<?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 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S S P P O O O O O O 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="47">1 1 1 2 2 3 3 3 3 3 3 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.114373"
                        y3="-3.893971"
                        z3="-0.414283"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.845582"
                        y3="1.939281"
                        z3="1.852694"/>
                  <atom elementType="S"
                        id="a3"
                        x3="3.624136"
                        y3="1.43381"
                        z3="-2.604023"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-4.494263"
                        y3="1.323715"
                        z3="1.0977"/>
                  <atom elementType="P"
                        id="a5"
                        x3="4.554676"
                        y3="1.191714"
                        z3="-0.946486"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.614591"
                        y3="-0.27011"
                        z3="0.844689"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.600462"
                        y3="-0.315023"
                        z3="-0.358752"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.905478"
                        y3="1.869309"
                        z3="-0.339582"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.824237"
                        y3="1.593625"
                        z3="1.92943"/>
                  <atom elementType="O"
                        id="a10"
                        x3="6.104666"
                        y3="1.55215"
                        z3="-0.921521"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.015873"
                        y3="1.988096"
                        z3="0.321689"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.444156"
                        y3="-2.782068"
                        z3="-0.043938"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.270294"
                        y3="-2.786172"
                        z3="-0.388757"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.546664"
                        y3="-1.078806"
                        z3="0.536955"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.483437"
                        y3="-1.124629"
                        z3="-0.370177"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.723191"
                        y3="-1.703862"
                        z3="-0.879508"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.44936"
                        y3="-1.870805"
                        z3="0.644974"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.238811"
                        y3="-3.01068"
                        z3="1.07204"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.218917"
                        y3="-2.874534"
                        z3="-1.401214"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.767735"
                        y3="-0.844438"
                        z3="-0.588211"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.548011"
                        y3="-1.028226"
                        z3="0.649681"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.294703"
                        y3="-2.158951"
                        z3="1.36452"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.331263"
                        y3="-2.045233"
                        z3="-1.391843"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.775994"
                        y3="3.258508"
                        z3="-0.664718"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.869612"
                        y3="1.36875"
                        z3="3.342604"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.958306"
                        y3="1.213323"
                        z3="-2.019995"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.488101"
                        y3="3.313975"
                        z3="0.197282"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.121283"
                        y3="-1.526353"
                        z3="-1.76141"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.728746"
                        y3="-1.802795"
                        z3="1.449974"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.029453"
                        y3="-3.843121"
                        z3="1.73106"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.088349"
                        y3="-3.577578"
                        z3="-2.213887"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.979614"
                        y3="-0.014828"
                        z3="-1.250338"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.681044"
                        y3="-0.317345"
