<?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="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.035662"
                        y3="-1.059504"
                        z3="0.254056"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.150084"
                        y3="-1.776955"
                        z3="0.347067"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.958113"
                        y3="-2.178352"
                        z3="1.717698"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.577901"
                        y3="0.572142"
                        z3="-1.707413"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.044219"
                        y3="0.976563"
                        z3="-0.342459"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.659666"
                        y3="0.406414"
                        z3="-0.507387"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.186467"
                        y3="1.653995"
                        z3="-2.684342"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.209311"
                        y3="-0.627408"
                        z3="-2.370237"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.212837"
                        y3="2.395873"
                        z3="0.063438"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.35028"
                        y3="-0.921604"
                        z3="0.068418"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.300564"
                        y3="3.128769"
                        z3="-0.17655"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.41454"
                        y3="4.543103"
                        z3="0.304867"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.490255"
                        y3="2.60734"
                        z3="-0.923674"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.582741"
                        y3="-2.295321"
                        z3="0.81176"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.896748"
                        y3="-2.228957"
                        z3="0.897625"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.829029"
                        y3="-2.120178"
                        z3="-0.182045"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.65059"
                        y3="-2.255655"
                        z3="2.020327"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.06219"
                        y3="-2.091483"
                        z3="0.375184"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.423671"
                        y3="-1.947126"
                        z3="-0.199429"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.094912"
                        y3="-0.649391"
                        z3="0.18788"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.47681"
                        y3="0.568508"
                        z3="-0.080627"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.339733"
                        y3="-0.645851"
                        z3="0.802817"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.094852"
                        y3="1.762171"
                        z3="0.252625"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.962168"
                        y3="0.548677"
                        z3="1.139493"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.341464"
                        y3="1.756221"
                        z3="0.864364"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.745197"
                        y3="0.280161"
                        z3="0.111066"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.835438"
                        y3="1.110781"
                        z3="-0.46669"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.689546"
                        y3="2.494614"
                        z3="-2.201458"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.514093"
                        y3="1.258053"
                        z3="-3.447652"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.070238"
                        y3="2.047724"
                        z3="-3.19107"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.543086"
                        y3="-1.377808"
                        z3="-1.658064"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.076714"
                        y3="-0.30919"
                        z3="-2.952517"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.51185"
                        y3="-1.105499"
                        z3="-3.061119"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.39446"
                        y3="2.85039"
                        z3="0.614533"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.584718"
                        y3="5.230064"
                        z3="-0.527864"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.520165"
                        y3="4.870006"
                        z3="0.833805"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.264853"
                        y3="4.658861"
                        z3="0.981763"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.34886"
                        y3="1.592526"
                        z3="-1.290644"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.717771"
