<?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="-0.001763"
                        y3="-4.230422"
                        z3="-0.01177"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.653363"
                        y3="1.93101"
                        z3="2.437726"/>
                  <atom elementType="S"
                        id="a3"
                        x3="1.624413"
                        y3="1.940792"
                        z3="-2.387972"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-3.152032"
                        y3="1.583174"
                        z3="1.295166"/>
                  <atom elementType="P"
                        id="a5"
                        x3="3.151085"
                        y3="1.594718"
                        z3="-1.28356"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.778715"
                        y3="0.084586"
                        z3="1.417569"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.773026"
                        y3="0.095854"
                        z3="-1.415463"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.942077"
                        y3="1.783273"
                        z3="-0.265783"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.46952"
                        y3="2.443888"
                        z3="1.511926"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.463202"
                        y3="2.453327"
                        z3="-1.539329"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.980161"
                        y3="1.79656"
                        z3="0.282104"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.246318"
                        y3="-3.042649"
                        z3="0.448695"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.239897"
                        y3="-3.036352"
                        z3="-0.463829"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.969413"
                        y3="-0.983717"
                        z3="1.10888"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.962328"
                        y3="-0.972882"
                        z3="-1.111346"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.348155"
                        y3="-2.612596"
                        z3="1.765455"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.050611"
                        y3="-2.472394"
                        z3="0.513198"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.061614"
                        y3="-2.477187"
                        z3="-0.523729"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.345213"
                        y3="-2.601551"
                        z3="-1.778777"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.205286"
                        y3="-1.576885"
                        z3="2.100707"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.911684"
                        y3="-1.435524"
                        z3="0.194982"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.923455"
                        y3="-1.443007"
                        z3="-0.198946"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.202278"
                        y3="-1.563748"
                        z3="-2.107625"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.652119"
                        y3="1.943573"
                        z3="-0.860745"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.018178"
                        y3="2.620249"
                        z3="2.812869"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.975141"
                        y3="2.62506"
                        z3="-2.855797"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.712743"
                        y3="2.018454"
                        z3="0.904253"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.729314"
                        y3="-3.0675"
                        z3="2.527225"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.987345"
                        y3="-2.826662"
                        z3="1.533295"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.000759"
                        y3="-2.827555"
                        z3="-1.545346"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.729605"
                        y3="-3.054726"
                        z3="-2.544192"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.262569"
                        y3="-1.211448"
                        z3="3.116595"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.532281"
                        y3="-0.979985"
                        z3="0.954922"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.5471"
                        y3="-0.985536"
                        z3="-0.955272"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.262854"
                        y3="-1.195292"
                        z3="-3.122254"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.824674"