                        z3="1.454805"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.908863"
                        y3="-2.330107"
                        z3="2.239294"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.066864"
                        y3="-2.110994"
                        z3="-2.182936"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.427457"
                        y3="3.872386"
                        z3="-0.042367"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.075629"
                        y3="3.361578"
                        z3="-1.704428"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.744318"
                        y3="3.592233"
                        z3="-0.55313"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.674945"
                        y3="0.323205"
                        z3="3.58466"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.151208"
                        y3="2.001907"
                        z3="3.863424"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.875237"
                        y3="1.626376"
                        z3="3.664933"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.007876"
                        y3="0.133642"
                        z3="-2.165242"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.618898"
                        y3="1.688091"
                        z3="-2.940562"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.948584"
                        y3="1.584439"
                        z3="-1.768671"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.630315"
                        y3="3.332703"
                        z3="-0.474589"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.170346"
                        y3="3.613368"
                        z3="1.192726"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.246254"
                        y3="4.01079"
                        z3="-0.160807"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C16H20O6P2S3">
                  <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3101219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-.1144,-3.894,-.4143;-2.8456,1.9393,1.8527;3.6241,1.4338,-2.604;-4.4943,1.3237,1.0977;4.5547,1.1917,-.9465;-4.6146,-.2701,.8447;4.6005,-.315,-.3588;-4.9055,1.8693,-.3396;-5.8242,1.5936,1.9294;6.1047,1.5521,-.9215;4.0159,1.9881,.3217;-1.4442,-2.7821,-.0439;1.2703,-2.7862,-.3888;-3.5467,-1.0788,.537;3.4834,-1.1246,-.3702;-1.7232,-1.7039,-.8795;1.4494,-1.8708,.645;-2.2388,-3.0107,1.072;2.2189,-2.8745,-1.4012;-2.7677,-.8444,-.5882;2.548,-1.0282,.6497;-3.2947,-2.159,1.3645;3.3313,-2.0452,-1.3918;-4.776,3.2585,-.6647;-5.8696,1.3687,3.3426;6.9583,1.2133,-2.02;3.4881,3.314,.1973;-1.1213,-1.5264,-1.7614;.7287,-1.8028,1.45;-2.0295,-3.8431,1.7311;2.0883,-3.5776,-2.2139;-2.9796,-.0148,-1.2503;2.681,-.3173,1.4548;-3.9089,-2.3301,2.2393;4.0669,-2.111,-2.1829;-5.4275,3.8724,-.0424;-5.0756,3.3616,-1.7044;-3.7443,3.5922,-.5531;-5.6749,.3232,3.5847;-5.1512,2.0019,3.8634;-6.8752,1.6264,3.6649;7.0079,.1336,-2.1652;6.6189,1.6881,-2.9406;7.9486,1.5844,-1.7687;2.6303,3.3327,-.4746;3.1703,3.6134,1.1927;4.2463,4.0108,-.1608;</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">1553</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">242</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1172</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3361.6947773539 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">6.036e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.481 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">0.233 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.720 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.11437343"
                                 y3="-3.89397142"
                                 z3="-0.41428269">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.84558215"
                                 y3="1.93928057"
                                 z3="1.85269368">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.62413604"
                                 y3="1.43380968"
                                 z3="-2.60402251">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-4.49426338"
                                 y3="1.32371477"
                                 z3="1.09770012">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="4.55467611"
                                 y3="1.19171359"
                                 z3="-0.94648615">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.6145906"
                                 y3="-0.27011003"
                                 z3="0.84468911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.60046194"
                                 y3="-0.31502269"
                                 z3="-0.35875243">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.90547825"
