<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">S O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="52">1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.700845"
                        y3="-2.792303"
                        z3="-1.403072"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.386462"
                        y3="1.856657"
                        z3="-0.851387"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.27288"
                        y3="1.465408"
                        z3="1.346315"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.018903"
                        y3="-2.785071"
                        z3="1.145781"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.993192"
                        y3="1.053658"
                        z3="-1.586897"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.754925"
                        y3="-0.305204"
                        z3="1.076629"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.848983"
                        y3="-1.03364"
                        z3="0.134684"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.024169"
                        y3="0.485275"
                        z3="0.027402"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.432446"
                        y3="-0.203907"
                        z3="2.548604"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.237738"
                        y3="-0.465215"
                        z3="0.822784"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.530438"
                        y3="-1.577184"
                        z3="0.517568"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.820715"
                        y3="1.314807"
                        z3="0.287938"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.619412"
                        y3="-1.927451"
                        z3="-0.391733"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.760617"
                        y3="-1.816817"
                        z3="-1.876234"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.320626"
                        y3="-2.509623"
                        z3="0.030131"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.356623"
                        y3="-1.784601"
                        z3="-2.480685"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.194539"
                        y3="2.652147"
                        z3="-0.789745"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.051436"
                        y3="1.841518"
                        z3="-0.851745"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.601228"
                        y3="0.955002"
                        z3="0.131568"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.94721"
                        y3="1.850604"
                        z3="-1.867893"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.777737"
                        y3="0.509762"
                        z3="-0.368034"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.839191"
                        y3="-0.370523"
                        z3="0.185429"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.057053"
                        y3="0.416408"
                        z3="0.60604"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.141103"
                        y3="0.955296"
                        z3="1.885262"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.098931"
                        y3="0.644926"
                        z3="-0.285288"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.244058"
                        y3="1.702731"
                        z3="2.268073"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.203374"
                        y3="1.394101"
                        z3="0.092932"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.279346"
                        y3="1.925277"
                        z3="1.371701"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.333802"
                        y3="-1.580136"
                        z3="-0.669616"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.605908"
                        y3="0.815723"
                        z3="-0.826239"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.856158"
                        y3="-1.065774"
                        z3="3.066978"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.885528"
                        y3="0.692542"
                        z3="2.97301"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.372162"
                        y3="-0.159948"
                        z3="2.772896"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.790828"
                        y3="0.390661"
                        z3="1.212382"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.617574"
                        y3="-1.360802"
                        z3="1.316685"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.468329"
                        y3="-0.551424"
                        z3="-0.240212"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.289233"
                        y3="-1.700072"
                        z3="1.567504"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.308051"
                        y3="-2.681449"
                        z3="-2.263616"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.312872"
