<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S S P P O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="47">1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.045601"
                        y3="-2.30828"
                        z3="1.13661"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-6.870791"
                        y3="-1.131066"
                        z3="0.733616"/>
                  <atom elementType="S"
                        id="a3"
                        x3="6.705902"
                        y3="-0.943021"
                        z3="0.037953"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-6.151935"
                        y3="0.498112"
                        z3="0.035999"/>
                  <atom elementType="P"
                        id="a5"
                        x3="6.118433"
                        y3="0.816543"
                        z3="-0.411509"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.819402"
                        y3="0.389264"
                        z3="-0.869213"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.555807"
                        y3="0.994336"
                        z3="-0.781338"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.693475"
                        y3="1.605198"
                        z3="1.087249"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-7.093505"
                        y3="1.334038"
                        z3="-0.943627"/>
                  <atom elementType="O"
                        id="a10"
                        x3="6.276103"
                        y3="1.955469"
                        z3="0.694298"/>
                  <atom elementType="O"
                        id="a11"
                        x3="6.804338"
                        y3="1.514219"
                        z3="-1.673744"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.373574"
                        y3="-1.464471"
                        z3="0.500881"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.368241"
                        y3="-1.284253"
                        z3="0.562332"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.688712"
                        y3="-0.238764"
                        z3="-0.394327"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.532219"
                        y3="0.222207"
                        z3="-0.29824"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.403727"
                        y3="-2.223032"
                        z3="-0.041673"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.497762"
                        y3="-0.948954"
                        z3="-0.782375"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.511279"
                        y3="-0.082197"
                        z3="0.586845"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.331163"
                        y3="-0.856972"
                        z3="1.466565"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.569878"
                        y3="-1.61454"
                        z3="-0.479854"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.570888"
                        y3="-0.190859"
                        z3="-1.210483"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.664256"
                        y3="0.53253"
                        z3="0.133304"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.419853"
                        y3="-0.110039"
                        z3="1.041455"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.456935"
                        y3="1.865382"
                        z3="2.259107"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.925823"
                        y3="0.682533"
                        z3="-1.896573"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.508611"
                        y3="2.117033"
                        z3="1.386782"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.031449"
                        y3="0.775954"
                        z3="-2.868994"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.296286"
                        y3="-3.296479"
                        z3="-0.125957"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.756099"
                        y3="-1.281605"
                        z3="-1.49636"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.71547"
                        y3="0.516875"
                        z3="1.009016"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.230536"
                        y3="-1.102679"
                        z3="2.51536"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.375938"
                        y3="-2.204735"
                        z3="-0.893077"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.672871"
                        y3="0.074097"
                        z3="-2.254642"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.774905"