                        y3="3.245016"
                        z3="-1.781537"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.380675"
                        y3="2.613661"
                        z3="-0.289763"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.023879"
                        y3="-2.45252"
                        z3="1.799465"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.905588"
                        y3="-3.126303"
                        z3="0.179156"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.602963"
                        y3="-2.063969"
                        z3="-1.234768"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.395897"
                        y3="-2.328439"
                        z3="3.065532"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.052426"
                        y3="-2.789638"
                        z3="0.102167"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.333017"
                        y3="-2.008762"
                        z3="-1.286623"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.498672"
                        y3="0.580692"
                        z3="-0.547404"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.829547"
                        y3="-1.586533"
                        z3="1.025173"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.601034"
                        y3="2.70105"
                        z3="0.038162"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.930919"
                        y3="0.532898"
                        z3="1.621686"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.823028"
                        y3="2.68877"
                        z3="1.127534"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.0357,-1.0595,.2541;3.1501,-1.777,.3471;-2.9581,-2.1784,1.7177;3.5779,.5721,-1.7074;4.0442,.9766,-.3425;2.6597,.4064,-.5074;3.1865,1.654,-2.6843;4.2093,-.6274,-2.3702;4.2128,2.3959,.0634;2.3503,-.9216,.0684;5.3006,3.1288,-.1766;5.4145,4.5431,.3049;6.4903,2.6073,-.9237;.5827,-2.2953,.8118;-.8967,-2.229,.8976;-1.829,-2.1202,-.182;-1.6506,-2.2557,2.0203;-3.0622,-2.0915,.3752;-4.4237,-1.9471,-.1994;-5.0949,-.6494,.1879;-4.4768,.5685,-.0806;-6.3397,-.6459,.8028;-5.0949,1.7622,.2526;-6.9622,.5487,1.1395;-6.3415,1.7562,.8644;4.7452,.2802,.1111;1.8354,1.1108,-.4667;2.6895,2.4946,-2.2015;2.5141,1.2581,-3.4477;4.0702,2.0477,-3.1911;4.5431,-1.3778,-1.6581;5.0767,-.3092,-2.9525;3.5118,-1.1055,-3.0611;3.3945,2.8504,.6145;5.5847,5.2301,-.5279;4.5202,4.87,.8338;6.2649,4.6589,.9818;6.3489,1.5925,-1.2906;6.7178,3.245,-1.7815;7.3807,2.6137,-.2898;1.0239,-2.4525,1.7995;.9056,-3.1263,.1792;-1.603,-2.064,-1.2348;-1.3959,-2.3284,3.0655;-5.0524,-2.7896,.1022;-4.333,-2.0088,-1.2866;-3.4987,.5807,-.5474;-6.8295,-1.5865,1.0252;-4.601,2.701,.0382;-7.9309,.5329,1.6217;-6.823,2.6888,1.1275;</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">1511</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">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1139</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2016.4885033270 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">7.925e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.485 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">0.343 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.834 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.03566203"
                                 y3="-1.05950372"
                                 z3="0.25405576">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.15008353"
                                 y3="-1.77695511"
                                 z3="0.34706705">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.9581132"
                                 y3="-2.17835184"
                                 z3="1.71769753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.57790092"
                                 y3="0.57214233"
                                 z3="-1.70741261">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.0442194"
                                 y3="0.976563"
                                 z3="-0.34245923">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.65966585"
                                 y3="0.40641376"
                                 z3="-0.50738656">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.18646747"
                                 y3="1.65399496"
                                 z3="-2.68434174">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.20931101"
                                 y3="-0.62740794"
                                 z3="-2.3702374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.21283694"
                                 y3="2.39587273"
                                 z3="0.06343784">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.35027953"
                                 y3="-0.92160357"
                                 z3="0.06841828">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.30056441"
                                 y3="3.12876916"
                                 z3="-0.17654951">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.41454047"
                                 y3="4.54310345"
                                 z3="0.30486713">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.49025456"