                        y3="-0.921264"
                        z3="-2.164666"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.332618"
                        y3="-2.191824"
                        z3="-3.489355"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.033039"
                        y3="-0.768411"
                        z3="-2.507474"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.207594"
                        y3="3.273012"
                        z3="0.107453"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.254901"
                        y3="3.31102"
                        z3="-1.655684"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.178199"
                        y3="0.697189"
                        z3="1.08734"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.972209"
                        y3="2.371682"
                        z3="-2.811952"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.111976"
                        y3="-1.129613"
                        z3="-0.551539"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.417987"
                        y3="-0.909604"
                        z3="1.035466"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.334558"
                        y3="0.787026"
                        z3="2.589214"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.046878"
                        y3="0.231263"
                        z3="-1.28528"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.296386"
                        y3="2.110052"
                        z3="3.269435"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.007114"
                        y3="1.561342"
                        z3="-0.612381"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.141631"
                        y3="2.507111"
                        z3="1.669664"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
               </bondArray>
               <formula concise="C23H24O4S">
                  <atomArray count="23 24 4 1" elementType="C H O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.3086999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:-.7008,-2.7923,-1.4031;2.3865,1.8567,-.8514;2.2729,1.4654,1.3463;-.0189,-2.7851,1.1458;-1.9932,1.0537,-1.5869;4.7549,-.3052,1.0766;3.849,-1.0336,.1347;4.0242,.4853,.0274;4.4324,-.2039,2.5486;6.2377,-.4652,.8228;2.5304,-1.5772,.5176;2.8207,1.3148,.2879;1.6194,-1.9275,-.3917;1.7606,-1.8168,-1.8762;.3206,-2.5096,.0301;.3566,-1.7846,-2.4807;1.1945,2.6521,-.7897;-.0514,1.8415,-.8517;-.6012,.955,.1316;-.9472,1.8506,-1.8679;-1.7777,.5098,-.368;-2.8392,-.3705,.1854;-4.0571,.4164,.606;-4.1411,.9553,1.8853;-5.0989,.6449,-.2853;-5.2441,1.7027,2.2681;-6.2034,1.3941,.0929;-6.2793,1.9253,1.3717;4.3338,-1.5801,-.6696;4.6059,.8157,-.8262;4.8562,-1.0658,3.067;4.8855,.6925,2.973;3.3722,-.1599,2.7729;6.7908,.3907,1.2124;6.6176,-1.3608,1.3167;6.4683,-.5514,-.2402;2.2892,-1.7001,1.5675;2.3081,-2.6814,-2.2636;2.3129,-.9213,-2.1647;.3326,-2.1918,-3.4894;-.033,-.7684,-2.5075;1.2076,3.273,.1075;1.2549,3.311,-1.6557;-.1782,.6972,1.0873;-.9722,2.3717,-2.812;-3.112,-1.1296,-.5515;-2.418,-.9096,1.0355;-3.3346,.787,2.5892;-5.0469,.2313,-1.2853;-5.2964,2.1101,3.2694;-7.0071,1.5613,-.6124;-7.1416,2.5071,1.6697;</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">1638</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">210</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1215</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2818.6656710358 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">7.774e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.293 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">0.251 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.550 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="-0.70084462"
                                 y3="-2.79230268"
                                 z3="-1.40307179">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.386462"
                                 y3="1.85665693"
                                 z3="-0.85138674">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.27287959"
                                 y3="1.46540817"
                                 z3="1.34631539">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.01890276"
                                 y3="-2.78507148"
                                 z3="1.14578109">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.99319247"
                                 y3="1.05365841"
                                 z3="-1.58689716">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.75492521"
                                 y3="-0.30520417"
                                 z3="1.07662923">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.84898316"
                                 y3="-1.03363959"
                                 z3="0.13468394">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.02416933"
                                 y3="0.48527493"
                                 z3="0.02740183">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.43244559"
                                 y3="-0.20390664"
                                 z3="2.5486042">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.23773755"
                                 y3="-0.46521472"
