<?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="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S P O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="49">1 1 2 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.0197"
                        y3="-1.687513"
                        z3="-0.021702"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.194798"
                        y3="-0.092644"
                        z3="-2.113983"/>
                  <atom elementType="P"
                        id="a3"
                        x3="1.518733"
                        y3="-0.266391"
                        z3="-0.319889"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.422808"
                        y3="1.040332"
                        z3="-2.006755"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.877231"
                        y3="1.032219"
                        z3="0.353385"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.552872"
                        y3="-0.747063"
                        z3="0.803378"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.601826"
                        y3="0.462702"
                        z3="-0.16796"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.027436"
                        y3="-0.497018"
                        z3="0.855466"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.556212"
                        y3="-0.566361"
                        z3="0.884711"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.202975"
                        y3="0.803206"
                        z3="1.046239"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.685304"
                        y3="1.758994"
                        z3="-0.01925"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.165299"
                        y3="1.802542"
                        z3="-0.0227"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.427569"
                        y3="-0.160664"
                        z3="2.216172"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.748906"
                        y3="0.199525"
                        z3="-1.168735"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.170158"
                        y3="-1.199303"
                        z3="-1.313079"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.998821"
                        y3="2.385245"
                        z3="-0.138637"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.768161"
                        y3="-1.465423"
                        z3="0.50309"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.042031"
                        y3="3.17215"
                        z3="0.62018"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.527675"
                        y3="-2.944148"
                        z3="0.302255"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.475005"
                        y3="2.7120"
                        z3="0.400262"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.931315"
                        y3="-3.640357"
                        z3="1.515366"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.669806"
                        y3="-1.484405"
                        z3="0.573895"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.902817"
                        y3="-1.023776"
                        z3="-0.046431"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.857086"
                        y3="-1.235642"
                        z3="1.693435"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.288648"
                        y3="0.710791"
                        z3="0.980257"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.987424"
                        y3="1.209018"
                        z3="2.03877"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.062081"
                        y3="2.769789"
                        z3="0.149672"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.040476"
                        y3="1.44793"
                        z3="-1.006094"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.802031"
                        y3="2.241594"
                        z3="0.911054"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.801902"
                        y3="2.432398"
                        z3="-0.828533"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.813577"
                        y3="0.769414"
                        z3="2.633144"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.342814"
                        y3="-0.077128"
                        z3="2.153424"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.660632"
                        y3="-0.9578"
                        z3="2.922703"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.670487"
                        y3="-1.25481"
                        z3="-2.278822"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.940861"
