3.2676,-1.078;1.0647,.3473,-.7493;3.7456,-2.7706,.4584;4.7743,-1.24,2.1019;3.9532,1.0801,2.3289;.1305,3.8128,1.3564;2.8879,2.2237,-1.5222;-.7311,5.3802,-.342;2.0068,3.7676,-3.2099;.1921,5.3552,-2.6426;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1560</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">188</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1170</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2322.2435064005 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">6.578e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.265 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">0.229 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.499 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.33838668"
                                 y3="-2.06608852"
                                 z3="-1.40060491">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.05458723"
                                 y3="-3.04262336"
                                 z3="0.5885269">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.00841915"
                                 y3="2.11603785"
                                 z3="1.03383128">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.0001702"
                                 y3="-2.94637278"
                                 z3="-0.19632124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.66739826"
                                 y3="-1.79570102"
                                 z3="0.68405181">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.81313889"
                                 y3="-2.05944681"
                                 z3="-0.5472591">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.172436"
                                 y3="-2.82908646"
                                 z3="-1.14103937">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.79370612"
                                 y3="-4.34883426"
                                 z3="0.31898225">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.49732335"
                                 y3="-0.56634102"
                                 z3="0.75724266">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.41091786"
                                 y3="-2.45919524"
                                 z3="-0.36516153">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.01373021"
                                 y3="0.66019046"
                                 z3="0.97022332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.91398295"
                                 y3="1.85388558"
                                 z3="1.05078974">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.55382972"
                                 y3="0.95357004"
                                 z3="1.12627113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.75238534"
                                 y3="-2.22856018"
                                 z3="-1.28860022">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.35130849"
                                 y3="-1.30692814"
                                 z3="-0.26128055">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.88421318"
                                 y3="-0.00201076"
                                 z3="-0.13315753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.39068723"
                                 y3="-1.75158155"
                                 z3="0.54690517">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.4654021"
                                 y3="0.84542191"
                                 z3="0.80027677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.96648341"
                                 y3="-0.89240676"
                                 z3="1.47177487">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.51128806"
                                 y3="0.4096174"
                                 z3="1.60311945">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.54770142"
                                 y3="2.91586298"
                                 z3="0.02058578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.53704385"
                                 y3="3.80840793"