                                 z3="0.82278392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.5304383"
                                 y3="-1.57718407"
                                 z3="0.51756782">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.82071525"
                                 y3="1.31480662"
                                 z3="0.28793835">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.6194118"
                                 y3="-1.92745139"
                                 z3="-0.39173253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.7606171"
                                 y3="-1.81681684"
                                 z3="-1.87623428">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.32062597"
                                 y3="-2.50962304"
                                 z3="0.03013101">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.35662316"
                                 y3="-1.78460137"
                                 z3="-2.48068486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.19453904"
                                 y3="2.65214745"
                                 z3="-0.78974523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.05143626"
                                 y3="1.84151836"
                                 z3="-0.85174539">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.60122814"
                                 y3="0.95500184"
                                 z3="0.13156782">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.94721021"
                                 y3="1.85060404"
                                 z3="-1.86789318">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.7777366"
                                 y3="0.50976231"
                                 z3="-0.36803415">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.83919095"
                                 y3="-0.37052252"
                                 z3="0.18542889">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.05705342"
                                 y3="0.41640763"
                                 z3="0.60604031">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.14110292"
                                 y3="0.95529623"
                                 z3="1.88526204">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.09893081"
                                 y3="0.64492569"
                                 z3="-0.28528809">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.2440582"
                                 y3="1.70273072"
                                 z3="2.26807349">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.20337428"
                                 y3="1.39410073"
                                 z3="0.09293156">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.27934601"
                                 y3="1.92527742"
                                 z3="1.37170056">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.33380207"
                                 y3="-1.58013646"
                                 z3="-0.66961624">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.60590762"
                                 y3="0.81572335"
                                 z3="-0.82623869">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.85615819"
                                 y3="-1.06577425"
                                 z3="3.06697811">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.88552791"
                                 y3="0.6925422"
                                 z3="2.97301008">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.37216206"
                                 y3="-0.15994795"
                                 z3="2.77289592">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.79082831"
                                 y3="0.3906605"
                                 z3="1.21238155">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.61757408"
                                 y3="-1.36080229"
                                 z3="1.31668491">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.46832871"
                                 y3="-0.55142404"
                                 z3="-0.24021216">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.28923311"
                                 y3="-1.70007202"
                                 z3="1.56750387">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.30805132"
                                 y3="-2.68144869"
                                 z3="-2.26361639">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.31287206"
                                 y3="-0.92126365"
                                 z3="-2.16466621">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.33261777"
                                 y3="-2.19182448"
                                 z3="-3.48935513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.03303862"
                                 y3="-0.7684113"
                                 z3="-2.50747442">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.20759378"
                                 y3="3.27301154"
                                 z3="0.10745331">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.25490063"
                                 y3="3.31101996"
