<?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="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl Cl O O O 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="46">1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.970164"
                        y3="-0.938971"
                        z3="1.383506"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.575848"
                        y3="-1.688638"
                        z3="-1.370712"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.362911"
                        y3="2.592987"
                        z3="0.080882"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.008588"
                        y3="1.813693"
                        z3="-1.511492"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.059682"
                        y3="-2.333567"
                        z3="0.200632"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.208248"
                        y3="2.95648"
                        z3="0.429535"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.106613"
                        y3="1.484807"
                        z3="0.710218"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.847744"
                        y3="2.34082"
                        z3="0.674282"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.73866"
                        y3="3.823415"
                        z3="1.546657"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.611374"
                        y3="3.446371"
                        z3="-0.938962"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.419239"
                        y3="0.478022"
                        z3="-0.31305"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.174853"
                        y3="2.207246"
                        z3="-0.387908"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.212705"
                        y3="-0.566954"
                        z3="-0.119274"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.51925"
                        y3="2.455134"
                        z3="-0.749279"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.347338"
                        y3="1.288274"
                        z3="-0.29267"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.793608"
                        y3="0.011853"
                        z3="-0.284722"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.6571"
                        y3="1.473597"
                        z3="0.125181"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.543055"
                        y3="-1.063419"
                        z3="0.168332"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.412158"
                        y3="0.38513"
                        z3="0.541459"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.8604"
                        y3="-0.881968"
                        z3="0.576701"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.715096"
                        y3="-2.539844"
                        z3="0.357344"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.071466"
                        y3="-3.355791"
                        z3="-0.55855"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.020331"
                        y3="-1.99006"
                        z3="1.427888"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.278988"
                        y3="-3.630223"
                        z3="-0.396813"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.330538"
                        y3="-2.263246"
                        z3="1.5711"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.984172"
                        y3="-3.085576"
                        z3="0.664467"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.384116"
                        y3="1.194122"
                        z3="1.716767"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.421641"
                        y3="2.547981"
                        z3="1.648714"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.361546"
                        y3="4.843803"
                        z3="1.459475"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.828512"
                        y3="3.865745"
                        z3="1.513168"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.452715"
                        y3="3.446702"
                        z3="2.529427"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.699524"
                        y3="3.451981"
                        z3="-1.018153"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.264327"
                        y3="4.470064"
                        z3="-1.08882"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.221921"
                        y3="2.847005"
                        z3="-1.75623"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.992181"
                        y3="0.584835"
                        z3="-1.299999"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.227937"
                        y3="2.348078"
                        z3="-1.794929"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.08046"
                        y3="3.384132"
                        z3="-0.645055"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.783186"
                        y3="-0.146226"
                        z3="-0.641207"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.090572"
                        y3="2.465846"
                        z3="0.129823"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.435211"