                                 z3="0.35315215">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.08769096"
                                 y3="2.90338594"
                                 z3="-1.25954771">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.05718968"
                                 y3="4.68756345"
                                 z3="-0.60577548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.58879006"
                                 y3="3.78175538"
                                 z3="-2.2119378">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.57426654"
                                 y3="4.674303"
                                 z3="-1.89405821">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.17337496"
                                 y3="-2.07297473"
                                 z3="1.61266355">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.98099299"
                                 y3="-1.39575409"
                                 z3="-1.38737037">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.05351555"
                                 y3="-3.51590257"
                                 z3="-1.98066163">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.28359375"
                                 y3="-1.82446928"
                                 z3="-1.54889564">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.10288492"
                                 y3="-3.08801045"
                                 z3="-0.63180488">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.71834857"
                                 y3="-4.7051085"
                                 z3="0.77661656">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.01233788"
                                 y3="-4.41770001"
                                 z3="1.07203975">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.54505911"
                                 y3="-5.03415563"
                                 z3="-0.49330158">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.57133991"
                                 y3="-0.69012206"
                                 z3="0.65021225">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.63990136"
                                 y3="2.59863256"
                                 z3="0.29912723">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.82255019"
                                 y3="2.34799776"
                                 z3="2.02111442">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.96086412"
                                 y3="1.59071317"
                                 z3="0.90186481">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.93461098"
                                 y3="0.05981339"
                                 z3="1.17099172">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.37235129"
                                 y3="1.5327897"
                                 z3="2.03474712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.20035696"
                                 y3="1.56814043"
                                 z3="0.29436645">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.13348724"
                                 y3="-1.98928036"
                                 z3="-2.28153157">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.01271524"
                                 y3="-3.26755306"
                                 z3="-1.07799378">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.06474352"
                                 y3="0.3472781"
                                 z3="-0.74931176">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.7456457"
                                 y3="-2.77062787"
                                 z3="0.45836617">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.77428045"
                                 y3="-1.24003453"
                                 z3="2.10189539">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.95315337"
                                 y3="1.0800932"
                                 z3="2.32885607">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.13045139"
                                 y3="3.8128235"