                                 z3="-1.65568437">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.17819861"
                                 y3="0.69718884"
                                 z3="1.0873404">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.97220931"
                                 y3="2.37168227"
                                 z3="-2.81195224">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.1119761"
                                 y3="-1.1296128"
                                 z3="-0.55153916">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.41798673"
                                 y3="-0.90960364"
                                 z3="1.0354665">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.3345581"
                                 y3="0.78702556"
                                 z3="2.58921402">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.04687845"
                                 y3="0.2312628"
                                 z3="-1.28528022">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.2963863"
                                 y3="2.11005171"
                                 z3="3.26943493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.0071138"
                                 y3="1.56134196"
                                 z3="-0.61238059">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.14163118"
                                 y3="2.50711133"
                                 z3="1.66966355">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                        </bondArray>
                        <formula concise="C23H24O4S">
                           <atomArray count="23 24 4 1" elementType="C H O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.3086999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:-.7008,-2.7923,-1.4031;2.3865,1.8567,-.8514;2.2729,1.4654,1.3463;-.0189,-2.7851,1.1458;-1.9932,1.0537,-1.5869;4.7549,-.3052,1.0766;3.849,-1.0336,.1347;4.0242,.4853,.0274;4.4324,-.2039,2.5486;6.2377,-.4652,.8228;2.5304,-1.5772,.5176;2.8207,1.3148,.2879;1.6194,-1.9275,-.3917;1.7606,-1.8168,-1.8762;.3206,-2.5096,.0301;.3566,-1.7846,-2.4807;1.1945,2.6521,-.7897;-.0514,1.8415,-.8517;-.6012,.955,.1316;-.9472,1.8506,-1.8679;-1.7777,.5098,-.368;-2.8392,-.3705,.1854;-4.0571,.4164,.606;-4.1411,.9553,1.8853;-5.0989,.6449,-.2853;-5.2441,1.7027,2.2681;-6.2034,1.3941,.0929;-6.2793,1.9253,1.3717;4.3338,-1.5801,-.6696;4.6059,.8157,-.8262;4.8562,-1.0658,3.067;4.8855,.6925,2.973;3.3722,-.1599,2.7729;6.7908,.3907,1.2124;6.6176,-1.3608,1.3167;6.4683,-.5514,-.2402;2.2892,-1.7001,1.5675;2.3081,-2.6814,-2.2636;2.3129,-.9213,-2.1647;.3326,-2.1918,-3.4894;-.033,-.7684,-2.5075;1.2076,3.273,.1075;1.2549,3.311,-1.6557;-.1782,.6972,1.0873;-.9722,2.3717,-2.812;-3.112,-1.1296,-.5515;-2.418,-.9096,1.0355;-3.3346,.787,2.5892;-5.0469,.2313,-1.2853;-5.2964,2.1101,3.2694;-7.0071,1.5613,-.6124;-7.1416,2.5071,1.6697;</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>
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                        id="a1"
                        x3="-0.700845"
                        y3="-2.792303"
                        z3="-1.403072"/>
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                        id="a2"
                        x3="2.386462"
                        y3="1.856657"
                        z3="-0.851387"/>
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                        id="a3"
                        x3="2.27288"
                        y3="1.465408"
                        z3="1.346315"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.018903"
                        y3="-2.785071"
                        z3="1.145781"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.993192"
                        y3="1.053658"
                        z3="-1.586897"/>
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                        id="a6"
                        x3="4.754925"
                        y3="-0.305204"
                        z3="1.076629"/>
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                        id="a7"
                        x3="3.848983"
                        y3="-1.03364"
                        z3="0.134684"/>
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                        id="a8"
                        x3="4.024169"
                        y3="0.485275"
                        z3="0.027402"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.432446"
                        y3="-0.203907"
                        z3="2.548604"/>
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                        id="a10"
                        x3="6.237738"
                        y3="-0.465215"
                        z3="0.822784"/>
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                        id="a11"
                        x3="2.530438"
                        y3="-1.577184"
                        z3="0.517568"/>
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                        id="a12"
                        x3="2.820715"
                        y3="1.314807"
                        z3="0.287938"/>
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                        id="a13"
                        x3="1.619412"
                        y3="-1.927451"