                        y3="-1.971388"
                        z3="-1.301465"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.012534"
                        y3="2.827922"
                        z3="-0.002087"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.21937"
                        y3="2.371803"
                        z3="-1.207991"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.244402"
                        y3="-1.022412"
                        z3="-0.373412"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.414121"
                        y3="-1.288402"
                        z3="1.362694"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.799059"
                        y3="3.172351"
                        z3="1.686129"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.936342"
                        y3="4.207899"
                        z3="0.285034"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.499079"
                        y3="-3.385128"
                        z3="0.064391"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.900414"
                        y3="-3.101674"
                        z3="-0.579536"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.173497"
                        y3="3.394103"
                        z3="0.885283"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.660142"
                        y3="1.720396"
                        z3="0.814301"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.725581"
                        y3="2.684373"
                        z3="-0.661692"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.824382"
                        y3="-4.710571"
                        z3="1.335469"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.942121"
                        y3="-3.254607"
                        z3="1.767164"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.568508"
                        y3="-3.515294"
                        z3="2.39308"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
               </bondArray>
               <formula concise="C14H28NO3PS2">
                  <atomArray count="14 28 1 3 1 2" elementType="C H N O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.2584609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,13,18,19,10,11,9,12,16,17,15,8,14,7,4,5,6,3,2,1/E:(1,2)(4,5)(10,11)(17,18)/CRV:14.3,16.1,19.4,20.1/rA:49nSS1P4O1OONCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s8;s9;s10;s7s11;s8;s4s7;s1s14;s5;s6;s16;s17;s18;s19;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.0197,-1.6875,-.0217;2.1948,-.0926,-2.114;1.5187,-.2664,-.3199;-1.4228,1.0403,-2.0068;.8772,1.0322,.3534;2.5529,-.7471,.8034;-2.6018,.4627,-.168;-3.0274,-.497,.8555;-4.5562,-.5664,.8847;-5.203,.8032,1.0462;-4.6853,1.759,-.0192;-3.1653,1.8025,-.0227;-2.4276,-.1607,2.2162;-1.7489,.1995,-1.1687;-1.1702,-1.1993,-1.3131;.9988,2.3852,-.1386;3.7682,-1.4654,.5031;2.042,3.1721,.6202;3.5277,-2.9441,.3023;3.475,2.712,.4003;2.9313,-3.6404,1.5154;-2.6698,-1.4844,.5739;-4.9028,-1.0238,-.0464;-4.8571,-1.2356,1.6934;-6.2886,.7108,.9803;-4.9874,1.209,2.0388;-5.0621,2.7698,.1497;-5.0405,1.4479,-1.0061;-2.802,2.2416,.9111;-2.8019,2.4324,-.8285;-2.8136,.7694,2.6331;-1.3428,-.0771,2.1534;-2.6606,-.9578,2.9227;-.6705,-1.2548,-2.2788;-1.9409,-1.9714,-1.3015;.0125,2.8279,-.0021;1.2194,2.3718,-1.208;4.2444,-1.0224,-.3734;4.4141,-1.2884,1.3627;1.7991,3.1724,1.6861;1.9363,4.2079,.285;4.4991,-3.3851,.0644;2.9004,-3.1017,-.5795;4.1735,3.3941,.8853;3.6601,1.7204,.8143;3.7256,2.6844,-.6617;2.8244,-4.7106,1.3355;1.9421,-3.2546,1.7672;3.5685,-3.5153,2.3931;</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">1343</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">190</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1076</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2477.9533049731 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.679e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.627 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">2.118 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.778 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="0.01970021"
                                 y3="-1.68751333"
                                 z3="-0.02170152">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.19479776"
                                 y3="-0.09264368"
                                 z3="-2.11398301">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="1.51873259"
                                 y3="-0.26639101"
                                 z3="-0.31988881">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.422808"
                                 y3="1.04033241"
                                 z3="-2.00675487">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.87723095"
                                 y3="1.03221935"