                        y3="2.149584"
                        z3="-1.913228"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.053865"
                        y3="1.037901"
                        z3="-0.769166"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.110953"
                        y3="2.776488"
                        z3="-0.415498"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.491555"
                        y3="1.703272"
                        z3="3.166064"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.252736"
                        y3="2.929648"
                        z3="3.526273"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.770361"
                        y3="3.400555"
                        z3="2.732069"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.735101"
                        y3="3.39981"
                        z3="-2.797173"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.431264"
                        y3="1.704576"
                        z3="-3.222247"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.19152"
                        y3="2.93997"
                        z3="-3.546675"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.918595"
                        y3="2.224989"
                        z3="1.950714"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.197819"
                        y3="2.870906"
                        z3="0.464304"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.073156"
                        y3="1.139569"
                        z3="0.834529"/>
               </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 a17" order="S"/>
                  <bond atomRefs2="a13 a19" 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 a20" order="S"/>
                  <bond atomRefs2="a16 a28" 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 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a38" 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 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" 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:-.0018,-4.2304,-.0118;-1.6534,1.931,2.4377;1.6244,1.9408,-2.388;-3.152,1.5832,1.2952;3.1511,1.5947,-1.2836;-3.7787,.0846,1.4176;3.773,.0959,-1.4155;-2.9421,1.7833,-.2658;-4.4695,2.4439,1.5119;4.4632,2.4533,-1.5393;2.9802,1.7966,.2821;-1.2463,-3.0426,.4487;1.2399,-3.0364,-.4638;-2.9694,-.9837,1.1089;2.9623,-.9729,-1.1113;-1.3482,-2.6126,1.7655;2.0506,-2.4724,.5132;-2.0616,-2.4772,-.5237;1.3452,-2.6016,-1.7788;-2.2053,-1.5769,2.1007;2.9117,-1.4355,.195;-2.9235,-1.443,-.1989;2.2023,-1.5637,-2.1076;-1.6521,1.9436,-.8607;-5.0182,2.6202,2.8129;4.9751,2.6251,-2.8558;1.7127,2.0185,.9043;-.7293,-3.0675,2.5272;1.9873,-2.8267,1.5333;-2.0008,-2.8276,-1.5453;.7296,-3.0547,-2.5442;-2.2626,-1.2114,3.1166;3.5323,-.98,.9549;-3.5471,-.9855,-.9553;2.2629,-1.1953,-3.1223;-1.8247,2.1496,-1.9132;-1.0539,1.0379,-.7692;-1.111,2.7765,-.4155;-5.4916,1.7033,3.1661;-4.2527,2.9296,3.5263;-5.7704,3.4006,2.7321;5.7351,3.3998,-2.7972;5.4313,1.7046,-3.2222;4.1915,2.94,-3.5467;1.9186,2.225,1.9507;1.1978,2.8709,.4643;1.0732,1.1396,.8345;</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">3603.3471569517 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">5.260e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.488 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">0.255 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.754 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="-0.00176309"
                                 y3="-4.23042189"
                                 z3="-0.01177014">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.65336309"
                                 y3="1.93100962"
                                 z3="2.43772631">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="1.6244126"
                                 y3="1.94079166"
                                 z3="-2.38797184">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-3.15203162"
                                 y3="1.58317391"
                                 z3="1.29516562">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="3.151085"
                                 y3="1.5947185"
                                 z3="-1.28356018">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.77871541"
                                 y3="0.08458564"
                                 z3="1.41756854">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.77302589"
                                 y3="0.09585428"
                                 z3="-1.41546271">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.94207673"
                                 y3="1.78327293"
                                 z3="-0.26578314">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.46951984"
                                 y3="2.4438881"