                        z3="-0.391733"/>
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                        id="a14"
                        x3="1.760617"
                        y3="-1.816817"
                        z3="-1.876234"/>
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                        id="a15"
                        x3="0.320626"
                        y3="-2.509623"
                        z3="0.030131"/>
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                        id="a16"
                        x3="0.356623"
                        y3="-1.784601"
                        z3="-2.480685"/>
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                        id="a17"
                        x3="1.194539"
                        y3="2.652147"
                        z3="-0.789745"/>
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                        id="a18"
                        x3="-0.051436"
                        y3="1.841518"
                        z3="-0.851745"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.601228"
                        y3="0.955002"
                        z3="0.131568"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.94721"
                        y3="1.850604"
                        z3="-1.867893"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.777737"
                        y3="0.509762"
                        z3="-0.368034"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.839191"
                        y3="-0.370523"
                        z3="0.185429"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.057053"
                        y3="0.416408"
                        z3="0.60604"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.141103"
                        y3="0.955296"
                        z3="1.885262"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.098931"
                        y3="0.644926"
                        z3="-0.285288"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.244058"
                        y3="1.702731"
                        z3="2.268073"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.203374"
                        y3="1.394101"
                        z3="0.092932"/>
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                        id="a28"
                        x3="-6.279346"
                        y3="1.925277"
                        z3="1.371701"/>
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                        id="a29"
                        x3="4.333802"
                        y3="-1.580136"
                        z3="-0.669616"/>
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                        id="a30"
                        x3="4.605908"
                        y3="0.815723"
                        z3="-0.826239"/>
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                        id="a31"
                        x3="4.856158"
                        y3="-1.065774"
                        z3="3.066978"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.885528"
                        y3="0.692542"
                        z3="2.97301"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.372162"
                        y3="-0.159948"
                        z3="2.772896"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.790828"
                        y3="0.390661"
                        z3="1.212382"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.617574"
                        y3="-1.360802"
                        z3="1.316685"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.468329"
                        y3="-0.551424"
                        z3="-0.240212"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.289233"
                        y3="-1.700072"
                        z3="1.567504"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.308051"
                        y3="-2.681449"
                        z3="-2.263616"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.312872"
                        y3="-0.921264"
                        z3="-2.164666"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.332618"
                        y3="-2.191824"
                        z3="-3.489355"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.033039"
                        y3="-0.768411"
                        z3="-2.507474"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.207594"
                        y3="3.273012"
                        z3="0.107453"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.254901"
                        y3="3.31102"
                        z3="-1.655684"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.178199"
                        y3="0.697189"
                        z3="1.08734"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.972209"
                        y3="2.371682"
                        z3="-2.811952"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.111976"
                        y3="-1.129613"
                        z3="-0.551539"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.417987"
                        y3="-0.909604"
                        z3="1.035466"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.334558"