                                 z3="0.35338519">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.5528716"
                                 y3="-0.74706334"
                                 z3="0.80337771">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.60182635"
                                 y3="0.46270197"
                                 z3="-0.16796039">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.02743591"
                                 y3="-0.49701828"
                                 z3="0.85546599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.55621165"
                                 y3="-0.5663606"
                                 z3="0.88471141">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.20297485"
                                 y3="0.80320605"
                                 z3="1.04623869">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.68530398"
                                 y3="1.7589937"
                                 z3="-0.01924985">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.1652989"
                                 y3="1.80254242"
                                 z3="-0.02270041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.42756869"
                                 y3="-0.16066409"
                                 z3="2.21617181">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.74890581"
                                 y3="0.19952453"
                                 z3="-1.16873543">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.17015849"
                                 y3="-1.19930346"
                                 z3="-1.31307927">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.99882133"
                                 y3="2.38524513"
                                 z3="-0.13863681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.7681609"
                                 y3="-1.46542311"
                                 z3="0.50308964">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.04203112"
                                 y3="3.17214994"
                                 z3="0.6201797">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.52767471"
                                 y3="-2.94414822"
                                 z3="0.30225503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.47500451"
                                 y3="2.71199986"
                                 z3="0.40026233">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.93131511"
                                 y3="-3.64035728"
                                 z3="1.51536583">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.66980624"
                                 y3="-1.48440488"
                                 z3="0.57389536">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.90281706"
                                 y3="-1.02377594"
                                 z3="-0.04643099">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.85708613"
                                 y3="-1.23564214"
                                 z3="1.69343505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.28864829"
                                 y3="0.71079089"
                                 z3="0.98025715">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.98742387"
                                 y3="1.2090175"
                                 z3="2.03877043">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.06208085"
                                 y3="2.76978854"
                                 z3="0.14967246">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.04047584"
                                 y3="1.44792962"
                                 z3="-1.0060936">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.80203102"
                                 y3="2.24159438"
                                 z3="0.9110544">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.80190242"
                                 y3="2.43239782"
                                 z3="-0.82853305">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.81357727"
                                 y3="0.76941384"
                                 z3="2.6331437">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.34281396"
                                 y3="-0.07712773"
                                 z3="2.15342414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.66063151"
                                 y3="-0.95779988"
                                 z3="2.92270296">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.67048701"
                                 y3="-1.25481001"
                                 z3="-2.27882244">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.94086096"
                                 y3="-1.97138821"