                                 y3="1.86930876"
                                 z3="-0.33958227">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.82423711"
                                 y3="1.59362547"
                                 z3="1.92943047">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="6.1046663"
                                 y3="1.55214966"
                                 z3="-0.92152056">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.01587283"
                                 y3="1.98809638"
                                 z3="0.32168883">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.44415592"
                                 y3="-2.78206832"
                                 z3="-0.04393753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.27029358"
                                 y3="-2.78617217"
                                 z3="-0.38875678">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.54666433"
                                 y3="-1.07880602"
                                 z3="0.53695495">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.48343731"
                                 y3="-1.12462881"
                                 z3="-0.37017671">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.72319056"
                                 y3="-1.70386196"
                                 z3="-0.87950804">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.44935959"
                                 y3="-1.87080508"
                                 z3="0.64497355">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.23881073"
                                 y3="-3.01068036"
                                 z3="1.07204045">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.21891654"
                                 y3="-2.87453364"
                                 z3="-1.40121374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.76773539"
                                 y3="-0.84443814"
                                 z3="-0.58821133">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.54801132"
                                 y3="-1.02822592"
                                 z3="0.6496807">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.29470277"
                                 y3="-2.15895066"
                                 z3="1.36452022">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.33126344"
                                 y3="-2.04523279"
                                 z3="-1.39184309">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.77599435"
                                 y3="3.25850775"
                                 z3="-0.66471782">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.86961164"
                                 y3="1.36874986"
                                 z3="3.34260422">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.95830621"
                                 y3="1.21332255"
                                 z3="-2.01999537">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.48810118"
                                 y3="3.31397516"
                                 z3="0.19728212">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.12128347"
                                 y3="-1.52635324"
                                 z3="-1.76141042">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.72874606"
                                 y3="-1.80279504"
                                 z3="1.44997414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.02945285"
                                 y3="-3.84312137"
                                 z3="1.73106026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.08834946"
                                 y3="-3.57757814"
                                 z3="-2.21388657">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.97961401"
                                 y3="-0.01482849"
                                 z3="-1.25033769">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.68104382"
                                 y3="-0.31734486"
                                 z3="1.45480539">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.90886273"
                                 y3="-2.33010683"
                                 z3="2.23929398">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.0668643"
                                 y3="-2.11099407"
                                 z3="-2.18293567">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.42745679"
                                 y3="3.87238599"
                                 z3="-0.04236658">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.07562869"
                                 y3="3.36157792"
                                 z3="-1.70442786">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.74431838"
