<?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="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s5p3d1f 5s3p2d1f 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">Cl O O N N 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="52">1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.093226"
                        y3="-3.840937"
                        z3="0.192858"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.793672"
                        y3="2.519634"
                        z3="-0.77058"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.247114"
                        y3="0.495638"
                        z3="2.812316"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.845874"
                        y3="1.118975"
                        z3="0.721161"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.840654"
                        y3="-2.784161"
                        z3="-1.828033"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.947262"
                        y3="0.73173"
                        z3="-0.250014"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.442239"
                        y3="0.613003"
                        z3="-0.0429"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.674705"
                        y3="-0.048237"
                        z3="0.851801"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.425413"
                        y3="2.181829"
                        z3="-0.209285"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.314921"
                        y3="0.14313"
                        z3="-1.617493"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.552881"
                        y3="1.590468"
                        z3="-0.621314"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.264607"
                        y3="0.888407"
                        z3="0.943524"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.616794"
                        y3="1.715828"
                        z3="0.16297"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.832213"
                        y3="-0.644426"
                        z3="-0.069171"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.419029"
                        y3="2.79567"
                        z3="-0.943769"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.06406"
                        y3="2.117172"
                        z3="0.557306"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.647406"
                        y3="0.317923"
                        z3="0.30767"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.192934"
                        y3="0.15706"
                        z3="0.504986"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.246815"
                        y3="1.573766"
                        z3="0.333362"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.466625"
                        y3="-0.792663"
                        z3="0.094607"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.939947"
                        y3="0.830531"
                        z3="1.666995"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.490083"
                        y3="0.944312"
                        z3="1.344995"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.487762"
                        y3="-0.889299"
                        z3="-0.289168"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.354455"
                        y3="-1.801144"
                        z3="0.299672"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.293314"
                        y3="-0.970053"
                        z3="-1.668069"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.997147"
                        y3="-2.706434"
                        z3="-0.529326"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.990728"
                        y3="-1.92144"
                        z3="-2.384432"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.755763"
                        y3="0.020024"
                        z3="0.71214"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.410837"
                        y3="-1.106764"
                        z3="0.848623"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.44155"
                        y3="0.351695"
                        z3="1.840496"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.963322"
                        y3="2.78949"
                        z3="-0.989433"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.504535"
                        y3="2.215933"
                        z3="-0.367544"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.223305"
                        y3="2.656429"
                        z3="0.752666"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.391083"
                        y3="0.220377"
                        z3="-1.785314"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.812784"
                        y3="0.677923"