                        y3="0.787026"
                        z3="2.589214"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.046878"
                        y3="0.231263"
                        z3="-1.28528"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.296386"
                        y3="2.110052"
                        z3="3.269435"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.007114"
                        y3="1.561342"
                        z3="-0.612381"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.141631"
                        y3="2.507111"
                        z3="1.669664"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
               </bondArray>
               <formula concise="C23H24O4S">
                  <atomArray count="23 24 4 1" elementType="C H O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.3086999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:-.7008,-2.7923,-1.4031;2.3865,1.8567,-.8514;2.2729,1.4654,1.3463;-.0189,-2.7851,1.1458;-1.9932,1.0537,-1.5869;4.7549,-.3052,1.0766;3.849,-1.0336,.1347;4.0242,.4853,.0274;4.4324,-.2039,2.5486;6.2377,-.4652,.8228;2.5304,-1.5772,.5176;2.8207,1.3148,.2879;1.6194,-1.9275,-.3917;1.7606,-1.8168,-1.8762;.3206,-2.5096,.0301;.3566,-1.7846,-2.4807;1.1945,2.6521,-.7897;-.0514,1.8415,-.8517;-.6012,.955,.1316;-.9472,1.8506,-1.8679;-1.7777,.5098,-.368;-2.8392,-.3705,.1854;-4.0571,.4164,.606;-4.1411,.9553,1.8853;-5.0989,.6449,-.2853;-5.2441,1.7027,2.2681;-6.2034,1.3941,.0929;-6.2793,1.9253,1.3717;4.3338,-1.5801,-.6696;4.6059,.8157,-.8262;4.8562,-1.0658,3.067;4.8855,.6925,2.973;3.3722,-.1599,2.7729;6.7908,.3907,1.2124;6.6176,-1.3608,1.3167;6.4683,-.5514,-.2402;2.2892,-1.7001,1.5675;2.3081,-2.6814,-2.2636;2.3129,-.9213,-2.1647;.3326,-2.1918,-3.4894;-.033,-.7684,-2.5075;1.2076,3.273,.1075;1.2549,3.311,-1.6557;-.1782,.6972,1.0873;-.9722,2.3717,-2.812;-3.112,-1.1296,-.5515;-2.418,-.9096,1.0355;-3.3346,.787,2.5892;-5.0469,.2313,-1.2853;-5.2964,2.1101,3.2694;-7.0071,1.5613,-.6124;-7.1416,2.5071,1.6697;</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">-1590.07750570</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2818.66567104</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4408.74317674</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7777.27636605</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3368.53318932</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3174.35489239</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1584.27738669</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00366105</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">105.000021543293</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">105.000021543293</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">210.000043086586</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-135.011601387662</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            size="1215"
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-9.1692 -9.0947 -9.0425 -8.4393 0.2918 1.7308 1.8527 2.0932 2.3618 2.6136 2.7968 3.2793 3.3431 3.4986 3.6507 3.7930 3.9535 4.0571 4.1091 4.3488 4.3635 4.4577 4.5919 4.7095 4.7525 4.8158 4.8827 5.0331 5.1371 5.2575 5.3280 5.4045 5.5290 5.6827 5.7649 5.9264 5.9803 6.1531 6.1664 6.3143 6.3513 6.4565 6.5913 6.6966 6.7021 6.8839 6.9723 7.0558 7.2497 7.3198 7.4042 7.6077 7.6304 7.7194 7.8976 8.0037 8.0977 8.2186 8.3535 8.4054 8.5914 8.6089 8.7944 8.8103 8.9129 8.9966 9.0850 9.2532 9.2798 9.3506 9.4611 9.6780 9.7602 9.9488 10.0293 10.1445 10.2909 10.3675 10.4472 10.5076 10.6782 10.7757 10.8225 10.8760 10.9575 11.0210 11.2326 11.4289 11.5828 11.6042 11.6953 11.7792 11.8446 12.0007 12.1060 12.1936 12.2446 12.2708 12.4565 12.5287 12.5347 12.6518 12.7160 12.8328 12.9744 13.0088 13.1431 13.1781 13.3082 13.3948 13.5135 13.5407 13.6433 13.7231 13.8462 13.8912 13.9397 13.9863 14.0708 14.1035 14.1737 14.2279 14.3753 14.4677 14.5457 14.6111 14.7038 14.7746 14.7905 14.8934 14.9538 14.9611 15.1404 15.2431 15.4757 15.5986 15.6426 15.7800 15.9577 15.9796 16.0420 16.1101 16.2329 16.2918 16.3882 16.5308 16.6406 16.6551 16.8766 16.9740 17.0105 17.0542 17.2486 17.3794 17.4193 17.6213 17.7201 17.7781 17.8943 18.0490 18.1692 18.3392 18.4375 18.5776 18.6389 18.8432 18.9294 19.1807 19.2524 19.5701 19.6839 19.8577 19.9645 20.0428 20.1322 20.1829 20.4825 20.6093 20.6433 20.6712 20.7953 20.9854 20.9946 21.2053 21.3177 21.5180 21.6127 21.6948 21.8878 21.9117 22.0836 22.1490 22.2654 22.3924 22.5676 22.6631 22.7758 22.9292 23.1579 23.2988 23.4795 23.5241 23.6731 23.7228 23.8242 24.1720 24.2448 24.3001 24.4067 24.4432 24.5838 24.8201 24.9274 24.9948 25.2652 25.2988 25.3521 25.6480 25.6918 25.9609 26.1371 26.2929 26.4057 26.6657 26.6906 26.9451 26.9927 27.0932 27.3249 27.3943 27.4553 27.5487 27.6806 27.8416 27.9289 28.0833 28.1675 28.2975 28.4309 28.6404 28.8261 28.9330 29.0056 29.1585 29.1843 29.2483 29.3511 29.4491 29.5110 29.7280 29.8370 29.9735 30.0327 30.1978 30.4176 30.4832 30.4987 30.7612 30.8225 30.9687 31.0012 31.1829 31.2284 31.3571 31.4293 31.6406 31.7615 31.9523 32.1835 32.2214 32.3398 32.4228 32.5328 32.7252 32.8349 32.9725 33.1594 33.2569 33.3641 33.5052 33.6014 33.7002 33.7876 33.9224 34.0956 34.2819 34.4119 34.4332 34.6042 34.7569 34.9140 35.0189 35.1572 35.2591 35.4131 35.4760 35.6204 35.7022 35.8687 35.9373 36.1501 36.3022 36.3137 36.4107 36.8432 36.8469 36.9789 