                                 y3="2.60734041"
                                 z3="-0.92367398">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.58274089"
                                 y3="-2.29532079"
                                 z3="0.81175978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.89674754"
                                 y3="-2.22895731"
                                 z3="0.89762508">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.82902858"
                                 y3="-2.12017825"
                                 z3="-0.18204525">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.65059011"
                                 y3="-2.25565466"
                                 z3="2.0203272">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.06219049"
                                 y3="-2.09148338"
                                 z3="0.37518393">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.42367065"
                                 y3="-1.94712605"
                                 z3="-0.19942933">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.09491195"
                                 y3="-0.64939083"
                                 z3="0.18787973">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.47680971"
                                 y3="0.5685084"
                                 z3="-0.0806269">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.33973261"
                                 y3="-0.64585102"
                                 z3="0.80281702">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.09485211"
                                 y3="1.76217126"
                                 z3="0.2526252">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.9621676"
                                 y3="0.54867733"
                                 z3="1.13949302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.34146362"
                                 y3="1.75622112"
                                 z3="0.86436353">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.74519652"
                                 y3="0.28016119"
                                 z3="0.1110661">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.83543784"
                                 y3="1.11078148"
                                 z3="-0.46668993">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.68954609"
                                 y3="2.49461402"
                                 z3="-2.20145821">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.51409294"
                                 y3="1.25805343"
                                 z3="-3.44765249">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.07023763"
                                 y3="2.04772377"
                                 z3="-3.19106956">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.543086"
                                 y3="-1.37780833"
                                 z3="-1.65806415">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.0767145"
                                 y3="-0.30918984"
                                 z3="-2.95251737">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.5118496"
                                 y3="-1.10549901"
                                 z3="-3.06111857">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.39446018"
                                 y3="2.85038998"
                                 z3="0.6145326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.58471797"
                                 y3="5.2300639"
                                 z3="-0.52786418">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.52016535"
                                 y3="4.87000626"
                                 z3="0.83380469">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.26485344"
                                 y3="4.65886069"
                                 z3="0.98176276">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.34885971"
                                 y3="1.59252627"
                                 z3="-1.29064443">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.71777143"
                                 y3="3.24501615"
                                 z3="-1.78153657">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.38067548"
                                 y3="2.61366082"
                                 z3="-0.28976279">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.02387862"
                                 y3="-2.45251956"
                                 z3="1.79946529">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.90558777"
                                 y3="-3.1263027"
                                 z3="0.17915635">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.60296291"
                                 y3="-2.06396878"
                                 z3="-1.23476849">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.39589678"
                                 y3="-2.32843868"
                                 z3="3.06553193">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.0524259"
                                 y3="-2.78963786"
                                 z3="0.10216651">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.33301697"