                        z3="-2.425746"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.046473"
                        y3="-0.911112"
                        z3="-1.697643"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.508429"
                        y3="1.880578"
                        z3="-0.708826"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.744091"
                        y3="0.788111"
                        z3="-1.341398"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.579233"
                        y3="0.02916"
                        z3="0.341488"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.449552"
                        y3="0.646703"
                        z3="1.986847"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.02917"
                        y3="2.715068"
                        z3="0.181648"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.430802"
                        y3="-1.533744"
                        z3="-0.22326"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.269984"
                        y3="3.077193"
                        z3="-1.987212"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.114582"
                        y3="3.645808"
                        z3="-0.318109"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.8495"
                        y3="2.934792"
                        z3="1.258824"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.129382"
                        y3="1.892053"
                        z3="0.621283"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.639125"
                        y3="2.460414"
                        z3="0.464707"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.039052"
                        y3="-1.78741"
                        z3="0.069702"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.042239"
                        y3="1.668778"
                        z3="1.952131"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.516544"
                        y3="-1.820878"
                        z3="1.368267"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.374899"
                        y3="-0.291741"
                        z3="-2.180703"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.868097"
                        y3="-1.995411"
                        z3="-3.457632"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
               </bondArray>
               <formula concise="C22H25ClN2O2">
                  <atomArray count="22 25 1 2 2" elementType="C H Cl N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">359.7005999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H25ClN2O2/c1-22(2,3)18-6-4-16(5-7-18)19(17-8-9-24-20(23)14-17)15-21(26)25-10-12-27-13-11-25/h4-9,14-15H,10-13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,19,20,13,14,25,27,11,12,15,16,24,22,17,23,7,18,26,21,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1/rA:52nClOO1NN2CC3CCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s4;s4;s7;s7;s2s11;s2s12;;s17;s13s17;s14s17;s3s4;s18s21;s18;s23;s23;s1s5s24;s5s25;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s19;s20;s22;s24;s25;s27;/rC:-3.0932,-3.8409,.1929;-4.7937,2.5196,-.7706;-2.2471,.4956,2.8123;-2.8459,1.119,.7212;-1.8407,-2.7842,-1.828;5.9473,.7317,-.25;4.4422,.613,-.0429;6.6747,-.0482,.8518;6.4254,2.1818,-.2093;6.3149,.1431,-1.6175;-2.5529,1.5905,-.6213;-4.2646,.8884,.9435;3.6168,1.7158,.163;3.8322,-.6444,-.0692;-3.419,2.7957,-.9438;-5.0641,2.1172,.5573;1.6474,.3179,.3077;.1929,.1571,.505;2.2468,1.5738,.3334;2.4666,-.7927,.0946;-1.9399,.8305,1.667;-.4901,.9443,1.345;-.4878,-.8893,-.2892;-1.3545,-1.8011,.2997;-.2933,-.9701,-1.6681;-1.9971,-2.7064,-.5293;-.9907,-1.9214,-2.3844;7.7558,.02,.7121;6.4108,-1.1068,.8486;6.4416,.3517,1.8405;5.9633,2.7895,-.9894;7.5045,2.2159,-.3675;6.2233,2.6564,.7527;7.3911,.2204,-1.7853;5.8128,.6779,-2.4257;6.0465,-.9111,-1.6976;-1.5084,1.8806,-.7088;-2.7441,.7881,-1.3414;-4.5792,.0292,.3415;-4.4496,.6467,1.9868;4.0292,2.7151,.1816;4.4308,-1.5337,-.2233;-3.27,3.0772,-1.9872;-3.1146,3.6458,-.3181;-4.8495,2.9348,1.2588;-6.1294,1.8921,.6213;1.6391,2.4604,.4647;2.0391,-1.7874,.0697;.0422,1.6688,1.9521;-1.5165,-1.8209,1.3683;.3749,-.2917,-2.1807;-.8681,-1.9954,-3.4576;</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">1600</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">204</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1198</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2585.4467990810 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">5.681e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.500 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">0.243 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.09322571"
                                 y3="-3.84093656"
                                 z3="0.19285809">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.79367245"
                                 y3="2.51963369"
                                 z3="-0.77058008">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.24711352"