                        y3="0.52963"
                        z3="0.862438"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.435632"
                        y3="-1.732305"
                        z3="0.918131"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.62904"
                        y3="-3.771573"
                        z3="-1.387396"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.530489"
                        y3="-1.355303"
                        z3="2.141287"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.782809"
                        y3="-4.266155"
                        z3="-1.112288"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.877737"
                        y3="-1.832635"
                        z3="2.39939"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.037282"
                        y3="-3.297626"
                        z3="0.784794"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
               </bondArray>
               <formula concise="C21H20Cl2O3">
                  <atomArray count="21 20 2 3" elementType="C H Cl O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">371.1288999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,26,24,25,19,17,22,23,20,16,11,14,15,21,18,7,13,8,12,6,1,2,4,3,5/E:(1,2)(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,20.3,24.1/rA:46nClClOO1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s15;s5s16;s17;s18s19;s5;s21;s21;s22;s23;s24s25;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-3.9702,-.939,1.3835;-3.5758,-1.6886,-1.3707;1.3629,2.593,.0809;-.0086,1.8137,-1.5115;3.0597,-2.3336,.2006;-2.2082,2.9565,.4295;-2.1066,1.4848,.7102;-.8477,2.3408,.6743;-2.7387,3.8234,1.5467;-2.6114,3.4464,-.939;-2.4192,.478,-.313;.1749,2.2072,-.3879;-3.2127,-.567,-.1193;2.5192,2.4551,-.7493;3.3473,1.2883,-.2927;2.7936,.0119,-.2847;4.6571,1.4736,.1252;3.5431,-1.0634,.1683;5.4122,.3851,.5415;4.8604,-.882,.5767;1.7151,-2.5398,.3573;1.0715,-3.3558,-.5585;1.0203,-1.9901,1.4279;-.279,-3.6302,-.3968;-.3305,-2.2632,1.5711;-.9842,-3.0856,.6645;-2.3841,1.1941,1.7168;-.4216,2.548,1.6487;-2.3615,4.8438,1.4595;-3.8285,3.8657,1.5132;-2.4527,3.4467,2.5294;-3.6995,3.452,-1.0182;-2.2643,4.4701,-1.0888;-2.2219,2.847,-1.7562;-1.9922,.5848,-1.3;2.2279,2.3481,-1.7949;3.0805,3.3841,-.6451;1.7832,-.1462,-.6412;5.0906,2.4658,.1298;6.4352,.5296,.8624;5.4356,-1.7323,.9181;1.629,-3.7716,-1.3874;1.5305,-1.3553,2.1413;-.7828,-4.2662,-1.1123;-.8777,-1.8326,2.3994;-2.0373,-3.2976,.7848;</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">1498</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">1108</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2647.6912380500 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.695e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.430 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">0.210 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.646 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="-3.9701635"
                                 y3="-0.93897108"
                                 z3="1.38350648">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.57584754"
                                 y3="-1.68863813"
                                 z3="-1.37071224">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.36291078"
                                 y3="2.59298714"
                                 z3="0.08088194">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.00858841"
                                 y3="1.81369283"
                                 z3="-1.51149209">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.05968196"
                                 y3="-2.33356719"
                                 z3="0.2006315">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.20824845"
                                 y3="2.9564801"
                                 z3="0.42953546">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.1066129"
                                 y3="1.48480744"
                                 z3="0.71021844">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.84774382"
                                 y3="2.34081993"
                                 z3="0.674282">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.73865986"
                                 y3="3.82341528"
                                 z3="1.5466572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.61137421"
                                 y3="3.44637142"
                                 z3="-0.93896156">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.41923934"
                                 y3="0.47802191"
                                 z3="-0.31305004">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.17485307"
                                 y3="2.20724603"
                                 z3="-0.3879084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.21270474"
                                 y3="-0.56695364"
                                 z3="-0.11927444">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.51925009"
                                 y3="2.45513445"
                                 z3="-0.74927945">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.34733793"
                                 y3="1.28827434"
                                 z3="-0.29266974">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.79360825"
                                 y3="0.01185254"
                                 z3="-0.28472203">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.65709957"