                                 z3="-1.30146519">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.01253369"
                                 y3="2.82792161"
                                 z3="-0.0020869">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.21937032"
                                 y3="2.37180279"
                                 z3="-1.20799061">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.24440215"
                                 y3="-1.02241227"
                                 z3="-0.37341224">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.41412106"
                                 y3="-1.28840248"
                                 z3="1.36269414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.799059"
                                 y3="3.17235062"
                                 z3="1.68612911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.93634191"
                                 y3="4.20789884"
                                 z3="0.28503403">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.49907882"
                                 y3="-3.38512773"
                                 z3="0.06439064">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.90041362"
                                 y3="-3.10167393"
                                 z3="-0.57953566">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.17349672"
                                 y3="3.39410345"
                                 z3="0.88528257">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.66014189"
                                 y3="1.72039596"
                                 z3="0.81430062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.72558065"
                                 y3="2.68437262"
                                 z3="-0.66169161">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.82438235"
                                 y3="-4.71057051"
                                 z3="1.33546884">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.94212099"
                                 y3="-3.25460732"
                                 z3="1.76716425">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.5685076"
                                 y3="-3.51529364"
                                 z3="2.39308039">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                        </bondArray>
                        <formula concise="C14H28NO3PS2">
                           <atomArray count="14 28 1 3 1 2" elementType="C H N O P S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.2584609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,13,18,19,10,11,9,12,16,17,15,8,14,7,4,5,6,3,2,1/E:(1,2)(4,5)(10,11)(17,18)/CRV:14.3,16.1,19.4,20.1/rA:49nSS1P4O1OONCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s8;s9;s10;s7s11;s8;s4s7;s1s14;s5;s6;s16;s17;s18;s19;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.0197,-1.6875,-.0217;2.1948,-.0926,-2.114;1.5187,-.2664,-.3199;-1.4228,1.0403,-2.0068;.8772,1.0322,.3534;2.5529,-.7471,.8034;-2.6018,.4627,-.168;-3.0274,-.497,.8555;-4.5562,-.5664,.8847;-5.203,.8032,1.0462;-4.6853,1.759,-.0192;-3.1653,1.8025,-.0227;-2.4276,-.1607,2.2162;-1.7489,.1995,-1.1687;-1.1702,-1.1993,-1.3131;.9988,2.3852,-.1386;3.7682,-1.4654,.5031;2.042,3.1721,.6202;3.5277,-2.9441,.3023;3.475,2.712,.4003;2.9313,-3.6404,1.5154;-2.6698,-1.4844,.5739;-4.9028,-1.0238,-.0464;-4.8571,-1.2356,1.6934;-6.2886,.7108,.9803;-4.9874,1.209,2.0388;-5.0621,2.7698,.1497;-5.0405,1.4479,-1.0061;-2.802,2.2416,.9111;-2.8019,2.4324,-.8285;-2.8136,.7694,2.6331;-1.3428,-.0771,2.1534;-2.6606,-.9578,2.9227;-.6705,-1.2548,-2.2788;-1.9409,-1.9714,-1.3015;.0125,2.8279,-.0021;1.2194,2.3718,-1.208;4.2444,-1.0224,-.3734;4.4141,-1.2884,1.3627;1.7991,3.1724,1.6861;1.9363,4.2079,.285;4.4991,-3.3851,.0644;2.9004,-3.1017,-.5795;4.1735,3.3941,.8853;3.6601,1.7204,.8143;3.7256,2.6844,-.6617;2.8244,-4.7106,1.3355;1.9421,-3.2546,1.7672;3.5685,-3.5153,2.3931;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.0197"
                        y3="-1.687513"
                        z3="-0.021702"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.194798"
                        y3="-0.092644"
                        z3="-2.113983"/>
                  <atom elementType="P"
                        id="a3"
                        x3="1.518733"
                        y3="-0.266391"
                        z3="-0.319889"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.422808"
                        y3="1.040332"
                        z3="-2.006755"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.877231"
                        y3="1.032219"
                        z3="0.353385"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.552872"
                        y3="-0.747063"
                        z3="0.803378"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.601826"
                        y3="0.462702"