                                 z3="1.51192582">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.46320238"
                                 y3="2.45332702"
                                 z3="-1.53932901">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.98016116"
                                 y3="1.79655992"
                                 z3="0.28210428">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.24631791"
                                 y3="-3.04264905"
                                 z3="0.44869494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.23989734"
                                 y3="-3.03635249"
                                 z3="-0.46382901">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.9694126"
                                 y3="-0.98371659"
                                 z3="1.1088795">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.96232811"
                                 y3="-0.97288189"
                                 z3="-1.11134609">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.34815528"
                                 y3="-2.61259592"
                                 z3="1.76545545">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.05061132"
                                 y3="-2.4723943"
                                 z3="0.51319805">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.06161427"
                                 y3="-2.47718739"
                                 z3="-0.52372862">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.34521251"
                                 y3="-2.60155075"
                                 z3="-1.77877673">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.20528576"
                                 y3="-1.57688468"
                                 z3="2.1007068">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.91168395"
                                 y3="-1.43552393"
                                 z3="0.1949823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.92345526"
                                 y3="-1.44300675"
                                 z3="-0.19894638">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.20227806"
                                 y3="-1.56374828"
                                 z3="-2.10762507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.65211862"
                                 y3="1.94357283"
                                 z3="-0.86074541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.01817817"
                                 y3="2.62024934"
                                 z3="2.81286922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.97514102"
                                 y3="2.62506016"
                                 z3="-2.8557965">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.7127427"
                                 y3="2.01845427"
                                 z3="0.90425304">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.72931432"
                                 y3="-3.06749965"
                                 z3="2.5272247">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.98734515"
                                 y3="-2.82666199"
                                 z3="1.53329546">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.00075904"
                                 y3="-2.82755545"
                                 z3="-1.54534594">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.72960517"
                                 y3="-3.05472633"
                                 z3="-2.54419217">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.26256858"
                                 y3="-1.21144826"
                                 z3="3.1165945">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.5322813"
                                 y3="-0.97998523"
                                 z3="0.95492169">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.54709991"
                                 y3="-0.98553587"
                                 z3="-0.95527217">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.26285386"
                                 y3="-1.19529184"
                                 z3="-3.12225438">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.82467373"
                                 y3="2.14958376"
                                 z3="-1.91322835">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.05386539"
                                 y3="1.03790133"
                                 z3="-0.76916601">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.1109527"
                                 y3="2.7764885"
                                 z3="-0.41549799">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.49155543"
                                 y3="1.70327188"
                                 z3="3.16606393">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.25273603"