                                 y3="0.49563829"
                                 z3="2.81231603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.84587353"
                                 y3="1.11897452"
                                 z3="0.72116059">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.84065359"
                                 y3="-2.78416121"
                                 z3="-1.82803282">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.9472624"
                                 y3="0.73173049"
                                 z3="-0.25001444">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.44223886"
                                 y3="0.61300321"
                                 z3="-0.04289973">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.67470459"
                                 y3="-0.04823663"
                                 z3="0.8518014">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.42541279"
                                 y3="2.18182915"
                                 z3="-0.20928516">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.31492147"
                                 y3="0.14313031"
                                 z3="-1.61749272">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.5528807"
                                 y3="1.59046783"
                                 z3="-0.62131364">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.26460701"
                                 y3="0.88840726"
                                 z3="0.94352423">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.61679399"
                                 y3="1.71582777"
                                 z3="0.16297002">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.83221262"
                                 y3="-0.64442567"
                                 z3="-0.06917108">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.41902915"
                                 y3="2.79566997"
                                 z3="-0.94376944">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.06405979"
                                 y3="2.11717236"
                                 z3="0.55730611">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.64740554"
                                 y3="0.31792324"
                                 z3="0.3076705">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.19293419"
                                 y3="0.15705963"
                                 z3="0.50498612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.24681477"
                                 y3="1.57376566"
                                 z3="0.33336221">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.46662477"
                                 y3="-0.79266304"
                                 z3="0.09460716">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.93994662"
                                 y3="0.83053053"
                                 z3="1.66699462">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.49008303"
                                 y3="0.9443118"
                                 z3="1.34499489">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.48776222"
                                 y3="-0.88929941"
                                 z3="-0.28916843">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.35445475"
                                 y3="-1.80114415"
                                 z3="0.29967226">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.29331418"
                                 y3="-0.97005316"
                                 z3="-1.66806881">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.9971465"
                                 y3="-2.70643414"
                                 z3="-0.52932626">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.99072764"
                                 y3="-1.92144037"
                                 z3="-2.3844322">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.75576254"
                                 y3="0.02002366"
                                 z3="0.71214033">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.41083677"
                                 y3="-1.10676367"
                                 z3="0.84862322">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.44155022"
                                 y3="0.35169467"
                                 z3="1.8404957">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.96332222"
                                 y3="2.7894902"
                                 z3="-0.98943265">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.50453529"
                                 y3="2.21593254"
                                 z3="-0.3675443">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.22330519"
                                 y3="2.6564295"
                                 z3="0.75266552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.39108313"