                        z3="-0.16796"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.027436"
                        y3="-0.497018"
                        z3="0.855466"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.556212"
                        y3="-0.566361"
                        z3="0.884711"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.202975"
                        y3="0.803206"
                        z3="1.046239"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.685304"
                        y3="1.758994"
                        z3="-0.01925"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.165299"
                        y3="1.802542"
                        z3="-0.0227"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.427569"
                        y3="-0.160664"
                        z3="2.216172"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.748906"
                        y3="0.199525"
                        z3="-1.168735"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.170158"
                        y3="-1.199303"
                        z3="-1.313079"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.998821"
                        y3="2.385245"
                        z3="-0.138637"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.768161"
                        y3="-1.465423"
                        z3="0.50309"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.042031"
                        y3="3.17215"
                        z3="0.62018"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.527675"
                        y3="-2.944148"
                        z3="0.302255"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.475005"
                        y3="2.7120"
                        z3="0.400262"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.931315"
                        y3="-3.640357"
                        z3="1.515366"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.669806"
                        y3="-1.484405"
                        z3="0.573895"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.902817"
                        y3="-1.023776"
                        z3="-0.046431"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.857086"
                        y3="-1.235642"
                        z3="1.693435"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.288648"
                        y3="0.710791"
                        z3="0.980257"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.987424"
                        y3="1.209018"
                        z3="2.03877"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.062081"
                        y3="2.769789"
                        z3="0.149672"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.040476"
                        y3="1.44793"
                        z3="-1.006094"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.802031"
                        y3="2.241594"
                        z3="0.911054"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.801902"
                        y3="2.432398"
                        z3="-0.828533"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.813577"
                        y3="0.769414"
                        z3="2.633144"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.342814"
                        y3="-0.077128"
                        z3="2.153424"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.660632"
                        y3="-0.9578"
                        z3="2.922703"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.670487"
                        y3="-1.25481"
                        z3="-2.278822"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.940861"
                        y3="-1.971388"
                        z3="-1.301465"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.012534"
                        y3="2.827922"
                        z3="-0.002087"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.21937"
                        y3="2.371803"
                        z3="-1.207991"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.244402"
                        y3="-1.022412"
                        z3="-0.373412"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.414121"
                        y3="-1.288402"
                        z3="1.362694"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.799059"
                        y3="3.172351"
                        z3="1.686129"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.936342"
                        y3="4.207899"
                        z3="0.285034"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.499079"
                        y3="-3.385128"
                        z3="0.064391"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.900414"
                        y3="-3.101674"