                        y3="1.606764"
                        z3="0.194242"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.157541"
                        y3="0.22015"
                        z3="1.759847"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.85437"
                        y3="2.517306"
                        z3="2.886431"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.678676"
                        y3="0.943884"
                        z3="2.798483"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.39162"
                        y3="2.371175"
                        z3="2.01295"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.527066"
                        y3="-0.098352"
                        z3="-1.428746"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.580039"
                        y3="1.443937"
                        z3="-2.314359"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.334001"
                        y3="0.243342"
                        z3="-2.701052"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.27497"
                        y3="2.531171"
                        z3="0.73015"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.323309"
                        y3="2.814373"
                        z3="2.199828"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.860074"
                        y3="1.168387"
                        z3="1.7956"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.579424"
                        y3="-0.145462"
                        z3="-2.667119"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.091028"
                        y3="0.529346"
                        z3="-3.365004"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.620449"
                        y3="1.412257"
                        z3="-3.524731"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C16H20O6P2S3">
                  <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3101219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:.0456,-2.3083,1.1366;-6.8708,-1.1311,.7336;6.7059,-.943,.038;-6.1519,.4981,.036;6.1184,.8165,-.4115;-4.8194,.3893,-.8692;4.5558,.9943,-.7813;-5.6935,1.6052,1.0872;-7.0935,1.334,-.9436;6.2761,1.9555,.6943;6.8043,1.5142,-1.6737;-1.3736,-1.4645,.5009;1.3682,-1.2843,.5623;-3.6887,-.2388,-.3943;3.5322,.2222,-.2982;-2.4037,-2.223,-.0417;1.4978,-.949,-.7824;-1.5113,-.0822,.5868;2.3312,-.857,1.4666;-3.5699,-1.6145,-.4799;2.5709,-.1909,-1.2105;-2.6643,.5325,.1333;3.4199,-.11,1.0415;-6.4569,1.8654,2.2591;-7.9258,.6825,-1.8966;7.5086,2.117,1.3868;7.0314,.776,-2.869;-2.2963,-3.2965,-.126;.7561,-1.2816,-1.4964;-.7155,.5169,1.009;2.2305,-1.1027,2.5154;-4.3759,-2.2047,-.8931;2.6729,.0741,-2.2546;-2.7749,1.6068,.1942;4.1575,.2202,1.7598;-5.8544,2.5173,2.8864;-6.6787,.9439,2.7985;-7.3916,2.3712,2.013;-8.5271,-.0984,-1.4287;-8.58,1.4439,-2.3144;-7.334,.2433,-2.7011;8.275,2.5312,.7301;7.3233,2.8144,2.1998;7.8601,1.1684,1.7956;7.5794,-.1455,-2.6671;6.091,.5293,-3.365;7.6204,1.4123,-3.5247;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1553</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">242</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1172</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3233.3569007020 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.072e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.477 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.407 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.891 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="0.04560095"
                                 y3="-2.30827982"
                                 z3="1.13661031">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-6.87079087"
                                 y3="-1.13106596"
                                 z3="0.73361632">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="6.70590165"
                                 y3="-0.94302093"
                                 z3="0.03795257">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-6.15193547"
                                 y3="0.49811219"
                                 z3="0.0359986">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="6.11843256"
                                 y3="0.81654305"
                                 z3="-0.41150866">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.81940211"
                                 y3="0.38926449"
                                 z3="-0.86921301">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.55580719"
                                 y3="0.994336"
                                 z3="-0.78133779">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.69347525"
                                 y3="1.60519758"
                                 z3="1.08724858">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-7.09350518"
                                 y3="1.33403794"