                                 y3="2.92964808"
                                 z3="3.5262729">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.77036098"
                                 y3="3.40055473"
                                 z3="2.73206855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.7351006"
                                 y3="3.39981038"
                                 z3="-2.79717344">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.43126416"
                                 y3="1.70457646"
                                 z3="-3.22224745">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.19151981"
                                 y3="2.93996972"
                                 z3="-3.54667549">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.91859465"
                                 y3="2.22498945"
                                 z3="1.95071354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.19781897"
                                 y3="2.87090582"
                                 z3="0.46430379">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.0731557"
                                 y3="1.13956925"
                                 z3="0.8345294">
                              <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 a17" order="S"/>
                           <bond atomRefs2="a13 a19" 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 a20" order="S"/>
                           <bond atomRefs2="a16 a28" 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 a37" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a38" 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 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a46" 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:-.0018,-4.2304,-.0118;-1.6534,1.931,2.4377;1.6244,1.9408,-2.388;-3.152,1.5832,1.2952;3.1511,1.5947,-1.2836;-3.7787,.0846,1.4176;3.773,.0959,-1.4155;-2.9421,1.7833,-.2658;-4.4695,2.4439,1.5119;4.4632,2.4533,-1.5393;2.9802,1.7966,.2821;-1.2463,-3.0426,.4487;1.2399,-3.0364,-.4638;-2.9694,-.9837,1.1089;2.9623,-.9729,-1.1113;-1.3482,-2.6126,1.7655;2.0506,-2.4724,.5132;-2.0616,-2.4772,-.5237;1.3452,-2.6016,-1.7788;-2.2053,-1.5769,2.1007;2.9117,-1.4355,.195;-2.9235,-1.443,-.1989;2.2023,-1.5637,-2.1076;-1.6521,1.9436,-.8607;-5.0182,2.6202,2.8129;4.9751,2.6251,-2.8558;1.7127,2.0185,.9043;-.7293,-3.0675,2.5272;1.9873,-2.8267,1.5333;-2.0008,-2.8276,-1.5453;.7296,-3.0547,-2.5442;-2.2626,-1.2114,3.1166;3.5323,-.98,.9549;-3.5471,-.9855,-.9553;2.2629,-1.1953,-3.1223;-1.8247,2.1496,-1.9132;-1.0539,1.0379,-.7692;-1.111,2.7765,-.4155;-5.4916,1.7033,3.1661;-4.2527,2.9296,3.5263;-5.7704,3.4006,2.7321;5.7351,3.3998,-2.7972;5.4313,1.7046,-3.2222;4.1915,2.94,-3.5467;1.9186,2.225,1.9507;1.1978,2.8709,.4643;1.0732,1.1396,.8345;</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="-0.001763"
                        y3="-4.230422"
                        z3="-0.01177"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.653363"
                        y3="1.93101"
                        z3="2.437726"/>
                  <atom elementType="S"
                        id="a3"
                        x3="1.624413"
                        y3="1.940792"
                        z3="-2.387972"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-3.152032"
                        y3="1.583174"
                        z3="1.295166"/>
                  <atom elementType="P"
                        id="a5"
                        x3="3.151085"
                        y3="1.594718"
                        z3="-1.28356"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.778715"
                        y3="0.084586"
                        z3="1.417569"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.773026"
                        y3="0.095854"
                        z3="-1.415463"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.942077"
                        y3="1.783273"
                        z3="-0.265783"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.46952"
                        y3="2.443888"
                        z3="1.511926"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.463202"
                        y3="2.453327"
                        z3="-1.539329"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.980161"
                        y3="1.79656"
                        z3="0.282104"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.246318"
                        y3="-3.042649"
                        z3="0.448695"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.239897"
                        y3="-3.036352"
                        z3="-0.463829"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.969413"
                        y3="-0.983717"
                        z3="1.10888"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.962328"
                        y3="-0.972882"