                        z3="-0.579536"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.173497"
                        y3="3.394103"
                        z3="0.885283"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.660142"
                        y3="1.720396"
                        z3="0.814301"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.725581"
                        y3="2.684373"
                        z3="-0.661692"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.824382"
                        y3="-4.710571"
                        z3="1.335469"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.942121"
                        y3="-3.254607"
                        z3="1.767164"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.568508"
                        y3="-3.515294"
                        z3="2.39308"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
               </bondArray>
               <formula concise="C14H28NO3PS2">
                  <atomArray count="14 28 1 3 1 2" elementType="C H N O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.2584609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,13,18,19,10,11,9,12,16,17,15,8,14,7,4,5,6,3,2,1/E:(1,2)(4,5)(10,11)(17,18)/CRV:14.3,16.1,19.4,20.1/rA:49nSS1P4O1OONCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s8;s9;s10;s7s11;s8;s4s7;s1s14;s5;s6;s16;s17;s18;s19;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.0197,-1.6875,-.0217;2.1948,-.0926,-2.114;1.5187,-.2664,-.3199;-1.4228,1.0403,-2.0068;.8772,1.0322,.3534;2.5529,-.7471,.8034;-2.6018,.4627,-.168;-3.0274,-.497,.8555;-4.5562,-.5664,.8847;-5.203,.8032,1.0462;-4.6853,1.759,-.0192;-3.1653,1.8025,-.0227;-2.4276,-.1607,2.2162;-1.7489,.1995,-1.1687;-1.1702,-1.1993,-1.3131;.9988,2.3852,-.1386;3.7682,-1.4654,.5031;2.042,3.1721,.6202;3.5277,-2.9441,.3023;3.475,2.712,.4003;2.9313,-3.6404,1.5154;-2.6698,-1.4844,.5739;-4.9028,-1.0238,-.0464;-4.8571,-1.2356,1.6934;-6.2886,.7108,.9803;-4.9874,1.209,2.0388;-5.0621,2.7698,.1497;-5.0405,1.4479,-1.0061;-2.802,2.2416,.9111;-2.8019,2.4324,-.8285;-2.8136,.7694,2.6331;-1.3428,-.0771,2.1534;-2.6606,-.9578,2.9227;-.6705,-1.2548,-2.2788;-1.9409,-1.9714,-1.3015;.0125,2.8279,-.0021;1.2194,2.3718,-1.208;4.2444,-1.0224,-.3734;4.4141,-1.2884,1.3627;1.7991,3.1724,1.6861;1.9363,4.2079,.285;4.4991,-3.3851,.0644;2.9004,-3.1017,-.5795;4.1735,3.3941,.8853;3.6601,1.7204,.8143;3.7256,2.6844,-.6617;2.8244,-4.7106,1.3355;1.9421,-3.2546,1.7672;3.5685,-3.5153,2.3931;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="6">S P O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="6"
                            units="nonsi:angstrom">2.4900 2.1200 1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2787</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2572.3819</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1351.1852</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  2.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.6s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1968.77403456</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2477.95330497</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4446.72733954</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7636.47535062</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3189.74801108</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03567254</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3931.54871019</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1962.77467563</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00305657</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">95.000075568014</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">95.000075568014</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">190.000151136028</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-137.079891754274</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
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18.5105 18.5967 18.7448 18.8932 19.0112 19.3722 19.4860 19.5890 19.7671 20.0124 20.0730 20.2069 20.4174 20.5573 20.7715 20.8949 21.0786 21.2271 21.6436 21.7001 21.8013 22.0521 22.1333 22.6139 22.7069 22.8021 22.9535 23.1287 23.3172 23.3265 23.4328 23.5921 23.6419 23.7118 24.0828 24.3545 24.4048 24.4690 24.5594 24.8877 24.9210 25.1528 25.2945 25.5139 25.6586 25.9715 26.2148 26.2940 26.4550 26.6444 26.7931 26.8586 26.9938 27.1843 27.2443 27.6154 27.6402 27.8333 28.0115 28.1303 28.2450 28.3698 28.5102 28.5128 28.7178 28.9342 28.9892 29.1268 29.3100 29.5604 29.7746 29.8273 30.1106 30.1894 30.2761 30.4449 30.6407 30.7008 31.0497 31.1864 31.2947 31.3524 31.3646 31.5717 31.7306 31.8020 31.9159 31.9733 32.2190 32.3781 32.5711 32.6146 32.6659 32.7843 32.9812 33.1004 33.1858 33.2066 33.6141 33.6875 33.8402 34.1175 34.1580 34.3862 34.4433 34.6173 34.7207 34.8051 35.0150 35.1201 35.1853 35.2708 35.4520 35.5399 35.6652 35.8134 35.9473 