                                 y3="1.473597"
                                 z3="0.12518083">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.54305513"
                                 y3="-1.06341921"
                                 z3="0.16833224">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.4121583"
                                 y3="0.38512994"
                                 z3="0.54145949">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.86039997"
                                 y3="-0.88196795"
                                 z3="0.57670107">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.71509623"
                                 y3="-2.53984436"
                                 z3="0.35734373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.07146552"
                                 y3="-3.3557913"
                                 z3="-0.55854954">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.02033115"
                                 y3="-1.9900601"
                                 z3="1.42788833">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.27898847"
                                 y3="-3.63022278"
                                 z3="-0.39681327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.33053838"
                                 y3="-2.26324574"
                                 z3="1.5710997">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.98417198"
                                 y3="-3.08557609"
                                 z3="0.66446692">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.3841163"
                                 y3="1.19412166"
                                 z3="1.7167673">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.4216406"
                                 y3="2.54798104"
                                 z3="1.64871403">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.36154644"
                                 y3="4.8438028"
                                 z3="1.459475">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.8285122"
                                 y3="3.86574514"
                                 z3="1.51316804">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.45271535"
                                 y3="3.4467019"
                                 z3="2.52942744">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.69952419"
                                 y3="3.45198116"
                                 z3="-1.01815288">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.26432696"
                                 y3="4.47006382"
                                 z3="-1.08882039">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.22192143"
                                 y3="2.84700457"
                                 z3="-1.75623026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.9921809"
                                 y3="0.58483514"
                                 z3="-1.29999871">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.2279372"
                                 y3="2.34807835"
                                 z3="-1.79492889">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.08045953"
                                 y3="3.38413215"
                                 z3="-0.64505486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.78318627"
                                 y3="-0.14622588"
                                 z3="-0.6412072">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.09057227"
                                 y3="2.46584569"
                                 z3="0.12982317">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.43521065"
                                 y3="0.52962989"
                                 z3="0.86243761">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.43563168"
                                 y3="-1.7323052"
                                 z3="0.91813055">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.62904024"
                                 y3="-3.77157255"
                                 z3="-1.38739604">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.53048866"
                                 y3="-1.35530303"
                                 z3="2.14128745">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.78280904"
                                 y3="-4.26615516"
                                 z3="-1.11228763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.87773737"
                                 y3="-1.8326348"
                                 z3="2.39939003">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.0372819"
                                 y3="-3.2976257"
                                 z3="0.78479426">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                        </bondArray>
                        <formula concise="C21H20Cl2O3">