                                 z3="1.3563697">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.8878589"
                                 y3="2.22369711"
                                 z3="-1.52215971">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.73113475"
                                 y3="5.3802252"
                                 z3="-0.34199238">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.00682699"
                                 y3="3.76761995"
                                 z3="-3.20993378">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.19214263"
                                 y3="5.35520214"
                                 z3="-2.64256725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C23H26O3">
                           <atomArray count="23 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.3384,-2.0661,-1.4006;.0546,-3.0426,.5885;2.0084,2.116,1.0338;-3.0002,-2.9464,-.1963;-2.6674,-1.7957,.6841;-1.8131,-2.0594,-.5473;-4.1724,-2.8291,-1.141;-2.7937,-4.3488,.319;-3.4973,-.5663,.7572;-.4109,-2.4592,-.3652;-3.0137,.6602,.9702;-3.914,1.8539,1.0508;-1.5538,.9536,1.1263;1.7524,-2.2286,-1.2886;2.3513,-1.3069,-.2613;1.8842,-.002,-.1332;3.3907,-1.7516,.5469;2.4654,.8454,.8003;3.9665,-.8924,1.4718;3.5113,.4096,1.6031;1.5477,2.9159,.0206;.537,3.8084,.3532;2.0877,2.9034,-1.2595;.0572,4.6876,-.6058;1.5888,3.7818,-2.2119;.5743,4.6743,-1.8941;-2.1734,-2.073,1.6127;-1.981,-1.3958,-1.3874;-4.0535,-3.5159,-1.9807;-4.2836,-1.8245,-1.5489;-5.1029,-3.088,-.6318;-3.7183,-4.7051,.7766;-2.0123,-4.4177,1.072;-2.5451,-5.0342,-.4933;-4.5713,-.6901,.6502;-3.6399,2.5986,.2991;-3.8226,2.348,2.0211;-4.9609,1.5907,.9019;-.9346,.0598,1.171;-1.3724,1.5328,2.0347;-1.2004,1.5681,.2944;2.1335,-1.9893,-2.2815;2.0127,-3.2676,-1.078;1.0647,.3473,-.7493;3.7456,-2.7706,.4584;4.7743,-1.24,2.1019;3.9532,1.0801,2.3289;.1305,3.8128,1.3564;2.8879,2.2237,-1.5222;-.7311,5.3802,-.342;2.0068,3.7676,-3.2099;.1921,5.3552,-2.6426;</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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.338387"
                        y3="-2.066089"
                        z3="-1.400605"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.054587"
                        y3="-3.042623"
                        z3="0.588527"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.008419"
                        y3="2.116038"
                        z3="1.033831"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.00017"
                        y3="-2.946373"
                        z3="-0.196321"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.667398"
                        y3="-1.795701"
                        z3="0.684052"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.813139"
                        y3="-2.059447"
                        z3="-0.547259"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.172436"
                        y3="-2.829086"
                        z3="-1.141039"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.793706"
                        y3="-4.348834"
                        z3="0.318982"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.497323"
                        y3="-0.566341"
                        z3="0.757243"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.410918"
                        y3="-2.459195"
                        z3="-0.365162"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.01373"
                        y3="0.66019"
                        z3="0.970223"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.913983"
                        y3="1.853886"
                        z3="1.05079"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.55383"
                        y3="0.95357"
                        z3="1.126271"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.752385"
                        y3="-2.22856"
                        z3="-1.2886"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.351308"
                        y3="-1.306928"
                        z3="-0.261281"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.884213"
                        y3="-0.002011"