                                 y3="-2.00876209"
                                 z3="-1.28662292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.49867199"
                                 y3="0.5806919"
                                 z3="-0.54740377">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.82954733"
                                 y3="-1.58653314"
                                 z3="1.02517287">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.60103433"
                                 y3="2.70105021"
                                 z3="0.03816164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.93091864"
                                 y3="0.53289789"
                                 z3="1.62168615">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.82302842"
                                 y3="2.68876956"
                                 z3="1.12753425">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.0357,-1.0595,.2541;3.1501,-1.777,.3471;-2.9581,-2.1784,1.7177;3.5779,.5721,-1.7074;4.0442,.9766,-.3425;2.6597,.4064,-.5074;3.1865,1.654,-2.6843;4.2093,-.6274,-2.3702;4.2128,2.3959,.0634;2.3503,-.9216,.0684;5.3006,3.1288,-.1765;5.4145,4.5431,.3049;6.4903,2.6073,-.9237;.5827,-2.2953,.8118;-.8967,-2.229,.8976;-1.829,-2.1202,-.182;-1.6506,-2.2557,2.0203;-3.0622,-2.0915,.3752;-4.4237,-1.9471,-.1994;-5.0949,-.6494,.1879;-4.4768,.5685,-.0806;-6.3397,-.6459,.8028;-5.0949,1.7622,.2526;-6.9622,.5487,1.1395;-6.3415,1.7562,.8644;4.7452,.2802,.1111;1.8354,1.1108,-.4667;2.6895,2.4946,-2.2015;2.5141,1.2581,-3.4477;4.0702,2.0477,-3.1911;4.5431,-1.3778,-1.6581;5.0767,-.3092,-2.9525;3.5118,-1.1055,-3.0611;3.3945,2.8504,.6145;5.5847,5.2301,-.5279;4.5202,4.87,.8338;6.2649,4.6589,.9818;6.3489,1.5925,-1.2906;6.7178,3.245,-1.7815;7.3807,2.6137,-.2898;1.0239,-2.4525,1.7995;.9056,-3.1263,.1792;-1.603,-2.064,-1.2348;-1.3959,-2.3284,3.0655;-5.0524,-2.7896,.1022;-4.333,-2.0088,-1.2866;-3.4987,.5807,-.5474;-6.8295,-1.5865,1.0252;-4.601,2.7011,.0382;-7.9309,.5329,1.6217;-6.823,2.6888,1.1275;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.035662"
                        y3="-1.059504"
                        z3="0.254056"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.150084"
                        y3="-1.776955"
                        z3="0.347067"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.958113"
                        y3="-2.178352"
                        z3="1.717698"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.577901"
                        y3="0.572142"
                        z3="-1.707413"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.044219"
                        y3="0.976563"
                        z3="-0.342459"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.659666"
                        y3="0.406414"
                        z3="-0.507387"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.186467"
                        y3="1.653995"
                        z3="-2.684342"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.209311"
                        y3="-0.627408"
                        z3="-2.370237"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.212837"
                        y3="2.395873"
                        z3="0.063438"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.35028"
                        y3="-0.921604"
                        z3="0.068418"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.300564"
                        y3="3.128769"
                        z3="-0.17655"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.41454"
                        y3="4.543103"
                        z3="0.304867"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.490255"
                        y3="2.60734"
                        z3="-0.923674"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.582741"
                        y3="-2.295321"
                        z3="0.81176"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.896748"
                        y3="-2.228957"
                        z3="0.897625"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.829029"
                        y3="-2.120178"
                        z3="-0.182045"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.65059"
                        y3="-2.255655"
                        z3="2.020327"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.06219"
                        y3="-2.091483"
                        z3="0.375184"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.423671"
                        y3="-1.947126"
                        z3="-0.199429"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.094912"
                        y3="-0.649391"
                        z3="0.18788"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.47681"
                        y3="0.568508"
                        z3="-0.080627"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.339733"
                        y3="-0.645851"
                        z3="0.802817"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.094852"
                        y3="1.762171"
                        z3="0.252625"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.962168"
                        y3="0.548677"