                        z3="-1.111346"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.348155"
                        y3="-2.612596"
                        z3="1.765455"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.050611"
                        y3="-2.472394"
                        z3="0.513198"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.061614"
                        y3="-2.477187"
                        z3="-0.523729"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.345213"
                        y3="-2.601551"
                        z3="-1.778777"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.205286"
                        y3="-1.576885"
                        z3="2.100707"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.911684"
                        y3="-1.435524"
                        z3="0.194982"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.923455"
                        y3="-1.443007"
                        z3="-0.198946"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.202278"
                        y3="-1.563748"
                        z3="-2.107625"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.652119"
                        y3="1.943573"
                        z3="-0.860745"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.018178"
                        y3="2.620249"
                        z3="2.812869"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.975141"
                        y3="2.62506"
                        z3="-2.855797"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.712743"
                        y3="2.018454"
                        z3="0.904253"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.729314"
                        y3="-3.0675"
                        z3="2.527225"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.987345"
                        y3="-2.826662"
                        z3="1.533295"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.000759"
                        y3="-2.827555"
                        z3="-1.545346"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.729605"
                        y3="-3.054726"
                        z3="-2.544192"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.262569"
                        y3="-1.211448"
                        z3="3.116595"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.532281"
                        y3="-0.979985"
                        z3="0.954922"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.5471"
                        y3="-0.985536"
                        z3="-0.955272"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.262854"
                        y3="-1.195292"
                        z3="-3.122254"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.824674"
                        y3="2.149584"
                        z3="-1.913228"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.053865"
                        y3="1.037901"
                        z3="-0.769166"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.110953"
                        y3="2.776488"
                        z3="-0.415498"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.491555"
                        y3="1.703272"
                        z3="3.166064"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.252736"
                        y3="2.929648"
                        z3="3.526273"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.770361"
                        y3="3.400555"
                        z3="2.732069"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.735101"
                        y3="3.39981"
                        z3="-2.797173"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.431264"
                        y3="1.704576"
                        z3="-3.222247"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.19152"
                        y3="2.93997"
                        z3="-3.546675"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.918595"
                        y3="2.224989"
                        z3="1.950714"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.197819"
                        y3="2.870906"
                        z3="0.464304"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.073156"
                        y3="1.139569"
                        z3="0.834529"/>
               </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 a17" order="S"/>
                  <bond atomRefs2="a13 a19" 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 a20" order="S"/>