                                 y3="3.59223315"
                                 z3="-0.55312957">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.6749451"
                                 y3="0.32320546"
                                 z3="3.58465999">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.15120777"
                                 y3="2.0019066"
                                 z3="3.86342389">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.87523748"
                                 y3="1.626376"
                                 z3="3.66493336">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.00787638"
                                 y3="0.13364232"
                                 z3="-2.16524152">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.61889807"
                                 y3="1.68809076"
                                 z3="-2.94056241">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.94858385"
                                 y3="1.58443888"
                                 z3="-1.76867093">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.63031463"
                                 y3="3.33270325"
                                 z3="-0.47458866">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.1703455"
                                 y3="3.61336794"
                                 z3="1.19272592">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.24625386"
                                 y3="4.01078972"
                                 z3="-0.16080723">
                              <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="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                        </bondArray>
                        <formula concise="C16H20O6P2S3">
                           <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">446.3101219999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-.1144,-3.894,-.4143;-2.8456,1.9393,1.8527;3.6241,1.4338,-2.604;-4.4943,1.3237,1.0977;4.5547,1.1917,-.9465;-4.6146,-.2701,.8447;4.6005,-.315,-.3588;-4.9055,1.8693,-.3396;-5.8242,1.5936,1.9294;6.1047,1.5521,-.9215;4.0159,1.9881,.3217;-1.4442,-2.7821,-.0439;1.2703,-2.7862,-.3888;-3.5467,-1.0788,.537;3.4834,-1.1246,-.3702;-1.7232,-1.7039,-.8795;1.4494,-1.8708,.645;-2.2388,-3.0107,1.072;2.2189,-2.8745,-1.4012;-2.7677,-.8444,-.5882;2.548,-1.0282,.6497;-3.2947,-2.159,1.3645;3.3313,-2.0452,-1.3918;-4.776,3.2585,-.6647;-5.8696,1.3687,3.3426;6.9583,1.2133,-2.02;3.4881,3.314,.1973;-1.1213,-1.5264,-1.7614;.7287,-1.8028,1.45;-2.0295,-3.8431,1.7311;2.0883,-3.5776,-2.2139;-2.9796,-.0148,-1.2503;2.681,-.3173,1.4548;-3.9089,-2.3301,2.2393;4.0669,-2.111,-2.1829;-5.4275,3.8724,-.0424;-5.0756,3.3616,-1.7044;-3.7443,3.5922,-.5531;-5.6749,.3232,3.5847;-5.1512,2.0019,3.8634;-6.8752,1.6264,3.6649;7.0079,.1336,-2.1652;6.6189,1.6881,-2.9406;7.9486,1.5844,-1.7687;2.6303,3.3327,-.4746;3.1703,3.6134,1.1927;4.2463,4.0108,-.1608;</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 "1-OCTANOL"</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="S"
                        id="a1"
                        x3="-0.114373"
                        y3="-3.893971"
                        z3="-0.414283"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.845582"
                        y3="1.939281"
                        z3="1.852694"/>
                  <atom elementType="S"
                        id="a3"
                        x3="3.624136"
                        y3="1.43381"
                        z3="-2.604023"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-4.494263"
                        y3="1.323715"
                        z3="1.0977"/>
                  <atom elementType="P"
                        id="a5"
                        x3="4.554676"
                        y3="1.191714"
                        z3="-0.946486"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.614591"
                        y3="-0.27011"
                        z3="0.844689"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.600462"
                        y3="-0.315023"
                        z3="-0.358752"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.905478"
                        y3="1.869309"
                        z3="-0.339582"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.824237"
                        y3="1.593625"
                        z3="1.92943"/>
                  <atom elementType="O"
                        id="a10"
                        x3="6.104666"
                        y3="1.55215"
                        z3="-0.921521"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.015873"
                        y3="1.988096"
                        z3="0.321689"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.444156"
                        y3="-2.782068"