37.0910 37.2572 37.4061 37.6870 37.7660 37.8497 38.0181 38.1047 38.3226 38.4386 38.5334 38.6103 38.6801 38.8575 38.9166 38.9494 39.2168 39.3607 39.4084 39.6139 39.8182 40.0059 40.0635 40.1292 40.3166 40.3896 40.4765 40.6120 40.7509 40.7839 40.9164 40.9983 41.1616 41.1938 41.4444 41.5410 41.7008 41.7507 41.8722 42.1261 42.1900 42.2520 42.5353 42.5878 42.6544 42.9858 43.0989 43.1777 43.2747 43.3451 43.4204 43.5177 43.7837 43.8035 44.0461 44.2419 44.2881 44.3404 44.4117 44.5586 44.5917 44.6838 44.7847 45.0000 45.0754 45.1728 45.4311 45.5474 45.6583 45.8070 45.8330 45.9427 46.1566 46.3341 46.4128 46.4874 46.5332 46.6349 46.8908 47.0508 47.1234 47.4087 47.4983 47.6580 47.7409 47.9157 48.1354 48.2441 48.5005 48.6368 48.8050 48.9158 48.9728 49.0397 49.2075 49.4450 49.5117 49.5990 49.9032 50.1624 50.2696 50.4660 50.5019 50.7520 51.1190 51.2063 51.2844 51.3775 51.7979 51.8138 52.0399 52.1553 52.4070 52.7912 52.9118 53.0328 53.2429 53.5017 53.7577 53.9297 54.1522 54.3214 54.4698 54.9477 55.0080 55.2500 55.3879 55.4600 55.6657 55.8424 56.0431 56.2184 56.3310 56.6478 56.7037 56.8875 57.1158 57.3726 57.5421 57.6306 58.0712 58.1574 58.4193 58.4825 58.6987 58.8397 59.0590 59.3533 59.5785 59.8496 59.9179 60.0926 60.3724 60.4715 60.7148 61.0185 61.1015 61.3516 61.3842 61.6987 61.8878 62.1872 62.5651 62.6521 62.8933 63.1663 63.3660 63.6304 63.8026 64.0821 64.2483 64.3526 64.6625 64.7432 65.0207 65.0896 65.2105 65.3739 65.7347 65.9418 66.1921 66.3560 66.5925 67.2337 67.4168 67.6349 67.7461 67.7631 68.1340 68.2718 69.1232 69.3859 69.5353 69.6006 69.7448 70.1976 70.3747 70.5089 70.7659 70.8832 71.0463 71.1613 71.2589 71.4648 71.8211 71.9315 72.1640 72.2741 72.4897 72.5663 72.6646 72.8185 73.0778 73.6023 73.6481 73.8235 74.2541 74.4066 74.5671 74.7335 74.8291 75.0801 75.4110 75.5119 75.5904 75.8363 76.0451 76.3278 76.4377 76.4647 76.7379 76.8435 76.9418 77.0999 77.3726 77.4331 77.5672 77.6774 77.7961 77.9819 78.1605 78.3079 78.5299 78.7230 78.8449 78.9181 79.0341 79.1532 79.3309 79.5491 79.6017 79.7263 79.7758 79.9120 80.1332 80.2226 80.2772 80.5305 80.5804 80.7425 81.0040 81.0911 81.3459 81.4977 81.6726 81.7143 81.9090 82.0861 82.3896 82.4670 82.5840 82.6938 82.8716 82.9020 83.0340 83.1956 83.3501 83.4987 83.5919 83.6886 83.8446 83.9739 84.1418 84.3787 84.4232 84.5688 84.6159 84.7370 84.9169 85.0101 85.1769 85.2993 85.4597 85.6175 85.6756 85.7808 85.8303 85.9314 85.9868 86.1940 86.2914 86.4479 86.5160 86.6051 86.7965 86.8603 86.9062 87.1133 87.2396 87.4060 87.5051 87.5975 87.7061 87.8428 87.9303 88.0606 88.2197 88.3227 88.3974 88.5376 88.6472 88.7324 88.8780 88.9687 89.2245 89.2866 89.3676 89.4362 89.5422 89.6696 89.7397 89.8156 89.9507 90.2049 90.2833 90.2903 90.4852 90.6171 90.8108 90.8707 91.0969 91.1675 91.3351 91.5036 91.6577 91.7534 91.8678 91.9593 92.1484 92.2413 92.3486 92.4866 92.5126 92.6947 92.8458 92.9066 93.0801 93.1524 93.2121 93.3415 93.6037 93.6917 93.8590 93.9365 94.0529 94.1384 94.1979 94.3359 94.4266 94.4898 94.6195 94.7309 94.9223 94.9912 95.0470 95.1317 95.2180 95.5520 95.6511 95.7068 95.8400 95.8815 96.0033 96.1430 96.2961 96.4218 96.4587 96.7545 96.8588 96.9791 97.0239 97.2970 97.4073 97.5476 97.7536 97.9701 97.9882 98.1961 98.3671 98.3914 98.5240 98.6556 98.7888 98.9961 99.1637 99.2373 99.4192 99.4347 99.5671 99.5843 99.7721 100.1169 100.2301 100.3569 100.4092 100.5983 100.6840 100.8255 100.9216 101.0254 101.1994 101.5284 101.5656 101.7456 102.0684 102.2343 102.3316 102.4671 102.4689 102.6769 102.7661 102.9818 103.0940 103.2088 103.4031 103.5796 103.6829 103.7248 104.0025 104.0870 104.1387 104.3729 104.4591 104.6690 104.7918 105.0137 105.0287 105.2700 105.5571 105.6307 105.8052 105.8637 105.9724 106.0472 106.0984 106.5200 106.6252 106.7344 106.7747 106.9395 107.0315 107.1977 107.3815 107.4534 107.4681 107.6504 107.7237 107.9040 108.2258 108.4149 108.5246 108.6993 109.0091 109.0631 109.1397 109.3358 109.5956 109.6850 109.7951 109.9267 110.0659 110.1562 110.3811 110.5267 110.7098 110.8354 110.9957 111.0692 111.2599 111.5134 111.6604 111.7813 111.8759 112.0253 112.2823 112.4735 112.6072 112.6225 112.7504 112.8510 113.0389 113.2095 113.3206 113.5492 113.6317 113.7090 114.0697 114.2905 114.4629 114.5364 114.6319 114.6579 114.8970 115.2360 115.3913 115.4731 115.6244 115.6635 115.9549 115.9917 116.1285 116.2856 116.3105 116.4612 116.5956 116.7045 116.8012 117.1050 117.2300 117.3904 117.4919 117.5433 117.6755 117.7880 118.0530 118.3309 118.5161 118.6130 118.6738 118.8402 118.8557 119.0586 119.1304 119.2722 119.4265 119.5867 119.7592 119.8520 119.9677 120.1365 120.2995 120.5418 120.6392 120.6464 120.8191 121.0189 121.3170 121.3656 121.4656 121.7011 122.0077 122.0633 122.6007 122.8826 123.0201 123.2016 123.5397 123.5871 123.8516 124.0341 124.1262 124.3712 124.6885 124.8833 124.9935 125.5516 125.6916 125.8175 126.3912 126.5029 126.5597 126.7313 127.0754 127.1813 127.5735 127.8673 127.9844 128.0868 128.5974 128.6550 128.8750 129.0882 129.4209 129.4591 129.6113 130.0246 130.1132 130.2991 130.3522 130.4947 130.8793 131.0352 131.3578 131.6232 131.7247 131.9635 132.1501 132.4438 132.6370 132.9666 133.0145 133.2299 133.3094 133.3774 133.6205 133.6894 133.7981 134.2289 134.4716 134.6500 134.7530 134.8069 135.3908 135.5991 135.7468 135.9941 136.0877 136.2924 136.7671 136.8502 137.3612 137.5210 137.6732 138.0327 138.0762 138.4267 138.7704 138.7965 139.0483 139.2770 139.6353 139.8710 140.0562 