                        z3="-0.133158"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.390687"
                        y3="-1.751582"
                        z3="0.546905"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.465402"
                        y3="0.845422"
                        z3="0.800277"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.966483"
                        y3="-0.892407"
                        z3="1.471775"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.511288"
                        y3="0.409617"
                        z3="1.603119"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.547701"
                        y3="2.915863"
                        z3="0.020586"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.537044"
                        y3="3.808408"
                        z3="0.353152"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.087691"
                        y3="2.903386"
                        z3="-1.259548"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.05719"
                        y3="4.687563"
                        z3="-0.605775"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.58879"
                        y3="3.781755"
                        z3="-2.211938"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.574267"
                        y3="4.674303"
                        z3="-1.894058"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.173375"
                        y3="-2.072975"
                        z3="1.612664"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.980993"
                        y3="-1.395754"
                        z3="-1.38737"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.053516"
                        y3="-3.515903"
                        z3="-1.980662"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.283594"
                        y3="-1.824469"
                        z3="-1.548896"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.102885"
                        y3="-3.08801"
                        z3="-0.631805"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.718349"
                        y3="-4.705108"
                        z3="0.776617"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.012338"
                        y3="-4.4177"
                        z3="1.07204"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.545059"
                        y3="-5.034156"
                        z3="-0.493302"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.57134"
                        y3="-0.690122"
                        z3="0.650212"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.639901"
                        y3="2.598633"
                        z3="0.299127"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.82255"
                        y3="2.347998"
                        z3="2.021114"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.960864"
                        y3="1.590713"
                        z3="0.901865"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.934611"
                        y3="0.059813"
                        z3="1.170992"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.372351"
                        y3="1.53279"
                        z3="2.034747"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.200357"
                        y3="1.56814"
                        z3="0.294366"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.133487"
                        y3="-1.98928"
                        z3="-2.281532"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.012715"
                        y3="-3.267553"
                        z3="-1.077994"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.064744"
                        y3="0.347278"
                        z3="-0.749312"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.745646"
                        y3="-2.770628"
                        z3="0.458366"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.77428"
                        y3="-1.240035"
                        z3="2.101895"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.953153"
                        y3="1.080093"