36.0354 36.1342 36.3209 36.6137 36.8467 36.9296 37.1137 37.2963 37.4923 37.6141 37.7265 37.8382 38.0034 38.1970 38.3358 38.5634 38.6518 38.8241 39.0540 39.1163 39.3662 39.6004 39.7412 39.8124 39.8413 39.9405 40.2492 40.3374 40.5036 40.7632 40.8778 41.0910 41.1828 41.2574 41.3956 41.5519 41.6529 41.7216 41.8709 41.9397 42.1236 42.2578 42.4432 42.5749 42.5829 42.6461 42.7360 42.8456 42.9675 42.9896 43.1375 43.3217 43.4375 43.4984 43.6348 43.6953 43.8925 43.9829 44.1755 44.4094 44.4620 44.5341 44.7907 44.8272 44.8739 45.0808 45.2571 45.3735 45.4116 45.5859 45.7363 45.7738 45.8619 46.0561 46.1596 46.4488 46.5233 46.6543 46.8151 46.9281 47.0164 47.1829 47.2824 47.4124 47.6329 47.7082 47.9061 48.0113 48.0765 48.3438 48.4563 48.7167 48.7388 48.8456 49.1023 49.1545 49.3805 49.5319 49.7190 49.7297 50.0974 50.2886 50.4281 50.7890 50.9824 51.0410 51.2765 51.4214 51.7580 52.1479 52.2405 52.5841 52.7281 52.8773 53.1221 53.6243 53.7973 54.0526 54.0888 54.4254 54.8126 54.9135 55.4204 55.5345 55.8436 56.3470 56.4541 56.7254 57.0621 57.1636 57.9497 58.1538 58.2516 58.3579 58.5793 58.6437 58.7353 59.1512 59.2104 59.4102 59.6554 59.9287 60.0041 60.3212 60.5795 60.8546 61.1048 61.4326 61.6140 61.7965 62.0873 62.1851 62.2889 62.5700 62.7234 63.1594 63.4332 63.7557 63.9464 64.1384 64.3852 64.6005 64.7578 64.9132 65.4210 65.5243 66.0570 66.2643 66.6440 66.7992 66.9222 67.1173 67.3376 67.6596 67.7894 68.3957 68.6010 68.9470 69.1738 69.4208 69.5358 69.8815 70.4660 70.5589 70.7848 70.8933 70.9585 71.0839 71.3692 71.5954 71.8076 71.9856 72.0670 72.3202 72.3638 72.6819 72.8443 73.0461 73.2449 73.2820 73.7387 73.9642 74.2325 74.4732 74.5509 74.7456 74.7647 74.9887 75.3084 75.4262 75.8147 76.0479 76.1741 76.4456 77.0474 77.1398 77.2881 77.4563 77.7998 77.9117 78.1076 78.1210 78.2679 78.4482 78.7274 79.0592 79.1342 79.2550 79.4125 79.5658 79.8801 79.9290 80.2982 80.5421 80.8525 80.9915 81.1079 81.2575 81.3002 81.4973 81.6597 81.8562 81.9726 82.3538 82.4546 82.6310 82.7940 82.9231 83.0854 83.3339 83.5691 83.6099 83.9902 84.0220 84.3342 84.4875 84.6330 84.8590 84.9942 85.0477 85.1691 85.4919 85.7485 85.8355 85.8818 85.9971 86.1149 86.3287 86.4099 86.4498 86.6203 86.6629 86.8734 87.0026 87.1763 87.2295 87.3005 87.5470 87.9414 87.9583 88.0588 88.1958 88.2354 88.4378 88.5073 88.6729 88.9220 88.9288 89.0642 89.1954 89.2592 89.4029 89.6317 89.7214 89.8839 89.9139 90.0436 90.1459 90.2156 90.3983 90.4883 90.5703 90.8210 90.9290 91.1339 91.2237 91.3140 91.4925 91.7400 91.8431 92.0950 92.1511 92.6336 92.7232 92.8697 93.1736 93.6242 93.6748 93.7391 93.8626 94.4878 94.5122 94.7533 94.9735 95.1079 95.3609 95.5600 95.6296 95.9354 96.1174 96.1975 96.2938 96.4389 96.7840 96.9254 97.0678 97.3158 97.6808 97.8511 98.0554 98.1243 98.3455 98.4962 98.7549 99.0652 99.2267 99.4751 99.6565 99.8093 100.0318 100.1754 100.2817 100.4382 100.6320 100.7117 100.8337 101.0929 101.2865 101.4425 101.6248 101.7053 101.9527 102.0346 102.1748 102.3187 102.5458 102.7101 102.8577 103.0712 103.2003 103.2827 103.4393 103.5037 103.7103 103.8514 104.0511 104.1484 104.1780 104.4927 104.5246 104.8504 105.0596 105.2172 105.2468 105.4974 105.7291 105.7844 106.0925 106.2377 106.3472 106.6143 106.9019 107.0684 107.1693 107.2199 107.2699 107.6317 107.8022 107.9588 108.1107 108.1968 108.5029 108.6679 108.9232 109.2588 109.3936 109.4479 109.7557 109.8378 109.9647 110.1895 110.2686 110.4101 110.7176 110.9308 111.0546 111.2221 111.3788 111.5087 111.8683 112.0674 112.2003 112.3446 112.4413 112.6104 112.6368 112.7687 113.0714 113.1860 113.2300 113.5216 113.6261 113.8196 113.9944 114.1521 114.1803 114.3648 114.5132 114.6810 114.8409 114.9544 115.1404 115.1616 115.2232 115.6034 115.6488 115.7668 115.9797 116.1060 116.3594 116.3850 116.6343 116.6652 117.0093 117.1009 117.2548 117.3749 117.4996 117.7952 117.9089 118.0304 118.2684 118.3566 118.7098 118.9472 119.1314 119.2331 119.5584 119.6213 119.7078 119.8720 120.0178 120.2267 120.3819 120.5145 120.7073 120.8169 120.9091 121.3786 121.4784 121.5422 121.7084 121.7838 122.0298 122.3562 122.7393 122.8297 123.3657 123.4562 123.5367 123.7790 124.1825 124.4693 124.7863 124.9709 125.1752 125.4134 125.6060 126.0557 126.1043 126.2223 126.4761 126.7785 126.8962 127.1756 127.8484 128.3342 128.4715 128.6618 128.8129 128.9115 129.0477 129.3809 129.5891 130.1130 130.3315 130.4742 130.8999 131.2892 131.4073 131.7915 132.0249 132.0528 132.0721 132.2796 132.5090 132.6879 132.8303 132.9579 133.2391 133.4450 133.8197 133.9956 134.4222 134.5342 134.8495 134.9974 135.1682 135.2077 135.4985 135.5814 135.6733 135.7143 136.1805 136.6330 136.9066 137.1974 137.3954 137.7039 137.8705 137.9648 138.3359 138.8508 138.8837 138.9711 139.4524 139.7488 140.1325 140.3596 140.4500 140.7157 140.9392 141.1166 141.4118 141.4293 141.6682 142.0311 142.7508 142.8373 143.3037 143.6223 143.9578 144.2941 144.5194 144.7907 144.8318 145.2274 145.3492 145.4965 146.0191 146.4441 146.8090 146.9085 147.0043 147.2358 148.1804 