                                 z3="-0.94362725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="6.27610297"
                                 y3="1.95546887"
                                 z3="0.69429841">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.80433774"
                                 y3="1.51421852"
                                 z3="-1.67374395">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.37357381"
                                 y3="-1.46447135"
                                 z3="0.50088133">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.36824144"
                                 y3="-1.28425339"
                                 z3="0.56233234">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.68871235"
                                 y3="-0.23876376"
                                 z3="-0.39432657">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.53221878"
                                 y3="0.22220675"
                                 z3="-0.29823965">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.40372707"
                                 y3="-2.22303199"
                                 z3="-0.0416727">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.49776202"
                                 y3="-0.94895398"
                                 z3="-0.78237501">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.51127925"
                                 y3="-0.08219686"
                                 z3="0.58684505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.33116347"
                                 y3="-0.85697227"
                                 z3="1.46656459">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.56987849"
                                 y3="-1.61454035"
                                 z3="-0.47985431">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.57088784"
                                 y3="-0.19085917"
                                 z3="-1.21048296">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.66425628"
                                 y3="0.53253006"
                                 z3="0.13330363">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.4198529"
                                 y3="-0.1100392"
                                 z3="1.04145516">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.45693512"
                                 y3="1.8653815"
                                 z3="2.25910688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.92582311"
                                 y3="0.68253344"
                                 z3="-1.89657278">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.50861053"
                                 y3="2.11703297"
                                 z3="1.3867825">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.0314487"
                                 y3="0.77595379"
                                 z3="-2.86899449">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.29628631"
                                 y3="-3.29647855"
                                 z3="-0.12595706">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.75609885"
                                 y3="-1.28160526"
                                 z3="-1.49635995">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.71546975"
                                 y3="0.51687485"
                                 z3="1.00901643">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.23053583"
                                 y3="-1.10267941"
                                 z3="2.51535978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.37593806"
                                 y3="-2.20473526"
                                 z3="-0.89307683">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.67287108"
                                 y3="0.0740974"
                                 z3="-2.25464225">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.77490532"
                                 y3="1.60676428"
                                 z3="0.19424245">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.1575413"
                                 y3="0.22015017"
                                 z3="1.75984671">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.85437002"
                                 y3="2.51730608"
                                 z3="2.8864306">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.67867576"
                                 y3="0.94388423"
                                 z3="2.79848305">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.39161988"
                                 y3="2.37117532"
                                 z3="2.0129502">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.52706585"
                                 y3="-0.09835233"
                                 z3="-1.428746">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.580039"