                           <atomArray count="21 20 2 3" elementType="C H Cl O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.1288999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,26,24,25,19,17,22,23,20,16,11,14,15,21,18,7,13,8,12,6,1,2,4,3,5/E:(1,2)(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,20.3,24.1/rA:46nClClOO1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s15;s5s16;s17;s18s19;s5;s21;s21;s22;s23;s24s25;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-3.9702,-.939,1.3835;-3.5758,-1.6886,-1.3707;1.3629,2.593,.0809;-.0086,1.8137,-1.5115;3.0597,-2.3336,.2006;-2.2082,2.9565,.4295;-2.1066,1.4848,.7102;-.8477,2.3408,.6743;-2.7387,3.8234,1.5467;-2.6114,3.4464,-.939;-2.4192,.478,-.3131;.1749,2.2072,-.3879;-3.2127,-.567,-.1193;2.5193,2.4551,-.7493;3.3473,1.2883,-.2927;2.7936,.0119,-.2847;4.6571,1.4736,.1252;3.5431,-1.0634,.1683;5.4122,.3851,.5415;4.8604,-.882,.5767;1.7151,-2.5398,.3573;1.0715,-3.3558,-.5585;1.0203,-1.9901,1.4279;-.279,-3.6302,-.3968;-.3305,-2.2632,1.5711;-.9842,-3.0856,.6645;-2.3841,1.1941,1.7168;-.4216,2.548,1.6487;-2.3615,4.8438,1.4595;-3.8285,3.8657,1.5132;-2.4527,3.4467,2.5294;-3.6995,3.452,-1.0182;-2.2643,4.4701,-1.0888;-2.2219,2.847,-1.7562;-1.9922,.5848,-1.3;2.2279,2.3481,-1.7949;3.0805,3.3841,-.6451;1.7832,-.1462,-.6412;5.0906,2.4658,.1298;6.4352,.5296,.8624;5.4356,-1.7323,.9181;1.629,-3.7716,-1.3874;1.5305,-1.3553,2.1413;-.7828,-4.2662,-1.1123;-.8777,-1.8326,2.3994;-2.0373,-3.2976,.7848;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.970164"
                        y3="-0.938971"
                        z3="1.383506"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.575848"
                        y3="-1.688638"
                        z3="-1.370712"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.362911"
                        y3="2.592987"
                        z3="0.080882"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.008588"
                        y3="1.813693"
                        z3="-1.511492"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.059682"
                        y3="-2.333567"
                        z3="0.200632"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.208248"
                        y3="2.95648"
                        z3="0.429535"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.106613"
                        y3="1.484807"
                        z3="0.710218"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.847744"
                        y3="2.34082"
                        z3="0.674282"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.73866"
                        y3="3.823415"
                        z3="1.546657"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.611374"
                        y3="3.446371"
                        z3="-0.938962"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.419239"
                        y3="0.478022"
                        z3="-0.31305"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.174853"
                        y3="2.207246"
                        z3="-0.387908"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.212705"
                        y3="-0.566954"
                        z3="-0.119274"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.51925"
                        y3="2.455134"
                        z3="-0.749279"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.347338"
                        y3="1.288274"
                        z3="-0.29267"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.793608"
                        y3="0.011853"
                        z3="-0.284722"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.6571"
                        y3="1.473597"
                        z3="0.125181"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.543055"
                        y3="-1.063419"
                        z3="0.168332"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.412158"
                        y3="0.38513"
                        z3="0.541459"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.8604"
                        y3="-0.881968"
                        z3="0.576701"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.715096"
                        y3="-2.539844"
                        z3="0.357344"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.071466"
                        y3="-3.355791"
                        z3="-0.55855"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.020331"
                        y3="-1.99006"
                        z3="1.427888"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.278988"
                        y3="-3.630223"
                        z3="-0.396813"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.330538"
                        y3="-2.263246"
                        z3="1.5711"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.984172"
                        y3="-3.085576"
                        z3="0.664467"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.384116"
                        y3="1.194122"
                        z3="1.716767"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.421641"
                        y3="2.547981"
                        z3="1.648714"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.361546"
                        y3="4.843803"
                        z3="1.459475"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.828512"
                        y3="3.865745"
                        z3="1.513168"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.452715"
                        y3="3.446702"
                        z3="2.529427"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.699524"
                        y3="3.451981"
                        z3="-1.018153"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.264327"
                        y3="4.470064"
                        z3="-1.08882"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.221921"
                        y3="2.847005"
                        z3="-1.75623"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.992181"