148.2834 148.4436 148.5228 148.5364 148.7798 148.9288 148.9984 149.4306 149.5582 149.6674 149.7051 150.0399 150.0758 150.2170 150.3293 150.5571 150.8177 151.2388 151.5013 151.6086 151.7372 152.0226 152.1473 152.3166 152.5895 152.8100 152.8778 153.0515 153.1002 153.1914 153.2919 153.4862 153.9301 154.0893 154.4218 154.5630 154.7740 155.0787 155.1178 155.2123 155.5088 155.6033 155.7147 156.0973 156.2662 156.4798 156.6198 156.9171 157.6494 157.7797 157.8790 158.0664 158.2031 158.4212 158.4625 158.8854 158.9639 159.1441 159.2115 160.0010 160.0657 160.5717 161.0460 161.2156 161.5626 162.0868 162.4562 163.0319 163.1372 163.5719 165.8767 166.3516 166.5780 168.8025 169.1952 170.1530 170.4527 171.5180 172.3628 174.3226 177.0526 177.6247 179.7332 182.6382 183.3240 183.6579 184.8273 186.5367 187.0906 187.5311 187.8191 188.5337 188.5709 190.1155 190.2287 190.7147 191.2113 191.4680 191.8820 192.2532 193.7674 195.4897 196.0131 196.7605 197.4533 198.1366 201.6485 202.8355 212.4120 219.0964 231.5196 247.6328 248.4224 250.3458 256.8356 259.7064 262.8066 434.1193 524.0791 536.9248 633.9894 636.8426 636.9408 637.6760 640.2509 640.7364 641.2168 641.6540 642.8856 643.2144 644.8912 646.3834 647.0616 649.5116 907.5384 1201.0064 1204.1463 1204.7801</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="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S P O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="49">-0.181318 -0.443605 0.664062 -0.560306 -0.351828 -0.378006 -0.035315 0.020458 -0.149348 -0.124402 -0.129850 -0.102247 -0.280279 0.247220 -0.080365 0.027359 0.025732 -0.083212 -0.118283 -0.272636 -0.251225 0.090002 0.081046 0.080431 0.078377 0.077483 0.077639 0.071864 0.113585 0.096426 0.097007 0.079096 0.100193 0.132326 0.156185 0.105921 0.101762 0.110143 0.116093 0.065103 0.070995 0.083256 0.062826 0.099577 0.077448 0.079252 0.094307 0.073283 0.085766</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S P O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="49">16.1813 16.4436 14.3359 8.5603 8.3518 8.3780 7.0353 5.9795 6.1493 6.1244 6.1298 6.1022 6.2803 5.7528 6.0804 5.9726 5.9743 6.0832 6.1183 6.2726 6.2512 0.9100 0.9190 0.9196 0.9216 0.9225 0.9224 0.9281 0.8864 0.9036 0.9030 0.9209 0.8998 0.8677 0.8438 0.8941 0.8982 0.8899 0.8839 0.9349 0.9290 0.9167 0.9372 0.9004 0.9226 0.9207 0.9057 0.9267 0.9142</array>
                     <array dataType="xsd:double" dictRef="o:za" size="49">16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="49">-0.1813 -0.4436 0.6641 -0.5603 -0.3518 -0.3780 -0.0353 0.0205 -0.1493 -0.1244 -0.1298 -0.1022 -0.2803 0.2472 -0.0804 0.0274 0.0257 -0.0832 -0.1183 -0.2726 -0.2512 0.0900 0.0810 0.0804 0.0784 0.0775 0.0776 0.0719 0.1136 0.0964 0.0970 0.0791 0.1002 0.1323 0.1562 0.1059 0.1018 0.1101 0.1161 0.0651 0.0710 0.0833 0.0628 0.0996 0.0774 0.0793 0.0943 0.0733 0.0858</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.2816 2.0020 5.4090 1.9221 2.0878 2.0729 3.1390 3.9539 3.9322 3.8790 3.9303 3.8597 3.9274 4.1132 3.8214 3.8255 3.8000 3.9238 3.8963 3.9220 3.9283 1.0091 1.0143 1.0131 1.0126 1.0058 1.0145 1.0127 0.9915 1.0435 1.0007 1.0319 1.0057 1.0414 0.9976 0.9957 1.0197 1.0172 0.9934 1.0122 1.0109 1.0155 1.0232 1.0077 1.0095 1.0085 1.0049 1.0066 1.0018</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.2816 2.0020 5.4090 1.9221 2.0878 2.0729 3.1390 3.9539 3.9322 3.8790 3.9303 3.8597 3.9274 4.1132 3.8214 3.8255 3.8000 3.9238 3.8963 3.9220 3.9283 1.0091 1.0143 1.0131 1.0126 1.0058 1.0145 1.0127 0.9915 1.0435 1.0007 1.0319 1.0057 1.0414 0.9976 0.9957 1.0197 1.0172 0.9934 1.0122 1.0109 1.0155 1.0232 1.0077 1.0095 1.0085 1.0049 1.0066 1.0018</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="49">-0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -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="49">1.1119 0.9285 1.7868 1.1856 1.1686 1.7930 0.8177 0.8219 0.9360 0.8555 1.3291 0.9474 0.9510 0.9962 0.9303 1.0089 1.0079 0.9273 1.0089 1.0079 0.9520 1.0072 1.0136 0.9919 0.9918 0.9859 0.9897 0.9949 0.9238 0.9963 0.9669 0.9829 0.9840 0.9754 0.9665 0.9934 0.9745 0.9304 1.0009 0.9970 0.9421 0.9940 0.9983 0.9962 0.9860 0.9939 0.9960 0.9869 0.9919</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="49">0 2 0 14 1 2 2 4 2 5 3 13 4 15 5 16 6 7 6 11 6 13 7 8 7 12 7 21 8 9 8 22 8 23 9 10 9 24 9 25 10 11 10 26 10 27 11 28 11 29 12 30 12 31 12 32 13 14 14 33 14 34 15 17 15 35 15 36 16 18 16 37 16 38 17 19 17 39 17 40 18 20 18 41 18 42 19 43 19 44 19 45 20 46 20 47 20 48</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.028726788</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1968.802761351237</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-8.45909 7.21673 -1.24236 4.16150 -4.75347 -0.59197 16.37502 -14.08509 2.28993</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.67164</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.79077</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