140.3786 140.8483 141.0218 141.2629 141.6535 141.8869 141.9673 142.2846 142.4140 143.0277 143.2046 143.4059 143.4555 143.6442 143.9421 144.1863 144.4807 144.5082 144.6598 144.8395 144.9362 145.1850 145.2465 145.6448 145.7430 145.8712 146.3672 146.5677 146.6184 147.3130 147.3920 147.7440 147.9121 148.1440 148.2730 148.5761 148.8713 149.1152 149.2101 149.4718 149.5037 150.0266 150.1173 150.4013 150.6861 150.9015 151.0482 151.1672 151.3634 152.1201 152.2540 152.3146 152.5290 152.6437 152.8052 152.9693 153.2382 153.4346 153.5981 153.8711 154.1605 154.4165 154.8618 154.9883 155.2857 155.6475 156.0778 156.5500 156.7061 157.0996 157.2179 157.4988 158.0654 158.3972 158.6687 159.0433 159.2460 159.3251 159.4396 159.5963 159.9537 160.3349 160.9239 161.0904 161.3822 161.7090 162.3994 162.6789 163.6506 164.6658 164.8560 165.5445 168.2711 168.6185 168.7028 170.2005 171.1229 172.0084 172.5130 173.3998 176.3789 176.5110 178.0678 178.6476 179.4920 179.9285 180.7934 180.9572 182.4198 184.7533 185.7066 186.0680 186.9980 188.0129 188.7281 189.0701 189.2406 189.7947 189.9636 190.1557 190.6582 192.0225 192.6197 194.0869 194.7320 196.4627 196.5218 199.8188 201.3826 201.9351 204.7563 205.0728 207.0893 248.0989 260.5883 260.8652 543.7447 620.1606 622.9818 624.7646 625.8228 632.9018 633.4400 633.8286 634.4419 635.0327 635.1344 636.4045 637.2573 638.6251 639.6490 640.4159 641.0146 642.0675 642.8483 645.3612 647.6305 650.5458 652.4928 659.7365 1200.0591 1201.1951 1208.9748 1211.4803</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="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">S O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="52">-0.058405 -0.255813 -0.380626 -0.327528 -0.254694 0.128173 -0.076056 -0.100849 -0.250879 -0.245984 -0.051144 0.345596 -0.120951 -0.170258 0.247390 -0.132017 0.048396 -0.050171 -0.284789 -0.050236 0.233086 -0.113136 0.079419 -0.165210 -0.169409 -0.129811 -0.128737 -0.128546 0.093579 0.087151 0.088556 0.089921 0.094866 0.095034 0.092147 0.070352 0.125862 0.105138 0.089187 0.113850 0.107438 0.119439 0.094741 0.157669 0.131402 0.105953 0.116410 0.111323 0.106000 0.122391 0.121387 0.123393</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">S O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="52">16.0584 8.2558 8.3806 8.3275 8.2547 5.8718 6.0761 6.1008 6.2509 6.2460 6.0511 5.6544 6.1210 6.1703 5.7526 6.1320 5.9516 6.0502 6.2848 6.0502 5.7669 6.1131 5.9206 6.1652 6.1694 6.1298 6.1287 6.1285 0.9064 0.9128 0.9114 0.9101 0.9051 0.9050 0.9079 0.9296 0.8741 0.8949 0.9108 0.8862 0.8926 0.8806 0.9053 0.8423 0.8686 0.8940 0.8836 0.8887 0.8940 0.8776 0.8786 0.8766</array>
                     <array dataType="xsd:double" dictRef="o:za" size="52">16.0000 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 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="52">-0.0584 -0.2558 -0.3806 -0.3275 -0.2547 0.1282 -0.0761 -0.1008 -0.2509 -0.2460 -0.0511 0.3456 -0.1210 -0.1703 0.2474 -0.1320 0.0484 -0.0502 -0.2848 -0.0502 0.2331 -0.1131 0.0794 -0.1652 -0.1694 -0.1298 -0.1287 -0.1285 0.0936 0.0872 0.0886 0.0899 0.0949 0.0950 0.0921 0.0704 0.1259 0.1051 0.0892 0.1138 0.1074 0.1194 0.0947 0.1577 0.1314 0.1060 0.1164 0.1113 0.1060 0.1224 0.1214 0.1234</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">2.3926 2.1220 2.1034 2.1613 2.2950 3.8079 3.8543 3.8253 3.9096 3.9031 3.7895 4.2111 3.5906 3.9827 4.2053 3.9796 3.9108 3.6545 3.9802 3.9579 3.5224 3.7973 3.6519 4.0017 4.0215 3.9703 3.9631 3.9544 1.0048 1.0306 0.9995 1.0049 1.0224 1.0045 1.0052 1.0061 1.0254 1.0042 1.0120 1.0094 0.9965 1.0034 0.9978 1.0243 1.0083 1.0207 1.0193 1.0121 1.0168 1.0012 1.0011 1.0001</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">2.3926 2.1220 2.1034 2.1613 2.2950 3.8079 3.8543 3.8253 3.9096 3.9031 3.7895 4.2111 3.5906 3.9827 4.2053 3.9796 3.9108 3.6545 3.9802 3.9579 3.5224 3.7973 3.6519 4.0017 4.0215 3.9703 3.9631 3.9544 1.0048 1.0306 0.9995 1.0049 1.0224 1.0045 1.0052 1.0061 1.0254 1.0042 1.0120 1.0094 0.9965 1.0034 0.9978 1.0243 1.0083 1.0207 1.0193 1.0121 1.0168 1.0012 1.0011 1.0001</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="52">0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="55">1.2062 0.9984 1.1741 0.8853 1.9259 2.0044 1.1442 1.0528 0.9577 0.9373 0.9399 0.9350 0.8652 0.9714 1.0025 0.9932 1.0136 0.9925 0.9848 0.9929 0.9952 0.9957 0.9809 1.7318 0.9716 0.9705 0.9833 0.9527 0.9866 0.9958 0.9933 0.9860 0.9165 1.0228 0.9854 1.2308 1.6374 1.6052 0.9427 1.0020 0.8842 0.8436 1.0083 1.0267 1.3648 1.3836 1.4686 0.9764 1.4610 0.9787 1.4244 0.9767 1.4302 0.9774 0.9750</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="55">0 14 0 15 1 11 1 16 2 11 3 14 4 19 4 20 5 6 5 7 5 8 5 9 6 7 6 10 6 28 7 11 7 29 8 30 8 31 8 32 9 33 9 34 9 35 10 12 10 36 12 13 12 14 13 15 13 37 13 38 15 39 15 40 16 17 16 41 16 42 17 18 17 19 18 20 18 43 19 44 20 21 21 22 21 45 21 46 22 23 22 24 23 25 23 47 24 26 24 48 25 27 25 49 26 27 26 50 27 51</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.031272470</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1590.108778170245</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">16.26833 -14.85003 1.41830 3.85343 -3.17741 0.67603 3.61216 -4.97677 -1.36461</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.08105</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.28960</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