                  <bond atomRefs2="a16 a28" 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 a37" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a38" 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 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" 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:-.0018,-4.2304,-.0118;-1.6534,1.931,2.4377;1.6244,1.9408,-2.388;-3.152,1.5832,1.2952;3.1511,1.5947,-1.2836;-3.7787,.0846,1.4176;3.773,.0959,-1.4155;-2.9421,1.7833,-.2658;-4.4695,2.4439,1.5119;4.4632,2.4533,-1.5393;2.9802,1.7966,.2821;-1.2463,-3.0426,.4487;1.2399,-3.0364,-.4638;-2.9694,-.9837,1.1089;2.9623,-.9729,-1.1113;-1.3482,-2.6126,1.7655;2.0506,-2.4724,.5132;-2.0616,-2.4772,-.5237;1.3452,-2.6016,-1.7788;-2.2053,-1.5769,2.1007;2.9117,-1.4355,.195;-2.9235,-1.443,-.1989;2.2023,-1.5637,-2.1076;-1.6521,1.9436,-.8607;-5.0182,2.6202,2.8129;4.9751,2.6251,-2.8558;1.7127,2.0185,.9043;-.7293,-3.0675,2.5272;1.9873,-2.8267,1.5333;-2.0008,-2.8276,-1.5453;.7296,-3.0547,-2.5442;-2.2626,-1.2114,3.1166;3.5323,-.98,.9549;-3.5471,-.9855,-.9553;2.2629,-1.1953,-3.1223;-1.8247,2.1496,-1.9132;-1.0539,1.0379,-.7692;-1.111,2.7765,-.4155;-5.4916,1.7033,3.1661;-4.2527,2.9296,3.5263;-5.7704,3.4006,2.7321;5.7351,3.3998,-2.7972;5.4313,1.7046,-3.2222;4.1915,2.94,-3.5467;1.9186,2.225,1.9507;1.1978,2.8709,.4643;1.0732,1.1396,.8345;</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">-2950.70659053</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3603.34715695</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6554.05374748</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-11236.85632063</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4682.80257315</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5893.36535020</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2942.65875967</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00273488</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">120.999999725763</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">120.999999725763</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">241.999999451525</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-192.765913918383</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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66.3386 66.5159 66.6593 66.7524 66.9994 67.9906 68.1357 68.4417 68.5811 68.7200 68.7558 69.3344 69.5917 69.8408 69.9776 70.5409 70.6423 71.2996 71.6588 71.7697 71.8940 71.9288 72.1399 72.1766 72.2862 72.4121 73.0141 73.5602 73.7537 73.8297 74.2967 74.6539 74.7594 74.9833 75.0714 75.3332 75.4470 75.5919 75.8060 75.8954 76.3639 76.4923 76.6183 76.8820 77.0957 77.1523 77.2133 77.4188 77.4309 77.5219 77.5811 77.6465 77.7314 77.8681 78.0698 78.3495 78.4471 78.4951 78.5922 78.7534 78.8613 79.0273 79.2763 79.3253 79.5895 79.6093 79.7896 79.8317 80.0104 80.0217 80.4770 80.5182 80.7815 80.9159 81.0027 81.1529 81.3437 81.5417 81.5659 81.6336 81.7000 81.7777 82.0551 82.1138 82.2518 82.2915 82.4990 82.6473 82.8384 82.9530 83.1140 83.2198 83.4411 83.5404 83.6441 83.7183 83.9623 84.0407 84.0730 84.3141 84.4812 84.6460 84.7692 84.9365 85.1930 85.3081 85.3497 85.5735 85.6142 85.7787 85.9309 85.9682 86.0942 86.1499 86.3617 86.7490 86.7967 86.9523 87.2279 87.2855 87.6721 88.0422 88.0484 88.2805 88.4885 88.5992 88.7709 88.8218 88.9530 89.0355 89.1167 89.2053 89.5063 89.6812 89.9594 90.1573 90.3030 90.3572 90.5997 90.7257 90.9154 91.0685 91.1698 91.3775 91.3987 91.6383 92.2795 92.3170 92.5072 92.5208 92.6500 92.8416 92.9871 93.0250 93.3066 93.3235 93.4195 93.4328 93.5030 93.8291 94.0307 94.0827 94.1184 94.6620 94.9016 95.1168 95.2448 95.4502 95.9288 96.0162 96.1192 96.4578 96.6193 96.7559 96.8403 96.9206 97.1223 97.2140 97.3709 97.5257 97.5924 97.6938 97.7579 97.8301 97.9679 98.0797 98.2044 98.2353 98.6576 98.8285 99.1433 99.1612 99.3334 99.5464 99.6714 99.9295 100.3937 100.4127 100.6725 100.8324 101.0890 101.2520 101.3875 101.5953 101.6991 101.8488 101.9506 102.0501 102.6569 102.7587 103.1587 103.3062 103.3727 103.4028 103.5448 103.7925 103.9193 104.2436 104.4652 104.5170 104.8071 104.9191 105.2423 105.2834 105.3345 105.5865 105.8671 105.9425 106.0657 106.0889 106.1458 106.2560 106.2692 106.5458 106.7196 106.9211 107.0100 107.1997 107.3585 107.4713 107.5668 107.6286 108.1040 108.1644 108.3599 108.4427 108.5160 108.5658 108.8828 108.9767 109.3442 109.4829 109.5301 109.9587 110.2803 111.2521 111.2875 111.5041 111.6674 112.0582 112.2439 112.2485 112.3387 112.4316 112.5688 112.8042 113.1502 113.3024 113.4951 113.6739 113.6815 113.8513 114.1146 114.2619 114.3833 114.9949 115.1493 115.5254 116.0728 116.3630 116.4058 116.4294 116.5716 116.7520 117.1060 117.1990 117.5336 117.6337 117.6749 117.8452 117.9695 118.0412 118.0469 118.1176 118.2621 118.4609 118.9004 118.9528 119.0917 119.2572 119.3946 119.6207 119.7014 119.7417 119.7893 119.9917 120.2653 120.6109 120.6804 120.8613 120.9779 121.2476 122.2344 122.4765 123.1332 124.0219 124.2672 124.4319 124.6336 125.0855 125.4628 125.5102 125.6094 125.7524 125.9210 126.2566 126.3733 126.4852 126.6576 126.8103 127.0744 127.3761 127.8506 127.9024 128.5295 129.3443 129.8559 130.0114 130.6569 130.7860 131.0054 131.2858 131.3471 131.5180 131.5928 131.6778 131.8781 132.5518 132.6416 132.9489 132.9915 