                                 y3="1.44393741"
                                 z3="-2.31435935">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.33400133"
                                 y3="0.24334156"
                                 z3="-2.70105151">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.27496986"
                                 y3="2.53117141"
                                 z3="0.73014986">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.32330883"
                                 y3="2.81437312"
                                 z3="2.19982763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.86007359"
                                 y3="1.16838724"
                                 z3="1.79559989">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.57942417"
                                 y3="-0.14546193"
                                 z3="-2.66711865">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.09102757"
                                 y3="0.52934634"
                                 z3="-3.36500418">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.62044945"
                                 y3="1.4122575"
                                 z3="-3.52473065">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                        </bondArray>
                        <formula concise="C16H20O6P2S3">
                           <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">446.3101219999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:.0456,-2.3083,1.1366;-6.8708,-1.1311,.7336;6.7059,-.943,.038;-6.1519,.4981,.036;6.1184,.8165,-.4115;-4.8194,.3893,-.8692;4.5558,.9943,-.7813;-5.6935,1.6052,1.0872;-7.0935,1.334,-.9436;6.2761,1.9555,.6943;6.8043,1.5142,-1.6737;-1.3736,-1.4645,.5009;1.3682,-1.2843,.5623;-3.6887,-.2388,-.3943;3.5322,.2222,-.2982;-2.4037,-2.223,-.0417;1.4978,-.949,-.7824;-1.5113,-.0822,.5868;2.3312,-.857,1.4666;-3.5699,-1.6145,-.4799;2.5709,-.1909,-1.2105;-2.6643,.5325,.1333;3.4199,-.11,1.0415;-6.4569,1.8654,2.2591;-7.9258,.6825,-1.8966;7.5086,2.117,1.3868;7.0314,.776,-2.869;-2.2963,-3.2965,-.126;.7561,-1.2816,-1.4964;-.7155,.5169,1.009;2.2305,-1.1027,2.5154;-4.3759,-2.2047,-.8931;2.6729,.0741,-2.2546;-2.7749,1.6068,.1942;4.1575,.2202,1.7598;-5.8544,2.5173,2.8864;-6.6787,.9439,2.7985;-7.3916,2.3712,2.013;-8.5271,-.0984,-1.4287;-8.58,1.4439,-2.3144;-7.334,.2433,-2.7011;8.275,2.5312,.7301;7.3233,2.8144,2.1998;7.8601,1.1684,1.7956;7.5794,-.1455,-2.6671;6.091,.5293,-3.365;7.6204,1.4123,-3.5247;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.045601"
                        y3="-2.30828"
                        z3="1.13661"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-6.870791"
                        y3="-1.131066"
                        z3="0.733616"/>
                  <atom elementType="S"
                        id="a3"
                        x3="6.705902"
                        y3="-0.943021"
                        z3="0.037953"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-6.151935"
                        y3="0.498112"
                        z3="0.035999"/>
                  <atom elementType="P"
                        id="a5"
                        x3="6.118433"
                        y3="0.816543"
                        z3="-0.411509"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.819402"
                        y3="0.389264"
                        z3="-0.869213"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.555807"
                        y3="0.994336"
                        z3="-0.781338"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.693475"
                        y3="1.605198"
                        z3="1.087249"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-7.093505"
                        y3="1.334038"
                        z3="-0.943627"/>
                  <atom elementType="O"
                        id="a10"
                        x3="6.276103"
                        y3="1.955469"
                        z3="0.694298"/>
                  <atom elementType="O"
                        id="a11"
                        x3="6.804338"
                        y3="1.514219"
                        z3="-1.673744"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.373574"
                        y3="-1.464471"
                        z3="0.500881"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.368241"
                        y3="-1.284253"
                        z3="0.562332"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.688712"
                        y3="-0.238764"
                        z3="-0.394327"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.532219"
                        y3="0.222207"
                        z3="-0.29824"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.403727"
                        y3="-2.223032"