                        z3="-0.043938"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.270294"
                        y3="-2.786172"
                        z3="-0.388757"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.546664"
                        y3="-1.078806"
                        z3="0.536955"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.483437"
                        y3="-1.124629"
                        z3="-0.370177"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.723191"
                        y3="-1.703862"
                        z3="-0.879508"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.44936"
                        y3="-1.870805"
                        z3="0.644974"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.238811"
                        y3="-3.01068"
                        z3="1.07204"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.218917"
                        y3="-2.874534"
                        z3="-1.401214"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.767735"
                        y3="-0.844438"
                        z3="-0.588211"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.548011"
                        y3="-1.028226"
                        z3="0.649681"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.294703"
                        y3="-2.158951"
                        z3="1.36452"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.331263"
                        y3="-2.045233"
                        z3="-1.391843"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.775994"
                        y3="3.258508"
                        z3="-0.664718"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.869612"
                        y3="1.36875"
                        z3="3.342604"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.958306"
                        y3="1.213323"
                        z3="-2.019995"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.488101"
                        y3="3.313975"
                        z3="0.197282"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.121283"
                        y3="-1.526353"
                        z3="-1.76141"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.728746"
                        y3="-1.802795"
                        z3="1.449974"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.029453"
                        y3="-3.843121"
                        z3="1.73106"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.088349"
                        y3="-3.577578"
                        z3="-2.213887"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.979614"
                        y3="-0.014828"
                        z3="-1.250338"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.681044"
                        y3="-0.317345"
                        z3="1.454805"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.908863"
                        y3="-2.330107"
                        z3="2.239294"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.066864"
                        y3="-2.110994"
                        z3="-2.182936"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.427457"
                        y3="3.872386"
                        z3="-0.042367"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.075629"
                        y3="3.361578"
                        z3="-1.704428"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.744318"
                        y3="3.592233"
                        z3="-0.55313"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.674945"
                        y3="0.323205"
                        z3="3.58466"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.151208"
                        y3="2.001907"
                        z3="3.863424"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.875237"
                        y3="1.626376"
                        z3="3.664933"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.007876"
                        y3="0.133642"
                        z3="-2.165242"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.618898"
                        y3="1.688091"
                        z3="-2.940562"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.948584"
                        y3="1.584439"
                        z3="-1.768671"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.630315"
                        y3="3.332703"
                        z3="-0.474589"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.170346"
                        y3="3.613368"
                        z3="1.192726"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.246254"
                        y3="4.01079"
                        z3="-0.160807"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C16H20O6P2S3">