                                 y3="0.22037698"
                                 z3="-1.78531414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.81278378"
                                 y3="0.67792304"
                                 z3="-2.42574551">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.046473"
                                 y3="-0.91111211"
                                 z3="-1.69764346">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.50842855"
                                 y3="1.88057787"
                                 z3="-0.70882589">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.74409124"
                                 y3="0.78811098"
                                 z3="-1.34139788">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.57923266"
                                 y3="0.02916029"
                                 z3="0.34148765">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.4495522"
                                 y3="0.64670336"
                                 z3="1.98684708">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.02916964"
                                 y3="2.71506767"
                                 z3="0.18164803">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.43080248"
                                 y3="-1.53374395"
                                 z3="-0.22325974">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.26998399"
                                 y3="3.07719253"
                                 z3="-1.98721202">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.11458175"
                                 y3="3.64580834"
                                 z3="-0.31810863">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.84950035"
                                 y3="2.93479244"
                                 z3="1.25882448">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.12938188"
                                 y3="1.8920534"
                                 z3="0.62128349">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.63912453"
                                 y3="2.46041399"
                                 z3="0.46470677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.03905175"
                                 y3="-1.78741021"
                                 z3="0.06970247">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.04223915"
                                 y3="1.66877841"
                                 z3="1.95213127">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.51654411"
                                 y3="-1.82087796"
                                 z3="1.36826695">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.37489861"
                                 y3="-0.29174136"
                                 z3="-2.1807029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.86809701"
                                 y3="-1.99541131"
                                 z3="-3.45763158">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H25ClN2O2">
                           <atomArray count="22 25 1 2 2" elementType="C H Cl N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">359.7005999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H25ClN2O2/c1-22(2,3)18-6-4-16(5-7-18)19(17-8-9-24-20(23)14-17)15-21(26)25-10-12-27-13-11-25/h4-9,14-15H,10-13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,19,20,13,14,25,27,11,12,15,16,24,22,17,23,7,18,26,21,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1/rA:52nClOO1NN2CC3CCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s4;s4;s7;s7;s2s11;s2s12;;s17;s13s17;s14s17;s3s4;s18s21;s18;s23;s23;s1s5s24;s5s25;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s19;s20;s22;s24;s25;s27;/rC:-3.0932,-3.8409,.1929;-4.7937,2.5196,-.7706;-2.2471,.4956,2.8123;-2.8459,1.119,.7212;-1.8407,-2.7842,-1.828;5.9473,.7317,-.25;4.4422,.613,-.0429;6.6747,-.0482,.8518;6.4254,2.1818,-.2093;6.3149,.1431,-1.6175;-2.5529,1.5905,-.6213;-4.2646,.8884,.9435;3.6168,1.7158,.163;3.8322,-.6444,-.0692;-3.419,2.7957,-.9438;-5.0641,2.1172,.5573;1.6474,.3179,.3077;.1929,.1571,.505;2.2468,1.5738,.3334;2.4666,-.7927,.0946;-1.9399,.8305,1.667;-.4901,.9443,1.345;-.4878,-.8893,-.2892;-1.3545,-1.8011,.2997;-.2933,-.9701,-1.6681;-1.9971,-2.7064,-.5293;-.9907,-1.9214,-2.3844;7.7558,.02,.7121;6.4108,-1.1068,.8486;6.4416,.3517,1.8405;5.9633,2.7895,-.9894;7.5045,2.2159,-.3675;6.2233,2.6564,.7527;7.3911,.2204,-1.7853;5.8128,.6779,-2.4257;6.0465,-.9111,-1.6976;-1.5084,1.8806,-.7088;-2.7441,.7881,-1.3414;-4.5792,.0292,.3415;-4.4496,.6467,1.9868;4.0292,2.7151,.1816;4.4308,-1.5337,-.2233;-3.27,3.0772,-1.9872;-3.1146,3.6458,-.3181;-4.8495,2.9348,1.2588;-6.1294,1.8921,.6213;1.6391,2.4604,.4647;2.0391,-1.7874,.0697;.0422,1.6688,1.9521;-1.5165,-1.8209,1.3683;.3749,-.2917,-2.1807;-.8681,-1.9954,-3.4576;</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="Cl"
                        id="a1"
                        x3="-3.093226"
                        y3="-3.840937"