                        z3="-0.041673"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.497762"
                        y3="-0.948954"
                        z3="-0.782375"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.511279"
                        y3="-0.082197"
                        z3="0.586845"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.331163"
                        y3="-0.856972"
                        z3="1.466565"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.569878"
                        y3="-1.61454"
                        z3="-0.479854"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.570888"
                        y3="-0.190859"
                        z3="-1.210483"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.664256"
                        y3="0.53253"
                        z3="0.133304"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.419853"
                        y3="-0.110039"
                        z3="1.041455"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.456935"
                        y3="1.865382"
                        z3="2.259107"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.925823"
                        y3="0.682533"
                        z3="-1.896573"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.508611"
                        y3="2.117033"
                        z3="1.386782"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.031449"
                        y3="0.775954"
                        z3="-2.868994"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.296286"
                        y3="-3.296479"
                        z3="-0.125957"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.756099"
                        y3="-1.281605"
                        z3="-1.49636"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.71547"
                        y3="0.516875"
                        z3="1.009016"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.230536"
                        y3="-1.102679"
                        z3="2.51536"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.375938"
                        y3="-2.204735"
                        z3="-0.893077"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.672871"
                        y3="0.074097"
                        z3="-2.254642"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.774905"
                        y3="1.606764"
                        z3="0.194242"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.157541"
                        y3="0.22015"
                        z3="1.759847"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.85437"
                        y3="2.517306"
                        z3="2.886431"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.678676"
                        y3="0.943884"
                        z3="2.798483"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.39162"
                        y3="2.371175"
                        z3="2.01295"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.527066"
                        y3="-0.098352"
                        z3="-1.428746"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.580039"
                        y3="1.443937"
                        z3="-2.314359"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.334001"
                        y3="0.243342"
                        z3="-2.701052"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.27497"
                        y3="2.531171"
                        z3="0.73015"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.323309"
                        y3="2.814373"
                        z3="2.199828"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.860074"
                        y3="1.168387"
                        z3="1.7956"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.579424"
                        y3="-0.145462"
                        z3="-2.667119"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.091028"
                        y3="0.529346"
                        z3="-3.365004"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.620449"
                        y3="1.412257"
                        z3="-3.524731"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C16H20O6P2S3">