                        y3="0.584835"
                        z3="-1.299999"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.227937"
                        y3="2.348078"
                        z3="-1.794929"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.08046"
                        y3="3.384132"
                        z3="-0.645055"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.783186"
                        y3="-0.146226"
                        z3="-0.641207"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.090572"
                        y3="2.465846"
                        z3="0.129823"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.435211"
                        y3="0.52963"
                        z3="0.862438"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.435632"
                        y3="-1.732305"
                        z3="0.918131"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.62904"
                        y3="-3.771573"
                        z3="-1.387396"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.530489"
                        y3="-1.355303"
                        z3="2.141287"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.782809"
                        y3="-4.266155"
                        z3="-1.112288"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.877737"
                        y3="-1.832635"
                        z3="2.39939"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.037282"
                        y3="-3.297626"
                        z3="0.784794"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
               </bondArray>
               <formula concise="C21H20Cl2O3">
                  <atomArray count="21 20 2 3" elementType="C H Cl O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">371.1288999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,26,24,25,19,17,22,23,20,16,11,14,15,21,18,7,13,8,12,6,1,2,4,3,5/E:(1,2)(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,20.3,24.1/rA:46nClClOO1OCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s15;s5s16;s17;s18s19;s5;s21;s21;s22;s23;s24s25;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-3.9702,-.939,1.3835;-3.5758,-1.6886,-1.3707;1.3629,2.593,.0809;-.0086,1.8137,-1.5115;3.0597,-2.3336,.2006;-2.2082,2.9565,.4295;-2.1066,1.4848,.7102;-.8477,2.3408,.6743;-2.7387,3.8234,1.5467;-2.6114,3.4464,-.939;-2.4192,.478,-.313;.1749,2.2072,-.3879;-3.2127,-.567,-.1193;2.5192,2.4551,-.7493;3.3473,1.2883,-.2927;2.7936,.0119,-.2847;4.6571,1.4736,.1252;3.5431,-1.0634,.1683;5.4122,.3851,.5415;4.8604,-.882,.5767;1.7151,-2.5398,.3573;1.0715,-3.3558,-.5585;1.0203,-1.9901,1.4279;-.279,-3.6302,-.3968;-.3305,-2.2632,1.5711;-.9842,-3.0856,.6645;-2.3841,1.1941,1.7168;-.4216,2.548,1.6487;-2.3615,4.8438,1.4595;-3.8285,3.8657,1.5132;-2.4527,3.4467,2.5294;-3.6995,3.452,-1.0182;-2.2643,4.4701,-1.0888;-2.2219,2.847,-1.7562;-1.9922,.5848,-1.3;2.2279,2.3481,-1.7949;3.0805,3.3841,-.6451;1.7832,-.1462,-.6412;5.0906,2.4658,.1298;6.4352,.5296,.8624;5.4356,-1.7323,.9181;1.629,-3.7716,-1.3874;1.5305,-1.3553,2.1413;-.7828,-4.2662,-1.1123;-.8777,-1.8326,2.3994;-2.0373,-3.2976,.7848;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1958.42496802</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2647.69123805</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4606.11620607</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7948.68891156</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3342.57270549</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3911.04112117</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1952.61615315</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00297489</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">101.999926358308</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">101.999926358308</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">203.999852716617</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-143.517453788153</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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96.2419 96.3812 96.4894 96.6256 96.8157 96.9417 97.0213 97.1363 97.3260 97.5336 97.6612 97.7191 97.8503 98.1202 98.2128 98.3663 98.5202 98.5482 98.6071 98.7705 98.9373 99.2360 99.3157 99.4346 99.5991 99.8195 99.9708 100.2990 100.4103 100.4781 100.9050 100.9160 101.0889 101.3306 101.5987 101.8213 101.9240 102.1191 102.3380 102.5489 102.6994 102.7811 102.8875 103.1857 103.3757 103.4415 103.7899 104.1769 104.3176 104.5443 104.7202 104.8101 104.9633 105.1163 105.2972 105.3579 105.5145 105.6231 105.7145 105.8554 105.9458 106.1295 106.2432 106.3192 106.5127 106.7452 106.8986 107.0481 107.1690 107.2865 107.4544 107.6113 107.8248 108.1496 108.2754 108.3554 108.7031 108.8983 109.0497 109.1151 109.2957 109.5459 109.8399 109.9274 110.1535 110.3041 110.4988 110.6057 110.7481 110.8929 111.2133 111.2539 111.5800 111.6829 111.8662 112.0234 112.2878 112.4070 112.6114 112.9708 113.0312 113.1193 113.2818 113.4268 113.5852 113.8093 113.8748 114.0560 114.3611 114.5329 114.8000 114.9731 115.0973 115.2305 115.4039 115.5108 115.8015 115.9696 116.1062 116.2785 116.4274 116.5013 116.6213 116.8549 116.9688 117.1199 117.4189 117.5466 117.6011 117.8228 117.9065 118.0218 118.1027 118.3356 118.4849 118.5531 118.7229 118.8405 119.0006 119.0732 119.2994 119.4076 119.6710 119.8392 119.9216 120.1268 120.2214 120.3343 120.5147 120.7366 120.9331 121.1122 121.3601 121.4076 121.6111 121.7094 121.9923 122.2231 122.3331 122.6143 122.9322 123.1561 123.4874 123.6477 