                        z3="0.192858"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.793672"
                        y3="2.519634"
                        z3="-0.77058"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.247114"
                        y3="0.495638"
                        z3="2.812316"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.845874"
                        y3="1.118975"
                        z3="0.721161"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.840654"
                        y3="-2.784161"
                        z3="-1.828033"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.947262"
                        y3="0.73173"
                        z3="-0.250014"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.442239"
                        y3="0.613003"
                        z3="-0.0429"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.674705"
                        y3="-0.048237"
                        z3="0.851801"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.425413"
                        y3="2.181829"
                        z3="-0.209285"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.314921"
                        y3="0.14313"
                        z3="-1.617493"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.552881"
                        y3="1.590468"
                        z3="-0.621314"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.264607"
                        y3="0.888407"
                        z3="0.943524"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.616794"
                        y3="1.715828"
                        z3="0.16297"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.832213"
                        y3="-0.644426"
                        z3="-0.069171"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.419029"
                        y3="2.79567"
                        z3="-0.943769"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.06406"
                        y3="2.117172"
                        z3="0.557306"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.647406"
                        y3="0.317923"
                        z3="0.30767"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.192934"
                        y3="0.15706"
                        z3="0.504986"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.246815"
                        y3="1.573766"
                        z3="0.333362"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.466625"
                        y3="-0.792663"
                        z3="0.094607"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.939947"
                        y3="0.830531"
                        z3="1.666995"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.490083"
                        y3="0.944312"
                        z3="1.344995"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.487762"
                        y3="-0.889299"
                        z3="-0.289168"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.354455"
                        y3="-1.801144"
                        z3="0.299672"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.293314"
                        y3="-0.970053"
                        z3="-1.668069"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.997147"
                        y3="-2.706434"
                        z3="-0.529326"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.990728"
                        y3="-1.92144"
                        z3="-2.384432"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.755763"
                        y3="0.020024"
                        z3="0.71214"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.410837"
                        y3="-1.106764"
                        z3="0.848623"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.44155"
                        y3="0.351695"
                        z3="1.840496"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.963322"
                        y3="2.78949"
                        z3="-0.989433"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.504535"
                        y3="2.215933"
                        z3="-0.367544"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.223305"
                        y3="2.656429"
                        z3="0.752666"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.391083"
                        y3="0.220377"
                        z3="-1.785314"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.812784"
                        y3="0.677923"
                        z3="-2.425746"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.046473"
                        y3="-0.911112"
                        z3="-1.697643"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.508429"
                        y3="1.880578"
                        z3="-0.708826"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.744091"
                        y3="0.788111"