                  <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3101219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-.1144,-3.894,-.4143;-2.8456,1.9393,1.8527;3.6241,1.4338,-2.604;-4.4943,1.3237,1.0977;4.5547,1.1917,-.9465;-4.6146,-.2701,.8447;4.6005,-.315,-.3588;-4.9055,1.8693,-.3396;-5.8242,1.5936,1.9294;6.1047,1.5521,-.9215;4.0159,1.9881,.3217;-1.4442,-2.7821,-.0439;1.2703,-2.7862,-.3888;-3.5467,-1.0788,.537;3.4834,-1.1246,-.3702;-1.7232,-1.7039,-.8795;1.4494,-1.8708,.645;-2.2388,-3.0107,1.072;2.2189,-2.8745,-1.4012;-2.7677,-.8444,-.5882;2.548,-1.0282,.6497;-3.2947,-2.159,1.3645;3.3313,-2.0452,-1.3918;-4.776,3.2585,-.6647;-5.8696,1.3687,3.3426;6.9583,1.2133,-2.02;3.4881,3.314,.1973;-1.1213,-1.5264,-1.7614;.7287,-1.8028,1.45;-2.0295,-3.8431,1.7311;2.0883,-3.5776,-2.2139;-2.9796,-.0148,-1.2503;2.681,-.3173,1.4548;-3.9089,-2.3301,2.2393;4.0669,-2.111,-2.1829;-5.4275,3.8724,-.0424;-5.0756,3.3616,-1.7044;-3.7443,3.5922,-.5531;-5.6749,.3232,3.5847;-5.1512,2.0019,3.8634;-6.8752,1.6264,3.6649;7.0079,.1336,-2.1652;6.6189,1.6881,-2.9406;7.9486,1.5844,-1.7687;2.6303,3.3327,-.4746;3.1703,3.6134,1.1927;4.2463,4.0108,-.1608;</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">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</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">S P O C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4900 2.1200 1.6280 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">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</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">2711</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3196.0853</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1710.3221</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2950.73673572</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3361.69477735</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6312.43151307</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10755.41766863</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4442.98615556</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03076700</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5893.29771403</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2942.56097832</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00277845</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">120.999971628773</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">120.999971628773</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">241.999943257546</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-192.747097959594</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1172">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</array>
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                            dictRef="cc:energy"
                            size="1172"
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13.7055 13.8341 13.9200 14.0430 14.1643 14.2143 14.2879 14.3219 14.3443 14.4831 14.5174 14.5598 14.6334 14.7711 14.8307 15.0078 15.0471 15.0662 15.2082 15.2426 15.3040 15.3540 15.3950 15.5855 15.6263 15.7743 15.8740 15.9791 16.2007 16.2391 16.4846 16.5520 16.5868 16.6985 16.7193 16.9909 17.0445 17.1777 17.3340 17.5062 17.6223 17.7869 17.9370 18.0173 18.0923 18.4263 18.4877 18.5918 18.6556 18.7478 18.8956 19.0266 19.0623 19.2420 19.4158 19.5629 19.6883 19.9230 19.9531 20.1042 20.2142 20.3440 20.5364 20.6837 20.7011 20.9122 21.0411 21.1899 21.2272 21.3622 21.4594 21.5877 21.7370 21.8344 21.9515 22.0949 22.2419 22.2837 22.3849 22.5340 22.6192 22.9029 22.9965 23.1066 23.1851 23.3248 23.4092 23.5022 23.5828 23.7483 23.8674 24.0580 24.1443 24.5796 24.7471 24.8094 24.9174 25.1052 25.1741 25.1991 25.3690 25.4786 25.6999 25.7659 25.9594 26.0410 26.0997 26.1741 26.3676 26.4519 26.5543 26.6863 26.7782 26.9606 27.0074 27.1678 27.3232 27.3274 27.4896 27.6578 27.8216 27.9049 28.0310 28.2423 28.2959 28.3410 28.4697 28.6189 28.7117 28.8574 28.9550 29.1129 29.1897 29.3206 29.4803 29.5839 29.6893 29.8018 29.8848 30.0301 30.1855 30.3923 30.4469 30.6393 30.7096 30.7564 30.8554 31.0093 31.0253 31.3041 31.4332 31.5963 31.6785 31.8878 31.9522 32.0864 32.1815 32.3651 32.4196 32.7104 32.9342 33.1101 33.2346 33.5454 33.6537 33.9097 34.0313 34.1193 34.4320 34.7483 34.8804 34.9925 35.1020 35.2334 35.4340 35.5824 35.6168 35.7596 35.9365 36.1094 36.2129 36.4005 36.6190 36.8114 36.9486 37.0942 37.2979 37.3659 37.4591 37.6068 37.7934 37.9118 37.9663 38.0396 38.2655 38.5427 38.7676 38.8823 39.1429 39.1658 39.2899 39.4018 39.4337 39.5502 39.7371 39.8017 40.0248 40.1776 40.3086 40.4401 40.5070 40.8185 40.8619 41.0400 41.0814 41.1368 41.2662 41.3655 41.4027 41.4773 41.6186 41.6787 41.8892 41.9177 41.9818 42.1173 42.2757 42.3455 42.5510 42.6245 42.7025 42.9931 43.1451 43.2280 43.2918 43.3631 43.4937 43.6848 43.7592 43.7836 43.9322 44.0794 