123.9374 124.2296 124.6387 125.0714 125.3769 125.6551 125.7062 125.8776 126.4701 126.8323 126.9487 127.1131 127.7669 128.1389 128.3205 128.7523 128.9858 129.0656 129.1912 129.4620 129.5244 129.7063 129.8209 129.9639 130.0471 130.3310 130.6211 130.8665 131.1682 131.4697 131.5626 131.8543 131.9651 132.1821 132.3750 132.7634 132.9324 133.0586 133.0968 133.6439 133.8321 133.9662 134.0948 134.5190 134.8032 135.2095 135.4182 135.7723 136.1514 136.2364 136.8218 136.9034 137.2216 137.3423 137.6108 137.6690 137.8991 138.2504 138.3839 138.5394 138.7712 138.9271 139.8963 140.2110 140.2991 140.6407 140.8127 141.3386 141.5352 142.0734 142.3537 143.1912 143.3842 144.2295 144.2932 144.4160 144.5054 144.6745 144.7195 145.1244 145.3922 145.4406 145.5758 145.8994 146.1168 146.6421 146.7910 146.8706 147.0898 147.5063 148.0076 148.2838 148.4792 148.5319 148.7511 148.9794 149.1632 149.5415 150.0035 150.2887 150.3086 150.5556 150.6152 150.7932 151.4464 151.9390 152.2468 152.4565 152.7281 153.0532 153.3621 153.7073 154.1924 154.4681 154.8961 155.2309 155.8772 156.2580 156.6210 156.7691 157.3896 157.5315 157.7066 157.9323 158.4353 158.9225 159.2351 159.3788 159.8454 160.4309 160.8775 161.6984 162.2462 162.7028 163.2485 163.6974 164.4026 164.9085 167.6336 169.0437 169.3976 172.4534 172.6642 172.9885 173.2389 174.9896 176.1467 177.5470 178.8433 180.0570 181.3489 183.4209 184.9133 185.5134 186.7421 187.5020 189.4501 190.0558 192.1882 192.9112 194.7191 196.0859 196.4232 198.9763 201.9898 204.9147 206.5710 207.3383 221.8902 222.2256 223.0788 223.2672 223.5789 224.6551 226.1017 226.3893 228.2938 229.9032 295.9623 296.1871 296.3310 297.7645 309.0904 314.4992 610.2029 618.8397 619.6057 625.3771 630.9891 631.3696 632.4932 634.0863 634.4383 635.4718 635.9468 636.3212 636.9385 637.1861 638.1888 640.8529 642.7911 647.0729 650.2569 657.3572 658.6014 704.8702 710.4141 1201.1936 1210.2046 1215.3453</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="46">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl Cl O O O 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="46">-0.061061 -0.049066 -0.261580 -0.407553 -0.299199 0.073838 0.040827 -0.090539 -0.232030 -0.254959 -0.211343 0.362643 0.041377 0.062238 -0.004991 -0.149667 -0.196877 0.222034 -0.073694 -0.218312 0.238434 -0.192279 -0.169683 -0.093954 -0.123791 -0.122395 0.073890 0.089914 0.090308 0.092308 0.072952 0.093843 0.089654 0.101735 0.130563 0.120369 0.091449 0.144532 0.106438 0.124087 0.125639 0.123925 0.129072 0.124048 0.119023 0.127835</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl Cl O O O 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="46">17.0611 17.0491 8.2616 8.4076 8.2992 5.9262 5.9592 6.0905 6.2320 6.2550 6.2113 5.6374 5.9586 5.9378 6.0050 6.1497 6.1969 5.7780 6.0737 6.2183 5.7616 6.1923 6.1697 6.0940 6.1238 6.1224 0.9261 0.9101 0.9097 0.9077 0.9270 0.9062 0.9103 0.8983 0.8694 0.8796 0.9086 0.8555 0.8936 0.8759 0.8744 0.8761 0.8709 0.8760 0.8810 0.8722</array>
                     <array dataType="xsd:double" dictRef="o:za" size="46">17.0000 17.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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="46">-0.0611 -0.0491 -0.2616 -0.4076 -0.2992 0.0738 0.0408 -0.0905 -0.2320 -0.2550 -0.2113 0.3626 0.0414 0.0622 -0.0050 -0.1497 -0.1969 0.2220 -0.0737 -0.2183 0.2384 -0.1923 -0.1697 -0.0940 -0.1238 -0.1224 0.0739 0.0899 0.0903 0.0923 0.0730 0.0938 0.0897 0.1017 0.1306 0.1204 0.0914 0.1445 0.1064 0.1241 0.1256 0.1239 0.1291 0.1240 0.1190 0.1278</array>
                     <array dataType="xsd:double" dictRef="o:va" size="46">1.2665 1.2590 2.1431 2.0675 2.1096 3.8049 3.7844 3.9086 3.9081 3.9179 3.8823 4.1546 4.2636 3.8531 3.8203 3.8732 4.0149 3.8561 3.9497 4.0442 3.8060 4.0550 3.9724 3.9645 3.8952 3.8963 1.0334 1.0306 1.0044 1.0041 1.0088 1.0020 1.0020 1.0184 1.0385 1.0145 1.0004 1.0173 1.0134 0.9991 1.0133 1.0128 1.0047 1.0035 1.0104 1.0171</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="46">1.2665 1.2590 2.1431 2.0675 2.1096 3.8049 3.7844 3.9086 3.9081 3.9179 3.8823 4.1546 4.2636 3.8531 3.8203 3.8732 4.0149 3.8561 3.9497 4.0442 3.8060 4.0550 3.9724 3.9645 3.8952 3.8963 1.0334 1.0306 1.0044 1.0041 1.0088 1.0020 1.0020 1.0184 1.0385 1.0145 1.0004 1.0173 1.0134 0.9991 1.0133 1.0128 1.0047 1.0035 1.0104 1.0171</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="46">-0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 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="48">1.1576 1.1431 1.1702 0.8745 1.8557 1.0025 0.9221 0.9078 0.8962 0.9513 0.9622 0.8835 0.9904 1.0044 1.0199 1.0300 0.9927 0.9924 0.9818 0.9891 0.9870 0.9867 1.8703 0.9556 0.9409 0.9933 0.9872 1.3840 1.4266 1.3885 0.9222 1.4478 0.9637 1.4013 1.4638 0.9784 0.9716 1.4363 1.3754 1.4409 0.9738 1.4336 0.9721 1.4436 0.9738 1.3849 0.9819 0.9648</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="48">0 12 1 12 2 11 2 13 3 11 4 17 4 20 5 6 5 7 5 8 5 9 6 7 6 10 6 26 7 11 7 27 8 28 8 29 8 30 9 31 9 32 9 33 10 12 10 34 13 14 13 35 13 36 14 15 14 16 15 17 15 37 16 18 16 38 17 19 18 19 18 39 19 40 20 21 20 22 21 23 21 41 22 24 22 42 23 25 23 43 24 25 24 44 25 45</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.026700782</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1958.451668805586</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">13.38016 -13.15183 0.22832 22.11194 -20.97508 1.13685 3.21038 -2.68351 0.52687</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.27364</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.23734</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