                        z3="-1.341398"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.579233"
                        y3="0.02916"
                        z3="0.341488"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.449552"
                        y3="0.646703"
                        z3="1.986847"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.02917"
                        y3="2.715068"
                        z3="0.181648"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.430802"
                        y3="-1.533744"
                        z3="-0.22326"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.269984"
                        y3="3.077193"
                        z3="-1.987212"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.114582"
                        y3="3.645808"
                        z3="-0.318109"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.8495"
                        y3="2.934792"
                        z3="1.258824"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.129382"
                        y3="1.892053"
                        z3="0.621283"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.639125"
                        y3="2.460414"
                        z3="0.464707"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.039052"
                        y3="-1.78741"
                        z3="0.069702"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.042239"
                        y3="1.668778"
                        z3="1.952131"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.516544"
                        y3="-1.820878"
                        z3="1.368267"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.374899"
                        y3="-0.291741"
                        z3="-2.180703"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.868097"
                        y3="-1.995411"
                        z3="-3.457632"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
               </bondArray>
               <formula concise="C22H25ClN2O2">
                  <atomArray count="22 25 1 2 2" elementType="C H Cl N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">359.7005999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H25ClN2O2/c1-22(2,3)18-6-4-16(5-7-18)19(17-8-9-24-20(23)14-17)15-21(26)25-10-12-27-13-11-25/h4-9,14-15H,10-13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,19,20,13,14,25,27,11,12,15,16,24,22,17,23,7,18,26,21,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1/rA:52nClOO1NN2CC3CCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s4;s4;s7;s7;s2s11;s2s12;;s17;s13s17;s14s17;s3s4;s18s21;s18;s23;s23;s1s5s24;s5s25;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s19;s20;s22;s24;s25;s27;/rC:-3.0932,-3.8409,.1929;-4.7937,2.5196,-.7706;-2.2471,.4956,2.8123;-2.8459,1.119,.7212;-1.8407,-2.7842,-1.828;5.9473,.7317,-.25;4.4422,.613,-.0429;6.6747,-.0482,.8518;6.4254,2.1818,-.2093;6.3149,.1431,-1.6175;-2.5529,1.5905,-.6213;-4.2646,.8884,.9435;3.6168,1.7158,.163;3.8322,-.6444,-.0692;-3.419,2.7957,-.9438;-5.0641,2.1172,.5573;1.6474,.3179,.3077;.1929,.1571,.505;2.2468,1.5738,.3334;2.4666,-.7927,.0946;-1.9399,.8305,1.667;-.4901,.9443,1.345;-.4878,-.8893,-.2892;-1.3545,-1.8011,.2997;-.2933,-.9701,-1.6681;-1.9971,-2.7064,-.5293;-.9907,-1.9214,-2.3844;7.7558,.02,.7121;6.4108,-1.1068,.8486;6.4416,.3517,1.8405;5.9633,2.7895,-.9894;7.5045,2.2159,-.3675;6.2233,2.6564,.7527;7.3911,.2204,-1.7853;5.8128,.6779,-2.4257;6.0465,-.9111,-1.6976;-1.5084,1.8806,-.7088;-2.7441,.7881,-1.3414;-4.5792,.0292,.3415;-4.4496,.6467,1.9868;4.0292,2.7151,.1816;4.4308,-1.5337,-.2233;-3.27,3.0772,-1.9872;-3.1146,3.6458,-.3181;-4.8495,2.9348,1.2588;-6.1294,1.8921,.6213;1.6391,2.4604,.4647;2.0391,-1.7874,.0697;.0422,1.6688,1.9521;-1.5165,-1.8209,1.3683;.3749,-.2917,-2.1807;-.8681,-1.9954,-3.4576;</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="5">Cl O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.3800 1.5200 1.8900 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">2958</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2725.2419</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1503.0169</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1573.66682337</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2585.44679908</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4159.11362245</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7286.60623612</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3127.49261368</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04337662</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3141.66943800</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1568.00261463</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00361237</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">101.999991654755</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">101.999991654755</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">203.999983309510</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-130.924582962295</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1198">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 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197</array>