133.1397 134.0480 134.1369 134.6647 136.3326 136.3620 136.6794 136.7270 136.8361 137.1711 137.7170 137.8640 137.9211 138.0529 138.2824 138.4533 138.5009 138.6008 138.7011 138.7222 138.8821 138.9939 139.1427 139.2638 139.4503 139.5204 139.9049 140.1282 141.0379 141.4292 141.7851 142.0806 142.9372 142.9919 143.1671 143.3093 143.6912 144.1447 144.4185 144.5956 145.1141 145.2763 145.3026 145.3458 146.2332 146.3832 146.4561 146.6229 146.6944 146.7191 146.8657 147.0798 147.1491 147.1953 147.2901 147.4528 147.6298 147.8318 148.1020 148.1377 148.1863 148.3922 148.5148 149.1945 149.7058 150.2275 150.6693 150.8618 151.3940 151.8305 152.1143 152.1710 152.7061 152.7655 152.9618 153.0899 153.1835 153.2508 153.5874 154.3005 154.3709 154.4461 154.5302 154.9170 155.3144 155.3461 155.5208 156.1099 156.1414 156.1834 156.4154 156.4855 157.0534 157.3047 159.1001 159.4975 160.1719 160.4089 162.0217 162.1163 162.2689 162.2981 162.9373 162.9812 163.3175 163.3720 167.3242 167.4048 167.4862 167.6818 167.8577 168.2224 169.5251 169.6378 169.8284 169.8979 170.6635 171.0335 173.7244 173.8797 174.6357 174.9466 177.7360 177.8721 180.3602 180.4004 181.3852 181.4492 182.9284 182.9824 183.1934 183.2440 183.4718 183.5231 185.0984 185.1559 185.3655 185.3944 186.5810 186.7058 187.3328 187.4350 187.9316 188.0478 189.1562 189.2823 189.2917 189.7104 189.8078 190.7502 190.8535 190.9525 191.1594 191.2420 191.7747 192.1263 192.5167 193.0853 195.4876 195.5844 195.9882 196.2091 197.0481 197.1304 198.2866 198.3210 199.1216 199.2096 200.4851 200.5504 203.1418 203.1965 204.4053 216.0241 216.1391 229.0034 229.1442 232.2855 232.3634 247.0721 247.1222 249.0153 249.2097 249.3795 258.4840 258.8875 258.9385 263.4912 442.3865 442.4075 522.7652 523.4303 556.1802 616.2712 616.4507 628.2313 628.6893 631.1455 631.8940 633.9111 634.4188 636.6997 637.6727 642.3875 642.4033 643.5527 644.1345 653.5511 654.5320 1200.0608 1200.3579 1201.0125 1201.8212 1206.6214 1206.9345</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">-0.067548 -0.419829 -0.419477 0.744545 0.745950 -0.335823 -0.336013 -0.323388 -0.304462 -0.304406 -0.324010 0.066541 0.065703 0.233946 0.236391 -0.142220 -0.115544 -0.114826 -0.140907 -0.132276 -0.184665 -0.185978 -0.133891 -0.097224 -0.128262 -0.128220 -0.096878 0.118125 0.117945 0.117925 0.118059 0.123303 0.136003 0.136221 0.122961 0.123824 0.096871 0.113328 0.117231 0.107517 0.117543 0.117685 0.117041 0.107974 0.123156 0.112681 0.097378</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">16.0675 16.4198 16.4195 14.2555 14.2541 8.3358 8.3360 8.3234 8.3045 8.3044 8.3240 5.9335 5.9343 5.7661 5.7636 6.1422 6.1155 6.1148 6.1409 6.1323 6.1847 6.1860 6.1339 6.0972 6.1283 6.1282 6.0969 0.8819 0.8821 0.8821 0.8819 0.8767 0.8640 0.8638 0.8770 0.8762 0.9031 0.8867 0.8828 0.8925 0.8825 0.8823 0.8830 0.8920 0.8768 0.8873 0.9026</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">-0.0675 -0.4198 -0.4195 0.7445 0.7459 -0.3358 -0.3360 -0.3234 -0.3045 -0.3044 -0.3240 0.0665 0.0657 0.2339 0.2364 -0.1422 -0.1155 -0.1148 -0.1409 -0.1323 -0.1847 -0.1860 -0.1339 -0.0972 -0.1283 -0.1282 -0.0969 0.1181 0.1179 0.1179 0.1181 0.1233 0.1360 0.1362 0.1230 0.1238 0.0969 0.1133 0.1172 0.1075 0.1175 0.1177 0.1170 0.1080 0.1232 0.1127 0.0974</array>
                     <array dataType="xsd:double" dictRef="o:va" size="47">2.2206 2.0114 2.0117 5.4947 5.4937 2.0984 2.1000 2.1256 2.1534 2.1525 2.1241 3.8173 3.8197 3.8254 3.8266 4.0048 3.9607 3.9569 4.0035 4.0246 4.0053 4.0000 4.0259 3.8758 3.8733 3.8733 3.8731 1.0158 1.0117 1.0118 1.0159 1.0153 1.0092 1.0089 1.0151 0.9934 0.9858 1.0021 0.9880 1.0019 0.9910 0.9910 0.9881 1.0016 0.9944 1.0023 0.9889</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="47">2.2206 2.0114 2.0117 5.4947 5.4937 2.0984 2.1000 2.1256 2.1534 2.1525 2.1241 3.8173 3.8197 3.8254 3.8266 4.0048 3.9607 3.9569 4.0035 4.0246 4.0053 4.0000 4.0259 3.8758 3.8733 3.8733 3.8731 1.0158 1.0117 1.0118 1.0159 1.0153 1.0092 1.0089 1.0151 0.9934 0.9858 1.0021 0.9880 1.0019 0.9910 0.9910 0.9881 1.0016 0.9944 1.0023 0.9889</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="47">0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="48">0.9485 0.9484 1.8194 1.8166 1.0904 1.2072 1.2374 1.0930 1.2372 1.2065 0.8264 0.8245 0.8703 0.8962 0.8958 0.8702 1.3909 1.3834 1.3845 1.3909 1.4232 1.4100 1.4123 1.4236 1.4413 0.9737 1.4283 0.9723 1.4259 0.9732 1.4414 0.9734 0.9775 0.9853 0.9876 0.9780 0.9804 0.9749 0.9778 0.9805 0.9699 0.9799 0.9799 0.9805 0.9699 0.9802 0.9787 0.9753</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">-0.029461127</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2950.736051657006</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">0.04873 -0.03291 0.01582 6.58945 -6.21567 0.37377 -0.06375 0.04646 -0.01729</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.37451</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">0.95193</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