44.2329 44.3190 44.3761 44.5375 44.5595 44.6193 44.6928 44.7664 44.9104 44.9694 45.0747 45.1414 45.2238 45.3680 45.6268 45.6941 45.9371 46.1030 46.2250 46.2839 46.5045 46.6966 46.8618 47.0800 47.1147 47.2541 47.3928 47.6537 47.7021 47.9288 48.1921 48.2391 48.2830 48.5418 48.6742 48.7084 48.8498 48.9644 49.0349 49.2092 49.3403 49.4194 49.5271 49.7216 50.0067 50.0803 50.3605 50.6074 50.7849 50.8881 51.1188 51.2961 51.5149 51.8159 51.8577 52.0311 52.3040 52.4579 52.5230 52.6995 53.0305 53.2352 53.5459 53.5925 53.6425 53.8354 54.1319 54.2053 54.3362 54.5424 54.6951 54.7988 54.8375 54.9640 54.9659 55.1196 55.2765 55.3442 55.4838 55.6844 55.7274 55.9116 56.0694 56.3937 56.5192 56.5827 56.7633 57.0268 57.2400 57.4668 57.5570 57.8475 57.9334 58.2090 58.7010 58.8124 59.2253 59.4905 59.6159 59.8023 59.8822 60.2260 60.4931 60.6267 60.8815 61.2172 61.3713 61.6096 62.0439 62.1178 62.1441 62.4625 62.4990 62.7132 62.7873 62.9962 63.2150 63.2751 63.4808 63.7392 63.8379 64.0998 64.1547 64.2683 64.4790 64.7238 64.7944 65.0260 65.2272 65.4123 65.6708 66.0220 66.1200 66.3953 66.4832 66.8588 67.1307 67.2098 67.6014 67.9638 68.0654 68.4094 68.5400 68.9706 69.2641 69.4279 69.6166 69.7124 70.5255 70.6748 71.6073 71.7410 71.8612 71.9906 72.2077 72.2471 72.2691 72.4154 72.5361 72.6015 72.9391 73.0430 73.4983 73.7069 73.8175 73.9428 74.6163 74.9737 75.1655 75.3163 75.4023 75.7188 76.0949 76.1864 76.3592 76.5737 76.6745 76.7764 77.0221 77.2232 77.3197 77.4034 77.4111 77.5089 77.5941 77.6675 77.7822 78.0158 78.0543 78.1578 78.4302 78.7755 78.8808 78.9219 78.9455 79.0224 79.1683 79.3162 79.6446 79.7273 79.8198 79.9555 80.3405 80.4638 80.6693 80.8074 80.9757 81.0848 81.2043 81.3779 81.6037 81.7092 81.7216 81.8880 81.9669 82.1369 82.1771 82.2721 82.4757 82.5975 82.6386 82.7994 82.8789 83.1158 83.3642 83.4193 83.5380 83.6010 83.7456 83.8649 84.0475 84.1400 84.4605 84.5431 84.6653 84.7540 84.8612 84.9177 85.0010 85.1512 85.1774 85.4235 85.6007 85.8210 85.8905 85.9463 86.1487 86.2669 86.3868 86.7342 86.7919 87.4558 87.6782 87.7557 87.9708 88.1279 88.2898 88.4410 88.6240 88.7714 88.9441 89.0683 89.1660 89.2636 89.3086 89.3368 89.3968 89.5312 89.7465 89.9481 90.0985 90.2034 90.3606 90.4630 90.8446 91.1317 91.2544 91.4580 91.5930 91.9600 92.6396 92.6821 92.7631 92.8087 92.8580 92.9092 92.9621 92.9806 93.0140 93.2280 93.2938 93.5046 93.6030 93.6835 94.0236 94.0770 94.3076 94.7891 94.8327 95.3859 95.5054 95.5760 95.9245 96.3516 96.4415 96.4904 96.7221 96.7649 96.9379 96.9545 97.1175 97.2362 97.3100 97.3366 97.5121 97.5669 97.7123 97.8208 98.0254 98.1552 98.2729 98.7005 98.8430 98.9547 99.1782 99.3639 99.4853 99.9030 99.9498 100.1905 100.3681 100.4988 100.5444 100.6542 100.7326 100.7602 101.1618 101.2901 101.6818 101.7320 101.8326 101.8542 102.2564 102.2728 103.0307 103.1110 103.2122 103.3208 103.4894 103.5715 103.7839 103.8276 104.3051 104.5721 104.6951 105.0276 105.0462 105.3510 105.7117 105.8701 105.9557 106.0729 106.1283 106.3221 106.3760 106.4395 106.4985 106.9182 106.9959 107.0711 107.2218 107.3162 107.4480 107.5439 107.6070 107.6287 107.6889 107.9415 108.1909 108.3944 108.8134 108.9690 109.0534 109.2699 109.4690 109.6141 110.0634 110.3691 111.3982 111.4309 111.8407 111.9210 112.0969 112.2842 112.5568 112.5954 112.6444 112.6708 112.7191 112.7659 112.8425 113.3502 113.9615 114.0562 114.0708 114.1600 114.3267 114.4092 114.5289 114.8245 115.1628 115.7837 115.9379 116.3921 116.4267 116.7124 116.7915 117.0361 117.0652 117.0810 117.2592 117.3084 117.3541 117.3995 117.8380 118.0298 118.3506 118.3566 118.4375 118.4599 118.5355 118.5624 118.7321 118.9246 119.1457 119.4769 119.5980 119.6442 120.2473 120.4686 120.5117 120.5773 121.0719 121.2669 121.4974 122.5346 122.6262 123.0937 124.2908 124.3454 124.7947 124.8362 125.1108 125.2557 125.3719 125.5375 125.9221 126.0913 126.1322 126.2934 126.3675 126.4477 126.6424 126.7513 126.7853 126.8930 128.2923 128.4060 129.9133 129.9654 130.2514 130.7606 130.9011 131.1751 131.2742 131.4694 131.5006 131.6213 131.8288 132.2437 132.6519 132.7109 132.8317 132.8825 133.0466 133.2497 134.4348 134.4489 136.4731 136.5248 136.6161 136.6240 137.3206 137.3303 137.3474 137.5320 138.2730 138.3219 138.3952 138.4675 138.5450 138.6576 138.7502 138.7724 138.8958 139.0509 139.1701 139.4495 139.5095 139.5577 139.6831 139.7391 141.8242 141.8800 142.1961 142.4362 142.5457 142.7608 143.0189 143.2702 143.7572 143.8820 144.3234 144.4873 145.0189 145.2641 145.6908 145.7026 146.1843 146.1896 146.6236 146.6322 146.6929 146.8851 146.9464 147.0849 147.2689 147.3892 147.4511 147.5678 147.5932 147.6918 147.9143 148.0176 148.1587 148.2619 148.4054 148.9923 149.6435 150.0298 151.1190 151.2420 151.3114 151.4732 151.9287 152.0849 152.3901 152.6984 153.0735 153.0942 153.1545 153.2075 153.2524 153.2931 154.4149 154.4377 154.7398 154.8471 155.2123 155.2210 155.7549 155.8543 155.9275 156.2984 156.6835 156.8918 157.0018 157.2488 