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48.5400 48.6900 48.8634 48.9340 49.1623 49.6876 49.9325 50.0288 50.1741 50.4808 50.5234 50.6305 50.7047 50.8427 51.0039 51.1371 51.2203 51.2639 51.4914 51.5557 51.6253 51.9792 52.1139 52.2289 52.4799 52.7183 52.8109 52.8331 53.0364 53.2012 53.3276 53.5581 53.8272 54.1227 54.4392 54.9157 55.0003 55.1031 55.3414 55.7646 55.9067 56.0165 56.2504 56.4142 56.5223 56.9863 57.2465 57.3583 57.5858 57.7934 58.1858 58.3236 58.5764 58.6521 58.6801 58.8238 58.9671 59.2591 59.3691 59.4526 59.6113 59.8181 59.9896 60.2442 60.3502 60.4654 60.7332 60.8484 61.0407 61.2366 61.7112 61.8350 61.9911 62.0288 62.4966 62.6265 62.6663 63.0320 63.1000 63.2842 63.5240 63.6157 63.7190 63.8141 63.9842 64.1624 64.2287 64.4386 64.6329 64.8684 65.3808 65.6414 65.7655 66.4100 66.5912 66.6997 66.9833 67.0036 67.1900 67.4761 67.6189 67.9785 68.0967 68.4531 68.6650 68.9014 69.0996 69.2249 69.2699 69.5865 70.1674 70.2182 70.6125 70.6909 71.1087 71.2263 71.6665 71.7828 72.1109 72.2625 72.5183 72.5818 72.8110 72.8369 73.1853 73.6323 73.6905 73.8675 74.2003 74.5155 74.6178 74.7583 75.0930 75.1543 75.5844 75.6756 76.0577 76.1828 76.4661 76.6036 76.7629 76.8468 77.2573 77.3386 77.4379 77.5506 77.7274 77.7868 77.8225 78.0603 78.1756 78.2984 78.5738 78.7258 78.8762 78.9466 79.2010 79.2537 79.3949 79.4354 79.6841 79.7860 79.8834 79.9923 80.1165 80.2611 80.4801 80.5533 80.6693 80.9595 81.0513 81.2319 81.2997 81.4355 81.6202 81.6652 81.8223 81.9757 82.1049 82.3012 82.3634 82.4556 82.6128 82.7581 82.9802 83.2133 83.2883 83.5076 83.6756 83.7796 83.8844 83.9468 84.0404 84.1664 84.2285 84.4903 84.6250 84.7423 84.9305 84.9789 85.0650 85.1872 85.3860 85.5141 85.5600 85.6459 85.7467 85.8877 86.0563 86.1967 86.3484 86.4315 86.5929 86.6301 86.7894 86.8080 86.8835 86.9843 87.1852 87.2831 87.3689 87.4942 87.5406 87.6269 87.8448 87.8645 88.0325 88.1259 88.3751 88.4521 88.5174 88.8017 88.9192 89.0233 89.1993 89.2625 89.3505 89.5318 89.6254 89.8054 89.8375 89.8941 90.1009 90.2371 90.3433 90.4626 90.5281 90.6308 90.7492 90.9322 91.0729 91.2055 91.4062 91.5543 91.7071 91.8131 91.9728 92.0555 92.2019 92.2375 92.4174 92.5997 92.7279 92.8282 92.8494 93.2303 93.2597 93.3848 93.4478 93.5142 93.5965 93.7839 93.7939 93.9852 94.1089 94.1643 94.2860 94.3476 94.4007 94.5478 94.7816 94.8407 95.0292 95.1717 95.2411 95.2823 95.5218 95.7421 95.7805 95.9584 96.1295 96.2404 96.3786 96.4737 96.5366 96.7576 96.8635 96.9936 97.0599 97.2076 97.4520 97.6033 97.8911 98.0578 98.2617 98.3047 98.5742 98.6452 98.8275 98.9527 99.1788 99.3440 99.3807 99.5005 99.5246 99.6991 99.8849 99.9574 100.2124 100.3951 100.5264 100.6166 100.6978 100.8276 101.0810 101.1767 101.2852 101.5011 101.5353 101.9660 102.1176 102.2803 102.3079 102.3980 102.4484 102.6790 102.7077 103.1022 103.1680 103.2996 103.4680 103.5383 103.6181 103.7322 103.9175 103.9532 104.1293 104.2245 104.3362 104.5973 104.7601 104.9459 105.0355 105.2284 105.3220 105.4708 105.6652 105.6958 105.8002 106.0030 106.1562 106.3421 106.5028 106.6318 106.6457 106.8000 107.0795 107.1105 107.3547 107.5025 107.6903 107.7629 107.8867 108.1481 108.3333 108.5532 108.7242 108.8686 109.0655 109.1878 109.3748 109.4700 109.5124 109.5528 109.8135 110.0081 110.1105 110.3028 110.5103 110.7172 110.8401 111.1695 111.2735 111.4033 111.7045 111.7949 112.0338 112.0824 112.2749 112.4640 112.5413 112.6068 112.6944 112.9039 113.0478 113.2265 113.6437 113.6909 113.7572 113.9666 114.0335 114.2443 114.3782 114.7127 114.7749 115.0413 115.0853 115.1408 115.4429 115.5129 115.7714 115.8326 115.9009 116.1180 116.1529 116.2847 116.3386 116.4478 116.5083 116.7191 116.7758 116.8811 117.0898 117.2548 117.4017 117.4485 117.5587 117.6613 117.7028 117.7863 117.9427 118.1369 118.2253 118.4414 118.6063 118.6845 118.7704 118.8280 119.1245 119.2850 119.4538 119.5853 119.8097 119.9334 120.1714 120.4630 120.5489 120.6606 120.8650 120.9762 121.2292 121.3782 121.5930 121.7510 121.8688 122.0123 122.1609 122.2738 122.4362 122.7640 122.8658 123.0945 123.2291 123.4063 123.5947 123.7158 123.8753 123.9192 124.4585 124.5925 124.7291 124.8267 124.9185 125.0517 125.2622 125.4795 125.5502 125.6506 126.0133 126.3700 126.9886 127.3173 127.4588 127.8111 127.9069 128.0473 128.1065 128.5933 128.7628 129.0512 129.2618 129.5135 129.5884 129.6951 129.8560 130.1803 130.4844 130.6593 130.7883 130.8900 131.1844 131.2488 131.5640 131.8801 132.0450 132.0867 132.2002 132.4006 132.6222 132.7653 132.9032 133.1702 133.3163 133.4695 133.6758 133.8868 134.0359 134.1841 134.2650 134.4212 134.5455 134.5905 134.8802 135.0168 135.3705 135.4039 135.6315 135.9354 136.1921 136.2364 136.5375 136.6550 137.1545 137.6101 137.8156 137.9454 138.3336 138.6302 138.9322 139.1048 139.2871 139.5242 139.9032 140.2488 140.3819 140.6354 140.8071 140.8703 141.1489 141.4578 141.6694 141.8399 141.9100 142.0392 142.2869 142.3271 142.7241 142.8481 