                  <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3101219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:.0456,-2.3083,1.1366;-6.8708,-1.1311,.7336;6.7059,-.943,.038;-6.1519,.4981,.036;6.1184,.8165,-.4115;-4.8194,.3893,-.8692;4.5558,.9943,-.7813;-5.6935,1.6052,1.0872;-7.0935,1.334,-.9436;6.2761,1.9555,.6943;6.8043,1.5142,-1.6737;-1.3736,-1.4645,.5009;1.3682,-1.2843,.5623;-3.6887,-.2388,-.3943;3.5322,.2222,-.2982;-2.4037,-2.223,-.0417;1.4978,-.949,-.7824;-1.5113,-.0822,.5868;2.3312,-.857,1.4666;-3.5699,-1.6145,-.4799;2.5709,-.1909,-1.2105;-2.6643,.5325,.1333;3.4199,-.11,1.0415;-6.4569,1.8654,2.2591;-7.9258,.6825,-1.8966;7.5086,2.117,1.3868;7.0314,.776,-2.869;-2.2963,-3.2965,-.126;.7561,-1.2816,-1.4964;-.7155,.5169,1.009;2.2305,-1.1027,2.5154;-4.3759,-2.2047,-.8931;2.6729,.0741,-2.2546;-2.7749,1.6068,.1942;4.1575,.2202,1.7598;-5.8544,2.5173,2.8864;-6.6787,.9439,2.7985;-7.3916,2.3712,2.013;-8.5271,-.0984,-1.4287;-8.58,1.4439,-2.3144;-7.334,.2433,-2.7011;8.275,2.5312,.7301;7.3233,2.8144,2.1998;7.8601,1.1684,1.7956;7.5794,-.1455,-2.6671;6.091,.5293,-3.365;7.6204,1.4123,-3.5247;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2950.71068602</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3233.35690070</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6184.06758673</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10497.31117277</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4313.24358604</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5893.35516795</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2942.64448193</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00274114</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">120.999966365010</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">120.999966365010</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">241.999932730019</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-192.766213683734</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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66.5491 66.6948 66.9625 67.0572 67.2010 67.7375 67.9250 68.1441 68.5012 68.9191 69.1005 69.2105 69.3603 69.5094 69.6818 70.5448 70.9733 71.4850 71.6095 71.7034 71.8220 71.9713 72.1494 72.1831 72.2123 72.2782 72.7117 72.8112 73.1183 73.3516 73.5624 73.9711 74.0720 74.4048 75.0971 75.1622 75.2602 75.3781 75.8286 75.9175 76.3706 76.5603 76.6031 76.6855 76.7123 76.9985 77.0755 77.1361 77.3383 77.4562 77.5235 77.6446 77.6866 77.8384 77.9244 78.0708 78.1480 78.5105 78.5651 78.6225 78.6321 78.7532 78.8185 79.0034 79.1550 79.6186 79.7687 79.9080 80.1162 80.2026 80.4961 80.5761 80.7038 80.8089 80.9027 81.0402 81.2296 81.4665 81.6189 81.6516 81.7874 81.8108 81.8444 82.0844 82.1490 82.2105 82.6295 82.6890 82.8494 82.8937 82.9720 83.1237 83.3117 83.4184 83.4559 83.6561 83.7597 83.8609 84.0270 84.0930 84.3005 84.4588 84.6002 84.7551 84.7803 84.9096 84.9465 85.1289 85.3802 85.5158 85.6291 85.8845 85.8955 86.0854 86.1276 86.2625 86.4126 86.6228 87.3785 87.5443 87.5889 87.7614 87.9772 88.2584 88.2832 88.5451 88.7702 88.8422 89.0691 89.1712 89.2438 89.2671 89.3825 89.4613 89.6519 89.7559 89.9021 90.0816 90.2800 90.5390 90.5686 90.7593 91.1301 91.2353 91.5324 91.8769 92.1383 92.3464 92.3638 92.4354 92.5417 92.5937 92.6633 92.7124 92.8040 92.8815 93.1367 93.2211 93.4006 93.5230 93.7405 94.0014 94.3240 94.4913 94.6435 94.7462 95.1322 95.4281 95.6573 95.8850 95.9830 96.1410 96.1696 96.3289 96.6842 96.7370 96.9319 96.9388 97.0872 97.2051 97.2658 97.4480 97.4696 97.7053 97.8193 97.9069 98.1032 98.4218 98.6461 98.8984 98.9832 99.4390 99.4791 99.5230 99.8364 100.1033 100.1177 100.2391 100.3256 100.4249 100.5155 100.5281 100.7045 100.9819 101.0978 101.3216 101.4917 101.6842 101.7731 101.9011 101.9592 102.7710 103.0362 103.2080 103.3348 103.3913 103.4174 103.6924 103.8544 104.3100 104.3854 104.5979 104.7640 105.1918 105.2571 105.6079 105.7110 105.7767 105.9054 105.9460 105.9663 106.1542 106.3810 106.5863 106.7260 106.7774 106.8642 106.9601 107.0844 107.1883 107.2342 107.3552 107.4793 107.5982 107.9816 108.1349 108.3167 108.7363 108.8643 109.0735 109.1965 109.4051 109.6179 109.9464 110.3593 111.1232 111.1779 111.4741 111.4924 112.0167 112.1027 112.2027 112.2158 112.2472 112.3175 112.5992 112.6830 112.8235 113.0702 113.6176 113.6437 113.6936 113.7552 113.9881 114.2636 114.5333 114.8135 115.2005 115.7735 116.0102 116.0754 116.1864 116.3985 116.5916 116.7352 116.7463 117.0822 117.2472 117.3039 117.3841 117.6135 117.8839 117.9912 118.0374 118.0898 118.1734 118.1849 118.2389 118.4427 118.6190 119.0500 119.2217 119.3409 119.5508 119.6993 120.2379 120.4045 120.6443 120.7163 120.8453 121.4584 121.6126 122.5631 122.6884 123.2871 123.9761 124.0435 124.5159 124.5624 124.8833 125.0364 125.0624 125.3646 125.6534 125.7471 125.9894 126.1214 126.2509 126.4885 126.5900 126.6860 126.7813 126.8403 128.4373 128.5552 129.8618 129.8844 130.2751 130.4919 130.9904 131.0923 131.1792 131.2955 131.4346 131.6951 131.7596 132.3169 132.5239 132.6357 132.7864 132.8090 133.1045 133.6444 134.3252 134.7360 136.0730 136.1092 136.2083 136.2141 136.9157 137.0069 137.0386 137.0940 138.1682 138.2033 138.3070 138.3892 138.4757 138.6950 138.7004 138.7417 138.8162 138.8629 138.8787 139.1239 139.2233 139.2900 139.3381 139.4601 141.3685 141.6186 141.9785 142.1882 142.5844 142.7347 142.9794 143.1555 143.8123 143.9888 144.1307 144.3519 144.9407 145.1275 145.4151 145.4853 145.8509 145.8666 146.4205 146.5548 146.5882 146.6761 146.7632 146.9613 147.1208 147.1906 147.2751 147.3542 147.3980 147.5090 147.6368 147.9413 148.1926 148.3556 148.4875 