                        z3="2.328856"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.130451"
                        y3="3.812823"
                        z3="1.35637"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.887859"
                        y3="2.223697"
                        z3="-1.52216"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.731135"
                        y3="5.380225"
                        z3="-0.341992"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.006827"
                        y3="3.76762"
                        z3="-3.209934"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.192143"
                        y3="5.355202"
                        z3="-2.642567"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.3384,-2.0661,-1.4006;.0546,-3.0426,.5885;2.0084,2.116,1.0338;-3.0002,-2.9464,-.1963;-2.6674,-1.7957,.6841;-1.8131,-2.0594,-.5473;-4.1724,-2.8291,-1.141;-2.7937,-4.3488,.319;-3.4973,-.5663,.7572;-.4109,-2.4592,-.3652;-3.0137,.6602,.9702;-3.914,1.8539,1.0508;-1.5538,.9536,1.1263;1.7524,-2.2286,-1.2886;2.3513,-1.3069,-.2613;1.8842,-.002,-.1332;3.3907,-1.7516,.5469;2.4654,.8454,.8003;3.9665,-.8924,1.4718;3.5113,.4096,1.6031;1.5477,2.9159,.0206;.537,3.8084,.3532;2.0877,2.9034,-1.2595;.0572,4.6876,-.6058;1.5888,3.7818,-2.2119;.5743,4.6743,-1.8941;-2.1734,-2.073,1.6127;-1.981,-1.3958,-1.3874;-4.0535,-3.5159,-1.9807;-4.2836,-1.8245,-1.5489;-5.1029,-3.088,-.6318;-3.7183,-4.7051,.7766;-2.0123,-4.4177,1.072;-2.5451,-5.0342,-.4933;-4.5713,-.6901,.6502;-3.6399,2.5986,.2991;-3.8226,2.348,2.0211;-4.9609,1.5907,.9019;-.9346,.0598,1.171;-1.3724,1.5328,2.0347;-1.2004,1.5681,.2944;2.1335,-1.9893,-2.2815;2.0127,-3.2676,-1.078;1.0647,.3473,-.7493;3.7456,-2.7706,.4584;4.7743,-1.24,2.1019;3.9532,1.0801,2.3289;.1305,3.8128,1.3564;2.8879,2.2237,-1.5222;-.7311,5.3802,-.342;2.0068,3.7676,-3.2099;.1921,5.3552,-2.6426;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="3">O C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="3"
                            units="nonsi:angstrom">1.5200 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3085</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2499.5482</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1451.7183</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.5s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1117.85503003</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2322.24350640</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3440.09853643</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6134.29792088</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2694.19938445</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03004576</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2230.66339397</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1112.80836394</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00453507</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">93.999732837593</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">93.999732837593</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">187.999465675186</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.231814288200</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1170">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1170">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1170"
                            units="nonsi:electronvolt">-524.7265 -524.6357 -523.1022 -283.3783 -281.5907 -281.5512 -281.2234 -280.2745 -280.1828 -279.9289 -279.8925 -279.8300 -279.8061 -279.7889 -279.7724 -279.7503 -279.7452 -279.7034 -279.6982 -279.6416 -279.6049 -279.2299 -279.1593 -279.1323 -279.1189 -279.1152 -33.6412 -32.9043 -31.0972 -27.3522 -26.9839 -26.5717 -25.1470 -24.6776 -23.9978 -23.6479 -23.3453 -23.0826 -22.6940 -21.9272 -21.7662 -21.6836 -20.6061 -20.3342 -19.7689 -19.3234 -18.8361 -18.2613 -17.8798 -17.7942 -17.1268 -16.7015 -16.5110 -16.2904 -16.0573 -15.8528 -15.7538 -15.6878 -15.3345 -15.2101 -14.7918 -14.6988 -14.6240 -14.4279 -14.3167 -14.2444 -13.9458 -13.9232 -13.7612 -13.5790 -13.4516 -13.1261 -12.9743 -12.8476 -12.8315 -12.7203 -12.5611 -12.4850 -12.3839 -12.2955 -12.1321 -12.0136 -11.7770 -11.6915 -11.4994 -11.1564 -10.6737 -10.3884 -10.0144 -9.5551 -9.3838 -9.2307 -8.6651 -8.3811 1.3047 1.5456 1.7308 1.9381 2.1570 2.8462 3.1490 3.6468 3.7925 3.9043 4.1149 4.2354 4.3791 4.5347 4.6202 4.7346 4.8379 4.8980 5.0221 5.1056 5.1418 5.2248 5.2935 5.4353 5.5728 5.6724 5.7765 5.8214 6.0882 6.1580 6.1695 6.2685 6.3487 6.5577 6.6570 6.7299 6.8923 6.9272 6.9648 7.0822 7.1706 7.2570 7.3267 7.4517 7.5840 7.7273 7.8348 7.8822 8.0209 8.0617 8.1070 8.2376 8.3012 8.4301 8.5068 8.6287 8.6664 8.9943 9.0277 9.1413 9.2222 9.2871 9.4773 9.5712 9.6847 9.7650 10.0097 10.1882 10.2206 10.3492 10.5000 10.5441 10.6483 10.7409 10.8797 10.9189 11.0095 11.0882 11.1500 11.2955 11.4197 11.5733 11.6793 11.7680 11.8984 11.9890 12.0860 12.2185 12.2212 12.2779 12.4183 12.4642 12.5815 12.6317 12.7674 12.8382 12.9450 13.1211 13.1828 13.2990 13.3969 13.4657 13.6155 13.6989 13.7205 13.8390 13.9150 14.0152 14.1215 14.1352 14.2083 14.3909 14.4639 14.4739 14.6222 14.6765 14.7962 14.8694 14.9262 15.0934 15.1226 15.1574 15.2702 15.3730 15.4535 15.5149 15.5891 15.6961 15.7546 15.8981 15.9160 15.9896 16.0566 16.2698 16.3465 16.4539 16.4922 16.5581 16.6269 16.7093 16.8815 16.9449 17.0853 17.2479 17.3071 17.4605 17.5297 17.5677 17.8486 17.9633 18.2557 18.3615 18.4245 18.5361 18.6681 18.7716 18.8855 19.2096 19.4208 19.5785 19.6267 19.7916 19.8552 19.8938 20.1969 20.3661 20.4497 20.5277 20.6458 20.7580 20.8532 21.0510 21.1059 21.2377 21.4263 21.4982 21.6013 21.7174 21.7975 21.8861 22.0515 22.1085 22.3103 22.3643 22.5354 22.7726 22.9340 22.9847 23.2279 23.3079 23.4554 23.5176 23.7556 23.7989 23.9050 23.9140 24.4208 24.4649 24.7334 24.8455 24.8696 25.0371 25.1886 25.5166 25.6769 25.7830 25.8260 26.0703 26.2538 26.3302 26.4678 26.5674 26.6464 26.8790 26.9804 26.9901 27.2888 27.5658 27.6544 27.8106 27.9633 28.1335 28.2416 28.3807 28.4079 28.5397 28.7698 28.8887 28.9164 29.1296 29.1802 29.2854 29.4733 29.5566 29.5842 29.8320 29.8841 29.8998 30.1044 30.1351 30.2652 30.3759 30.4866 30.6017 30.8088 30.8411 30.9620 31.0453 31.2999 31.5781 31.6370 31.7658 31.8280 31.9971 32.0151 32.2592 32.3343 32.3886 32.6023 32.7072 32.8811 33.0007 33.1847 33.2074 33.3635 33.4950 33.6609 33.7959 33.9798 34.0524 34.1953 34.3569 34.4078 34.4315 34.7622 34.9097 35.0062 35.1733 35.4165 35.5478 35.6152 35.8283 36.0563 36.0813 36.0932 36.2388 36.3643 36.4304 36.5515 36.6688 36.8449 36.9586 37.1638 37.2564 37.3760 37.5144 37.5991 37.9065 38.0106 38.0675 38.3130 38.3411 38.3691 38.4380 38.6295 38.7655 38.8638 38.9947 39.0904 39.2027 39.3574 39.4648 39.5594 39.7711 39.8388 39.9166 40.1219 40.2603 40.4333 40.5618 40.7313 40.8437 40.9457 41.1102 41.2306 41.2517 41.3713 41.6087 41.8069 41.8885 41.9973 42.1156 42.3000 42.3076 42.6440 42.7345 42.8606 43.0527 43.0797 43.2322 43.3122 43.3758 43.4945 43.5466 43.7428 43.8121 43.8694 44.0898 44.1807 44.1920 44.4512 44.5224 44.5456 44.6681 44.8016 44.9780 45.1304 45.2905 45.4976 45.5337 45.6702 45.7535 45.8551 45.9995 46.2141 46.2964 46.4376 46.7283 46.8016 46.8349 46.9093 47.0318 47.2422 47.3477 47.4358 47.6196 47.8574 47.9750 48.0386 48.2025 48.4010 48.4980 48.7107 48.8151 48.9575 49.1146 49.2094 49.5101 49.5787 49.9482 50.1881 50.2620 50.4029 50.6146 50.8619 51.2047 51.2879 51.4726 51.7580 51.9381 52.1832 52.4708 52.5378 52.8282 53.0113 53.1447 53.3317 53.5459 53.8323 54.0177 54.2317 54.7507 55.1569 55.2638 55.4936 55.6957 55.8853 56.1638 56.2354 56.3678 56.4070 56.9015 57.0247 57.2673 57.3395 57.7799 57.9980 58.0238 58.1305 58.4633 58.6927 58.9925 59.0401 59.2424 59.5827 59.8150 59.9164 60.2218 60.6201 60.8611 61.0512 61.2983 61.4637 62.0962 62.3028 62.5614 62.6166 62.8084 63.0872 63.4228 63.6205 64.1070 64.1660 64.3167 64.5649 64.6698 64.9460 65.0954 65.4847 65.6145 65.7424 65.8694 66.2731 66.6464 66.8587 67.0713 67.2630 67.5096 67.6574 68.0330 68.0957 68.2635 68.5288 68.7279 69.0544 69.1791 69.5923 69.8855 70.1829 70.4777 70.4944 71.0572 71.2385 71.6355 71.7840 71.8758 72.1469 72.2806 72.5259 72.6208 73.1429 73.2958 73.4217 73.5520 73.8926 74.1971 74.3076 74.4897 74.5660 74.6841 75.0333 75.2021 75.3744 75.6068 75.7546 75.8109 76.0968 76.3257 76.6011 76.7590 76.8745 77.0372 77.1962 77.3096 77.3861 77.7575 77.8318 77.9418 78.0235 78.3537 78.4984 78.5867 78.8473 78.9741 79.0766 