159.1935 159.6641 160.4278 160.6579 160.7939 160.8911 162.1098 162.2471 162.7119 162.7320 163.4377 163.5178 166.7306 166.7954 167.1958 167.3213 167.3609 167.8244 169.2037 169.3346 170.7145 170.7389 171.4625 171.7070 172.3100 172.3301 175.0759 175.1870 178.1839 178.8062 178.8425 179.2501 181.3463 182.3327 182.4429 183.0062 183.1029 183.1502 183.8674 183.9581 184.7629 185.1677 185.3934 185.5387 186.3468 186.4912 187.0917 187.1588 187.3116 187.4164 188.7137 188.7344 188.8398 189.1750 189.2299 190.3754 190.4620 190.5710 190.6933 190.7414 190.8148 191.0771 191.2092 192.5719 193.8305 194.9030 195.9542 196.5474 198.1456 198.1700 198.5067 198.5451 198.9591 200.0426 201.3637 201.4624 202.1905 202.4667 204.5031 215.8155 215.8446 229.2046 229.6433 231.1377 231.4271 246.9755 247.0433 247.1476 247.1700 249.3719 258.3811 258.5556 259.1327 264.2105 442.2275 442.5272 520.2048 520.7170 558.5682 614.4187 617.1957 628.2785 629.1389 631.2076 631.7791 634.1262 634.6615 636.5144 637.0051 642.0726 642.0802 642.1688 642.1924 653.7755 654.3421 1200.0980 1200.2128 1201.3628 1201.8818 1207.4135 1207.4247</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="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S S P P O O O O O O 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="47">-0.064717 -0.444310 -0.448917 0.759530 0.766868 -0.337145 -0.352097 -0.337665 -0.338296 -0.337983 -0.340030 0.034262 0.038419 0.232182 0.238275 -0.122950 -0.141096 -0.138037 -0.141496 -0.164542 -0.170525 -0.177290 -0.180888 -0.117930 -0.117261 -0.115680 -0.116329 0.145531 0.147427 0.135028 0.134474 0.151146 0.153802 0.150343 0.147678 0.127752 0.129262 0.112606 0.125115 0.111156 0.129438 0.125564 0.111860 0.129248 0.113711 0.127752 0.126757</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S S P P O O O O O O 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="47">16.0647 16.4443 16.4489 14.2405 14.2331 8.3371 8.3521 8.3377 8.3383 8.3380 8.3400 5.9657 5.9616 5.7678 5.7617 6.1230 6.1411 6.1380 6.1415 6.1645 6.1705 6.1773 6.1809 6.1179 6.1173 6.1157 6.1163 0.8545 0.8526 0.8650 0.8655 0.8489 0.8462 0.8497 0.8523 0.8722 0.8707 0.8874 0.8749 0.8888 0.8706 0.8744 0.8881 0.8708 0.8863 0.8722 0.8732</array>
                     <array dataType="xsd:double" dictRef="o:za" size="47">16.0000 16.0000 16.0000 15.0000 15.0000 8.0000 8.0000 8.0000 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 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="47">-0.0647 -0.4443 -0.4489 0.7595 0.7669 -0.3371 -0.3521 -0.3377 -0.3383 -0.3380 -0.3400 0.0343 0.0384 0.2322 0.2383 -0.1230 -0.1411 -0.1380 -0.1415 -0.1645 -0.1705 -0.1773 -0.1809 -0.1179 -0.1173 -0.1157 -0.1163 0.1455 0.1474 0.1350 0.1345 0.1511 0.1538 0.1503 0.1477 0.1278 0.1293 0.1126 0.1251 0.1112 0.1294 0.1256 0.1119 0.1292 0.1137 0.1278 0.1268</array>
                     <array dataType="xsd:double" dictRef="o:va" size="47">2.2959 1.9882 1.9875 5.4854 5.4897 2.1178 2.1029 2.1010 2.1065 2.1034 2.1095 3.7133 3.7480 3.7361 3.7192 3.9575 3.9287 3.9779 3.9686 3.9693 4.0322 4.0245 4.0314 3.8408 3.8483 3.8432 3.8451 0.9974 0.9931 1.0139 1.0138 1.0078 1.0055 0.9981 1.0012 0.9883 0.9905 0.9995 0.9848 0.9999 0.9907 0.9855 1.0001 0.9910 0.9992 0.9912 0.9865</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="47">2.2959 1.9882 1.9875 5.4854 5.4897 2.1178 2.1029 2.1010 2.1065 2.1034 2.1095 3.7133 3.7480 3.7361 3.7192 3.9575 3.9287 3.9779 3.9686 3.9693 4.0322 4.0245 4.0314 3.8408 3.8483 3.8432 3.8451 0.9974 0.9931 1.0139 1.0138 1.0078 1.0055 0.9981 1.0012 0.9883 0.9905 0.9995 0.9848 0.9999 0.9907 0.9855 1.0001 0.9910 0.9992 0.9912 0.9865</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="47">0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 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">0.9409 0.9935 1.8323 1.8197 1.1105 1.1981 1.2117 1.1239 1.2134 1.2045 0.8876 0.8142 0.8662 0.8707 0.8691 0.8662 1.3362 1.3668 1.3269 1.3649 1.3528 1.4127 1.4006 1.4026 1.4639 0.9833 1.4539 0.9831 1.4442 0.9832 1.4422 0.9791 0.9658 0.9665 0.9836 0.9884 0.9764 0.9766 0.9755 0.9750 0.9780 0.9768 0.9756 0.9775 0.9767 0.9774 0.9771 0.9754</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="48">0 11 0 12 1 3 2 4 3 5 3 7 3 8 4 6 4 9 4 10 5 13 6 14 7 23 8 24 9 25 10 26 11 15 11 17 12 16 12 18 13 19 13 21 14 20 14 22 15 19 15 27 16 20 16 28 17 21 17 29 18 22 18 30 19 31 20 32 21 33 22 34 23 35 23 36 23 37 24 38 24 39 24 40 25 41 25 42 25 43 26 44 26 45 26 46</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.023599095</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2950.760334811380</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-0.88524 0.48371 -0.40153 10.36081 -9.19126 1.16955 1.99375 -1.44297 0.55079</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.35367</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.44076</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