                        z3="1.139493"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.341464"
                        y3="1.756221"
                        z3="0.864364"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.745197"
                        y3="0.280161"
                        z3="0.111066"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.835438"
                        y3="1.110781"
                        z3="-0.46669"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.689546"
                        y3="2.494614"
                        z3="-2.201458"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.514093"
                        y3="1.258053"
                        z3="-3.447652"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.070238"
                        y3="2.047724"
                        z3="-3.19107"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.543086"
                        y3="-1.377808"
                        z3="-1.658064"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.076714"
                        y3="-0.30919"
                        z3="-2.952517"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.51185"
                        y3="-1.105499"
                        z3="-3.061119"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.39446"
                        y3="2.85039"
                        z3="0.614533"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.584718"
                        y3="5.230064"
                        z3="-0.527864"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.520165"
                        y3="4.870006"
                        z3="0.833805"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.264853"
                        y3="4.658861"
                        z3="0.981763"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.34886"
                        y3="1.592526"
                        z3="-1.290644"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.717771"
                        y3="3.245016"
                        z3="-1.781537"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.380675"
                        y3="2.613661"
                        z3="-0.289763"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.023879"
                        y3="-2.45252"
                        z3="1.799465"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.905588"
                        y3="-3.126303"
                        z3="0.179156"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.602963"
                        y3="-2.063969"
                        z3="-1.234768"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.395897"
                        y3="-2.328439"
                        z3="3.065532"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.052426"
                        y3="-2.789638"
                        z3="0.102167"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.333017"
                        y3="-2.008762"
                        z3="-1.286623"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.498672"
                        y3="0.580692"
                        z3="-0.547404"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.829547"
                        y3="-1.586533"
                        z3="1.025173"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.601034"
                        y3="2.70105"
                        z3="0.038162"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.930919"
                        y3="0.532898"
                        z3="1.621686"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.823028"
                        y3="2.68877"
                        z3="1.127534"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.0357,-1.0595,.2541;3.1501,-1.777,.3471;-2.9581,-2.1784,1.7177;3.5779,.5721,-1.7074;4.0442,.9766,-.3425;2.6597,.4064,-.5074;3.1865,1.654,-2.6843;4.2093,-.6274,-2.3702;4.2128,2.3959,.0634;2.3503,-.9216,.0684;5.3006,3.1288,-.1766;5.4145,4.5431,.3049;6.4903,2.6073,-.9237;.5827,-2.2953,.8118;-.8967,-2.229,.8976;-1.829,-2.1202,-.182;-1.6506,-2.2557,2.0203;-3.0622,-2.0915,.3752;-4.4237,-1.9471,-.1994;-5.0949,-.6494,.1879;-4.4768,.5685,-.0806;-6.3397,-.6459,.8028;-5.0949,1.7622,.2526;-6.9622,.5487,1.1395;-6.3415,1.7562,.8644;4.7452,.2802,.1111;1.8354,1.1108,-.4667;2.6895,2.4946,-2.2015;2.5141,1.2581,-3.4477;4.0702,2.0477,-3.1911;4.5431,-1.3778,-1.6581;5.0767,-.3092,-2.9525;3.5118,-1.1055,-3.0611;3.3945,2.8504,.6145;5.5847,5.2301,-.5279;4.5202,4.87,.8338;6.2649,4.6589,.9818;6.3489,1.5925,-1.2906;6.7178,3.245,-1.7815;7.3807,2.6137,-.2898;1.0239,-2.4525,1.7995;.9056,-3.1263,.1792;-1.603,-2.064,-1.2348;-1.3959,-2.3284,3.0655;-5.0524,-2.7896,.1022;-4.333,-2.0088,-1.2866;-3.4987,.5807,-.5474;-6.8295,-1.5865,1.0252;-4.601,2.701,.0382;-7.9309,.5329,1.6217;-6.823,2.6888,1.1275;</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">-1079.73228637</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2016.48850333</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3096.22078970</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5471.10757259</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2374.88678289</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.63849761</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.90621124</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00448976</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">90.999972173618</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">90.999972173618</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">181.999944347236</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.463416209204</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1139">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1139">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1139"