148.9662 149.5570 150.2059 151.0331 151.0609 151.0992 151.2181 151.8040 152.2147 152.2893 152.6348 152.7323 152.8119 152.8276 153.0032 153.1529 153.2583 154.2860 154.3255 154.7288 154.9079 155.1927 155.2215 155.6512 155.8938 155.9241 156.6176 156.7875 156.9873 157.2382 157.4146 159.5339 159.9061 160.6190 160.7347 160.9414 161.2346 162.4263 162.9818 163.1366 163.1387 163.6699 163.7683 166.7904 166.9000 167.1628 167.4122 167.4755 168.0625 169.3234 169.5068 170.7667 171.0028 171.4197 171.5060 171.9391 172.3021 175.1121 175.3340 178.2129 179.0213 179.1353 179.5314 181.6745 182.2096 182.6117 182.9281 183.2693 183.5771 183.9396 184.0784 184.2349 184.8358 185.3827 185.6982 186.7506 186.8900 187.3024 187.3364 187.4515 187.6387 188.7533 188.9226 188.9559 189.3014 189.4076 190.4103 190.5472 190.6104 190.9621 191.0586 191.1535 191.2435 191.3893 192.0954 194.0682 195.2387 195.8528 196.7230 197.8383 198.1097 198.7431 198.7814 199.0455 200.2389 201.1464 201.2861 202.7512 202.8156 204.7225 216.1329 216.2469 229.1384 229.5523 230.6495 231.4688 247.1165 247.1763 247.3363 247.4705 249.1675 258.7509 259.0259 259.1586 264.5464 442.1029 442.4795 521.0811 521.1523 559.6804 614.7006 617.8974 628.2427 629.6658 631.4232 631.8518 634.2340 634.9338 636.6489 636.9996 642.2247 642.2684 642.3881 642.4514 653.8996 654.3558 1199.8606 1200.2118 1201.8111 1201.9448 1207.4667 1207.6604</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S S P P O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="47">-0.022506 -0.398287 -0.377627 0.724510 0.697730 -0.336623 -0.315986 -0.315760 -0.312608 -0.312267 -0.316999 -0.004389 -0.006100 0.241164 0.231381 -0.118241 -0.095258 -0.095136 -0.129002 -0.144727 -0.157275 -0.170873 -0.107462 -0.122641 -0.123162 -0.125356 -0.123417 0.116213 0.128308 0.129971 0.117478 0.123806 0.120003 0.125854 0.112162 0.113141 0.113872 0.113535 0.110890 0.116361 0.114571 0.116894 0.117312 0.108319 0.111773 0.110526 0.115930</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S S P P O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="47">16.0225 16.3983 16.3776 14.2755 14.3023 8.3366 8.3160 8.3158 8.3126 8.3123 8.3170 6.0044 6.0061 5.7588 5.7686 6.1182 6.0953 6.0951 6.1290 6.1447 6.1573 6.1709 6.1075 6.1226 6.1232 6.1254 6.1234 0.8838 0.8717 0.8700 0.8825 0.8762 0.8800 0.8741 0.8878 0.8869 0.8861 0.8865 0.8891 0.8836 0.8854 0.8831 0.8827 0.8917 0.8882 0.8895 0.8841</array>
                     <array dataType="xsd:double" dictRef="o:za" size="47">16.0000 16.0000 16.0000 15.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="47">-0.0225 -0.3983 -0.3776 0.7245 0.6977 -0.3366 -0.3160 -0.3158 -0.3126 -0.3123 -0.3170 -0.0044 -0.0061 0.2412 0.2314 -0.1182 -0.0953 -0.0951 -0.1290 -0.1447 -0.1573 -0.1709 -0.1075 -0.1226 -0.1232 -0.1254 -0.1234 0.1162 0.1283 0.1300 0.1175 0.1238 0.1200 0.1259 0.1122 0.1131 0.1139 0.1135 0.1109 0.1164 0.1146 0.1169 0.1173 0.1083 0.1118 0.1105 0.1159</array>
                     <array dataType="xsd:double" dictRef="o:va" size="47">2.3533 2.0423 2.0555 5.5255 5.5322 2.1269 2.1457 2.1312 2.1171 2.1087 2.1194 3.8566 3.8493 3.8101 3.8488 3.9949 3.9530 3.9103 4.0243 4.0592 4.0207 4.0712 3.9735 3.8730 3.8657 3.8619 3.8745 1.0196 0.9987 0.9958 1.0207 1.0159 1.0097 1.0133 1.0224 0.9917 1.0032 0.9874 1.0053 0.9911 0.9871 0.9907 0.9901 1.0053 1.0036 0.9873 0.9913</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="47">2.3533 2.0423 2.0555 5.5255 5.5322 2.1269 2.1457 2.1312 2.1171 2.1087 2.1194 3.8566 3.8493 3.8101 3.8488 3.9949 3.9530 3.9103 4.0243 4.0592 4.0207 4.0712 3.9735 3.8730 3.8657 3.8619 3.8745 1.0196 0.9987 0.9958 1.0207 1.0159 1.0097 1.0133 1.0224 0.9917 1.0032 0.9874 1.0053 0.9911 0.9871 0.9907 0.9901 1.0053 1.0036 0.9873 0.9913</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="47">-0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="48">1.0184 0.9862 1.8763 1.9132 1.1281 1.1931 1.2000 1.1092 1.1782 1.1923 0.8216 0.9312 0.8955 0.8942 0.8943 0.8977 1.3897 1.3352 1.3407 1.4065 1.4298 1.4291 1.3998 1.4000 1.4567 0.9649 1.4683 0.9758 1.4478 0.9757 1.4529 0.9630 0.9667 0.9725 0.9712 0.9628 0.9810 0.9723 0.9790 0.9726 0.9803 0.9786 0.9805 0.9796 0.9699 0.9728 0.9784 0.9805</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="48">0 11 0 12 1 3 2 4 3 5 3 7 3 8 4 6 4 9 4 10 5 13 6 14 7 23 8 24 9 25 10 26 11 15 11 17 12 16 12 18 13 19 13 21 14 20 14 22 15 19 15 27 16 20 16 28 17 21 17 29 18 22 18 30 19 31 20 32 21 33 22 34 23 35 23 36 23 37 24 38 24 39 24 40 25 41 25 42 25 43 26 44 26 45 26 46</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.022687791</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2950.733373814594</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">0.37362 -0.20534 0.16828 8.64618 -7.17755 1.46863 -2.68303 2.09921 -0.58382</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.58935</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.03981</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