79.1478 79.2418 79.3720 79.5423 79.5667 79.6849 79.7350 79.9201 80.0666 80.0947 80.3042 80.3753 80.4906 80.8342 81.0819 81.1204 81.3222 81.3754 81.4773 81.6010 81.6952 81.9048 82.0147 82.1543 82.2803 82.3971 82.5018 82.6259 82.7984 82.8775 82.9443 83.1233 83.3889 83.5244 83.5507 83.6409 83.8860 83.9174 84.0521 84.1735 84.2428 84.5538 84.6055 84.6984 84.8502 84.9191 85.0629 85.2373 85.2639 85.4254 85.5006 85.6924 85.7222 85.8824 85.9168 86.0399 86.1273 86.1819 86.3122 86.4108 86.5692 86.6426 86.7972 86.8426 87.0775 87.1332 87.2126 87.3710 87.5863 87.5997 87.8002 87.8707 88.0369 88.2372 88.2713 88.3900 88.7324 88.8180 88.8754 88.9943 89.1284 89.1794 89.3055 89.4735 89.5037 89.6061 89.6810 89.8396 89.9404 90.0855 90.4358 90.4925 90.6399 90.7794 90.8267 91.0348 91.3145 91.4817 91.6510 91.6961 91.9136 91.9964 92.0905 92.2688 92.3755 92.4624 92.6450 92.7251 92.8730 92.9370 92.9757 93.1083 93.2326 93.2504 93.4600 93.4974 93.6290 93.7647 93.8348 93.9727 94.0690 94.1809 94.4328 94.4841 94.6471 94.8085 94.9036 95.0419 95.0929 95.2291 95.3133 95.5128 95.5534 95.7399 95.9125 96.0135 96.1745 96.2629 96.4507 96.4747 96.8145 96.9342 96.9858 97.0975 97.2319 97.2513 97.3665 97.4379 97.5978 97.6512 97.7905 97.8763 98.0386 98.1956 98.2603 98.5108 98.7363 98.9007 99.0773 99.1211 99.2756 99.3125 99.4140 99.5190 99.6414 99.8251 100.0077 100.0913 100.2081 100.3824 100.4929 100.7171 100.7559 101.1476 101.3213 101.4527 101.5233 101.6032 101.9490 102.1620 102.2992 102.3803 102.4432 102.5245 102.6825 102.8329 103.0909 103.3923 103.4067 103.6688 103.8353 104.1498 104.3686 104.4870 104.6928 104.7315 104.8705 104.9283 105.3533 105.5289 105.5765 105.7165 105.7827 105.9036 105.9520 106.1096 106.1602 106.3456 106.5317 106.6833 106.7388 106.9055 107.0714 107.1588 107.2714 107.4838 107.6401 107.7168 107.7808 108.0163 108.1578 108.4289 108.5062 108.5813 108.7945 108.9044 109.0612 109.2587 109.4287 109.5295 109.6528 109.6675 109.9548 110.0596 110.0962 110.3663 110.5859 110.6645 110.8234 111.0594 111.1902 111.2963 111.5125 111.5932 111.8643 111.9047 112.0148 112.1177 112.1958 112.4400 112.6242 112.7468 113.0727 113.3090 113.3999 113.5824 113.6962 113.8119 113.8904 114.0729 114.3783 114.5513 114.6361 114.8132 114.8793 115.0575 115.2444 115.3156 115.4381 115.4874 115.5522 115.7858 115.9524 116.1379 116.2512 116.3686 116.5208 116.6246 116.8416 116.9450 117.0207 117.1563 117.2166 117.3241 117.4701 117.5558 117.7677 117.8759 117.9509 118.1649 118.2326 118.3063 118.4158 118.4799 118.5950 118.7504 118.8715 119.0114 119.0612 119.1825 119.3683 119.4955 119.5784 119.7006 120.0400 120.2532 120.2755 120.4026 120.5049 120.7481 120.8802 120.9738 121.1603 121.3045 121.5401 121.9614 122.0215 122.3668 122.4641 122.5935 122.6877 122.8683 122.9988 123.0893 123.4592 123.8350 124.0422 124.3082 124.4797 124.8266 125.1750 125.2468 125.3541 125.7555 125.9001 126.2107 126.3936 126.5719 126.6598 126.8244 127.1618 127.8849 128.0099 128.4255 128.7254 128.8189 129.2027 129.3408 129.3616 129.4084 129.5817 129.6706 129.9448 129.9842 130.1704 130.4165 130.5966 130.6260 130.7589 130.8398 131.2056 131.3479 131.4965 131.5807 131.6573 131.8692 132.0139 132.2386 132.4852 132.5701 132.7678 133.1732 133.2481 133.3745 133.6439 134.0179 134.2506 134.3660 134.8748 135.0941 135.1933 135.2858 135.4690 135.7968 135.8707 136.0046 136.5523 136.8078 137.0640 137.3120 137.5376 138.1940 138.3350 138.4351 138.5936 138.8635 139.1054 139.2953 139.6205 139.8317 140.1705 140.4966 140.9955 141.2049 141.5038 141.5958 141.8424 141.8740 142.5190 142.9559 143.0367 143.2466 143.6256 143.9551 144.3276 144.3807 144.4806 144.5865 144.6518 145.0493 145.2037 145.4136 145.4998 145.6832 145.8266 146.0080 146.3776 146.5250 146.7590 146.9084 147.0799 147.3830 147.5850 147.8361 148.0011 148.2192 148.2779 148.4805 148.6085 148.9035 149.0886 149.1623 149.7084 149.8022 149.9529 150.1045 150.2162 150.5165 150.5822 151.0546 151.2542 151.3509 151.4761 151.8083 151.9246 152.1028 152.5718 152.6786 153.0616 153.1791 153.4082 153.7949 153.9616 154.4697 154.5857 154.9729 155.0341 155.2647 155.8099 156.2068 156.4245 156.6841 156.9646 157.1827 157.2841 157.8133 157.9310 157.9694 158.6431 159.1868 159.3512 159.4685 159.7719 159.9048 160.4874 160.5237 160.7873 