142.8921 143.2691 143.5038 143.9652 144.2787 144.5375 144.8640 145.0904 145.3732 145.5993 145.7014 145.7908 146.0105 146.1152 146.5105 146.8466 146.9555 146.9760 147.5516 147.9996 148.1225 148.3721 148.6963 148.7845 148.8393 149.1103 149.1925 149.2144 149.4977 149.5557 149.7303 149.8737 150.1194 150.2891 150.4380 150.8459 151.0294 151.0628 151.4434 151.7578 151.8935 152.0189 152.0956 152.1928 152.3068 152.7859 152.9297 153.1303 153.5903 154.2279 154.2826 154.4276 154.6422 155.0374 155.2372 155.4807 155.5740 155.9857 156.6299 156.7018 156.9948 157.1822 157.5338 158.1245 158.4494 158.5244 158.6410 159.0056 159.2769 159.4135 159.5244 159.8356 160.0039 160.3372 160.3706 160.7253 161.2100 161.8404 162.3891 163.1223 163.3512 164.3558 164.5888 164.8336 165.4915 165.7166 167.0206 167.2970 167.7450 168.2007 168.8823 170.4407 171.1176 173.3140 175.1901 176.6996 178.0728 178.7011 180.9087 182.2420 183.6359 186.7705 187.1621 189.2277 191.0140 193.6598 195.5215 197.2454 202.3595 204.1757 221.7797 222.9874 223.5171 226.8455 228.9223 294.9908 296.8417 312.1543 621.3983 621.6615 625.2124 627.4981 629.5742 633.9171 635.1716 635.8629 636.2770 637.5359 638.3474 638.9724 640.2974 641.1315 641.5196 644.1668 644.7918 646.1914 648.6497 648.7390 652.0528 659.3294 709.2664 888.7586 904.5400 1200.0834 1207.0047</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">Cl O O N N 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="52">-0.087096 -0.396203 -0.565406 -0.067969 -0.324157 0.330130 -0.095974 -0.330611 -0.359622 -0.328949 -0.081065 -0.050313 -0.166884 -0.181187 0.007859 0.020827 0.004192 0.129525 -0.181039 -0.209811 0.279606 -0.104323 0.024820 -0.197459 -0.176229 0.196457 0.023434 0.097567 0.097862 0.102803 0.102175 0.101108 0.101779 0.097363 0.102548 0.097817 0.124442 0.105183 0.098763 0.098148 0.146983 0.144551 0.104977 0.089170 0.085407 0.103238 0.149855 0.155028 0.134518 0.137911 0.155385 0.152865</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">Cl O O N N 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="52">17.0871 8.3962 8.5654 7.0680 7.3242 5.6699 6.0960 6.3306 6.3596 6.3289 6.0811 6.0503 6.1669 6.1812 5.9921 5.9792 5.9958 5.8705 6.1810 6.2098 5.7204 6.1043 5.9752 6.1975 6.1762 5.8035 5.9766 0.9024 0.9021 0.8972 0.8978 0.8989 0.8982 0.9026 0.8975 0.9022 0.8756 0.8948 0.9012 0.9019 0.8530 0.8554 0.8950 0.9108 0.9146 0.8968 0.8501 0.8450 0.8655 0.8621 0.8446 0.8471</array>
                     <array dataType="xsd:double" dictRef="o:za" size="52">17.0000 8.0000 8.0000 7.0000 7.0000 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="52">-0.0871 -0.3962 -0.5654 -0.0680 -0.3242 0.3301 -0.0960 -0.3306 -0.3596 -0.3289 -0.0811 -0.0503 -0.1669 -0.1812 0.0079 0.0208 0.0042 0.1295 -0.1810 -0.2098 0.2796 -0.1043 0.0248 -0.1975 -0.1762 0.1965 0.0234 0.0976 0.0979 0.1028 0.1022 0.1011 0.1018 0.0974 0.1025 0.0978 0.1244 0.1052 0.0988 0.0981 0.1470 0.1446 0.1050 0.0892 0.0854 0.1032 0.1499 0.1550 0.1345 0.1379 0.1554 0.1529</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">1.2151 1.9202 1.9218 3.1250 3.0433 3.6378 3.7785 3.9182 3.9274 3.9178 3.8447 3.8174 3.9237 3.9955 3.9852 3.9665 3.5225 3.4034 4.0169 3.9979 4.1681 3.8349 3.5990 3.9377 3.9088 4.1708 4.0267 1.0031 1.0038 1.0032 1.0006 1.0065 1.0005 1.0033 1.0031 1.0041 0.9996 1.0000 1.0100 1.0426 0.9992 1.0023 0.9964 1.0059 1.0042 0.9968 1.0015 0.9949 1.0121 1.0369 0.9975 0.9987</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">1.2151 1.9202 1.9218 3.1250 3.0433 3.6378 3.7785 3.9182 3.9274 3.9178 3.8447 3.8174 3.9237 3.9955 3.9852 3.9665 3.5225 3.4034 4.0169 3.9979 4.1681 3.8349 3.5990 3.9377 3.9088 4.1708 4.0267 1.0031 1.0038 1.0032 1.0006 1.0065 1.0005 1.0033 1.0031 1.0041 0.9996 1.0000 1.0100 1.0426 0.9992 1.0023 0.9964 1.0059 1.0042 0.9968 1.0015 0.9949 1.0121 1.0369 0.9975 0.9987</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">1.1213 0.9627 0.9589 1.7694 0.9039 0.8709 1.3189 1.5183 1.4338 0.9426 0.9095 0.9016 0.9096 1.3455 1.3561 0.9912 0.9886 0.9905 0.9979 0.9956 0.9966 0.9909 0.9906 0.9887 0.9564 0.9734 0.9755 0.9599 0.9770 0.9880 1.5014 0.9708 1.5325 0.9746 0.9824 1.0203 1.0001 0.9822 0.8943 1.3782 1.3113 1.8175 0.8204 0.9821 0.9909 1.0128 0.9791 1.4016 1.3361 1.4298 0.9583 1.4775 0.9909 0.9762</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="54">0 25 1 14 1 15 2 20 3 10 3 11 3 20 4 25 4 26 5 6 5 7 5 8 5 9 6 12 6 13 7 27 7 28 7 29 8 30 8 31 8 32 9 33 9 34 9 35 10 14 10 36 10 37 11 15 11 38 11 39 12 18 12 40 13 19 13 41 14 42 14 43 15 44 15 45 16 17 16 18 16 19 17 21 17 22 18 46 19 47 20 21 21 48 22 23 22 24 23 25 23 49 24 26 24 50 26 51</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.028790825</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1573.695614190915</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">40.50289 -38.34642 2.15647 25.55459 -23.54295 2.01164 -5.01438 3.43652 -1.57786</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.34465</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">8.50143</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