161.2919 161.7517 162.2982 162.4496 163.3532 164.2421 165.2303 166.2215 167.0059 168.6878 170.0396 171.1335 172.1708 172.8350 173.0866 174.5972 176.4238 177.9768 178.8465 179.7448 180.7753 182.1027 185.9336 186.3419 187.4126 187.7364 188.9325 189.3253 192.1578 192.2250 193.5551 195.1777 196.0996 199.2198 202.6308 204.6944 206.9856 207.4274 619.7091 619.7825 621.6832 626.0148 631.0871 631.8092 632.0737 634.2810 634.4713 635.3114 636.4497 636.6508 637.1566 639.6324 640.5183 642.7157 643.4074 645.4905 648.1136 650.9772 652.5820 657.2571 658.2158 1201.6024 1209.8069 1216.4849</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="52">-0.297931 -0.498701 -0.344120 0.162069 -0.012796 -0.090302 -0.288336 -0.280983 -0.303184 0.385099 0.010244 -0.232697 -0.267842 0.105766 0.029883 -0.290370 -0.231259 0.353201 -0.106021 -0.281525 0.333816 -0.299051 -0.216910 -0.105972 -0.142641 -0.197253 0.103243 0.092630 0.098315 0.094121 0.099592 0.095604 0.090606 0.099998 0.124511 0.093287 0.096725 0.091376 0.084022 0.106492 0.101322 0.122935 0.115559 0.147135 0.144737 0.161173 0.148228 0.153022 0.158197 0.161071 0.162754 0.161165</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="52">8.2979 8.4987 8.3441 5.8379 6.0128 6.0903 6.2883 6.2810 6.3032 5.6149 5.9898 6.2327 6.2678 5.8942 5.9701 6.2904 6.2313 5.6468 6.1060 6.2815 5.6662 6.2991 6.2169 6.1060 6.1426 6.1973 0.8968 0.9074 0.9017 0.9059 0.9004 0.9044 0.9094 0.9000 0.8755 0.9067 0.9033 0.9086 0.9160 0.8935 0.8987 0.8771 0.8844 0.8529 0.8553 0.8388 0.8518 0.8470 0.8418 0.8389 0.8372 0.8388</array>
                     <array dataType="xsd:double" dictRef="o:za" size="52">8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="52">-0.2979 -0.4987 -0.3441 0.1621 -0.0128 -0.0903 -0.2883 -0.2810 -0.3032 0.3851 0.0102 -0.2327 -0.2678 0.1058 0.0299 -0.2904 -0.2313 0.3532 -0.1060 -0.2815 0.3338 -0.2991 -0.2169 -0.1060 -0.1426 -0.1973 0.1032 0.0926 0.0983 0.0941 0.0996 0.0956 0.0906 0.1000 0.1245 0.0933 0.0967 0.0914 0.0840 0.1065 0.1013 0.1229 0.1156 0.1471 0.1447 0.1612 0.1482 0.1530 0.1582 0.1611 0.1628 0.1612</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">2.1049 1.9960 2.0459 3.6941 3.8070 3.7910 3.9099 3.8881 3.9006 4.1384 3.6981 3.9279 3.9493 3.7894 3.6562 3.9351 3.9748 3.5950 3.8752 4.0409 3.6082 3.9718 3.9131 3.8592 3.8834 3.9126 1.0255 1.0331 1.0028 1.0012 0.9997 1.0006 1.0189 0.9990 1.0025 0.9972 0.9964 1.0061 1.0121 0.9998 0.9955 0.9923 1.0095 1.0093 1.0020 0.9875 1.0067 1.0043 0.9971 0.9881 0.9887 0.9895</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">2.1049 1.9960 2.0459 3.6941 3.8070 3.7910 3.9099 3.8881 3.9006 4.1384 3.6981 3.9279 3.9493 3.7894 3.6562 3.9351 3.9748 3.5950 3.8752 4.0409 3.6082 3.9718 3.9131 3.8592 3.8834 3.9126 1.0255 1.0331 1.0028 1.0012 0.9997 1.0006 1.0189 0.9990 1.0025 0.9972 0.9964 1.0061 1.0121 0.9998 0.9955 0.9923 1.0095 1.0093 1.0020 0.9875 1.0067 1.0043 0.9971 0.9881 0.9887 0.9895</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="52">-0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="54">1.1541 0.8666 1.8470 0.9189 0.9377 0.9553 0.8664 0.9225 0.9393 0.8760 0.9609 1.0088 1.0142 1.0222 0.9904 0.9930 0.9969 0.9898 0.9886 0.9953 1.8557 0.9985 0.9609 0.9637 0.9810 0.9826 0.9993 0.9959 0.9812 0.9762 0.9222 0.9655 1.0161 1.3572 1.3942 1.3412 0.9687 1.4211 0.9897 1.3811 1.4360 0.9826 0.9862 1.3335 1.3455 1.4244 0.9947 1.4157 0.9748 1.4020 0.9809 1.4166 0.9763 0.9834</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="54">0 9 0 13 1 9 2 17 2 20 3 4 3 5 3 6 3 7 4 5 4 8 4 26 5 9 5 27 6 28 6 29 6 30 7 31 7 32 7 33 8 10 8 34 10 11 10 12 11 35 11 36 11 37 12 38 12 39 12 40 13 14 13 41 13 42 14 15 14 16 15 17 15 43 16 18 16 44 17 19 18 19 18 45 19 46 20 21 20 22 21 23 21 47 22 24 22 48 23 25 23 49 24 25 24 50 25 51</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.027667819</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1117.882697849202</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-22.70821 22.34660 -0.36161 -4.08567 4.64191 0.55624 -0.76012 -0.51385 -1.27397</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.43637</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.65096</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