                            units="nonsi:electronvolt">-525.1974 -524.4949 -522.6991 -283.0164 -281.3558 -281.1997 -280.9861 -280.3358 -280.1489 -280.0549 -279.9646 -279.8868 -279.8373 -279.8193 -279.7386 -279.7358 -279.7039 -279.6863 -279.6684 -279.5454 -279.4184 -279.4091 -279.3736 -279.3669 -279.2377 -33.7618 -33.3925 -30.8098 -27.3929 -26.7969 -25.5728 -25.2846 -25.1311 -23.7189 -23.5221 -23.3825 -22.9675 -22.0919 -22.0247 -21.8474 -21.6923 -20.3077 -19.5703 -19.1282 -19.0862 -18.3615 -18.1039 -17.7696 -17.3819 -17.1508 -16.8718 -16.2728 -16.0840 -15.7785 -15.7311 -15.3541 -15.3008 -15.1046 -15.0508 -14.8508 -14.5990 -14.4683 -14.3413 -14.1700 -14.0564 -13.8932 -13.7316 -13.5332 -13.5059 -13.3076 -13.1857 -13.1424 -12.9562 -12.6940 -12.6740 -12.5691 -12.5031 -12.3640 -12.1220 -11.9008 -11.7456 -11.6121 -10.9116 -10.4651 -10.3699 -10.2537 -9.8248 -9.3259 -9.1841 -8.7258 -8.5088 1.6496 1.7216 2.3298 2.3874 2.4629 2.9663 3.2544 3.4136 3.6002 3.8124 3.8552 3.9497 4.2285 4.3142 4.4687 4.5959 4.6754 4.7757 4.8067 5.0160 5.0871 5.1242 5.1622 5.2511 5.3162 5.4951 5.6956 5.7189 5.8137 5.9786 6.0474 6.1458 6.2349 6.3247 6.4017 6.4965 6.5778 6.5946 6.6788 6.7916 6.8271 6.9510 7.1836 7.3139 7.4060 7.4210 7.5898 7.8367 7.9898 8.0097 8.1275 8.1926 8.2597 8.3951 8.4995 8.5882 8.7251 8.7792 8.8602 8.8916 9.1415 9.1973 9.3936 9.4947 9.7357 9.7760 9.8958 9.9513 10.0997 10.2436 10.3616 10.5569 10.5906 10.6970 10.8900 10.9384 10.9851 11.0662 11.1403 11.3324 11.4838 11.5552 11.6965 11.7412 11.8151 11.9737 12.0343 12.1305 12.1994 12.3148 12.4985 12.5332 12.6739 12.7974 12.8484 12.8926 12.9361 13.1319 13.2001 13.2711 13.3812 13.4790 13.4934 13.5768 13.6489 13.6924 13.7942 13.9799 14.0388 14.0547 14.1400 14.2146 14.2789 14.3411 14.4996 14.6163 14.6782 14.7729 14.8164 14.9266 14.9356 14.9866 15.1652 15.2752 15.4556 15.4924 15.6012 15.6709 15.7941 15.8571 16.0275 16.0518 16.0791 16.1302 16.2251 16.3073 16.4653 16.5990 16.7139 16.8006 16.8903 16.9466 17.1229 17.2603 17.3130 17.4508 17.5375 17.6929 17.8920 17.9748 18.1390 18.2786 18.4148 18.5687 18.7752 18.8645 19.1485 19.2924 19.4155 19.5779 19.7720 19.8398 19.8906 20.0243 20.1842 20.3836 20.4338 20.5454 20.6218 20.8499 20.9567 21.2003 21.2776 21.3838 21.4057 21.7055 21.7356 21.9341 22.0333 22.5059 22.6556 22.7589 22.8996 23.0109 23.2150 23.2807 23.4136 23.6055 23.7300 23.8679 23.9350 24.0447 24.2431 24.3965 24.4925 24.5949 24.7407 24.8945 25.0793 25.2907 25.5157 25.6618 25.7221 25.8780 26.1287 26.1759 26.3038 26.4589 26.7360 26.9115 27.0252 27.1432 27.2584 27.2992 27.4798 27.7545 27.8241 27.9396 28.1107 28.3495 28.3755 28.4162 28.6342 28.7550 28.8907 29.0440 29.0794 29.1503 29.2446 29.4346 29.4708 29.5071 29.5883 29.6248 29.7048 29.8549 29.8871 29.9590 30.1130 30.3187 30.6001 30.6913 30.9064 30.9447 31.2237 31.2773 31.4974 31.6061 31.8151 31.8489 31.9567 32.0761 32.2235 32.3420 32.5259 32.6630 32.7480 32.8907 33.0598 33.1258 33.2684 33.5071 33.6644 33.7418 33.8376 33.9420 34.1412 34.3163 34.4034 34.6855 34.9120 34.9977 35.0273 35.2760 35.3244 35.5326 35.6049 35.8495 35.8893 35.9881 36.0941 36.2754 36.3952 36.4531 36.7378 36.8369 36.9926 37.1571 37.1874 37.4316 37.6649 37.7252 37.7853 37.9002 37.9987 38.1575 38.1971 38.3471 38.5137 38.7190 38.7489 38.8474 38.9955 39.0414 39.2910 39.4821 39.5237 39.6786 39.9396 40.0662 40.1765 40.2579 40.2930 40.5186 40.5778 40.6516 40.8418 41.0717 41.1365 41.1722 41.2919 41.5354 41.6594 41.7429 41.8013 41.9899 42.1532 42.2174 42.3022 42.4308 42.5978 42.6656 42.7638 42.9113 42.9535 43.1564 43.2838 43.3250 43.4880 43.6617 43.7814 43.8538 43.9314 44.0971 44.2119 44.4025 44.5995 44.7868 44.8765 44.9458 45.0056 45.2307 45.3306 45.4016 45.4339 45.6448 45.8933 46.0638 46.2149 46.2879 46.4278 46.6480 46.6941 47.0592 47.0846 47.2402 47.4894 47.5422 47.7360 48.0297 48.2197 48.3397 48.3889 48.5605 48.8671 48.9371 49.0474 49.2424 49.3999 49.6034 49.7668 49.9426 50.0083 50.1685 50.2848 50.8598 51.0654 51.3916 51.6583 52.0984 52.1804 52.5971 52.7248 52.9348 53.0785 53.4207 53.5105 53.7811 53.9034 54.1209 54.5868 54.9138 55.3917 55.5916 55.8137 56.2588 56.2772 56.4891 56.7443 56.8949 57.0503 57.1558 57.5272 57.7043 57.9096 58.0827 58.1333 58.2128 58.4978 58.7341 58.9986 59.4136 59.5316 59.9081 60.1535 60.2112 60.6053 60.8713 60.9520 61.1202 61.2963 61.4866 61.7100 62.2420 62.5174 62.8015 62.8859 63.0614 63.1956 63.5388 63.9516 64.6190 64.6850 64.7668 65.2585 65.4715 65.7428 66.1404 66.3326 66.7181 66.7337 66.8755 67.2882 67.4895 67.7453 67.9449 68.4028 68.5560 68.8182 68.8961 69.1432 69.5917 69.8672 70.1257 70.3452 70.4614 70.5770 70.8332 71.1239 71.4031 71.4077 71.7109 71.9284 72.0531 72.2582 72.5720 72.7000 72.8829 73.0478 73.3465 73.4635 73.9084 74.0558 74.3498 74.5641 74.7165 74.7975 74.8460 75.0286 75.3345 75.5097 75.8586 76.0359 76.1015 76.3041 76.4222 76.4751 76.8917 76.9954 77.0596 77.4128 77.6421 77.6623 77.8261 77.9374 78.0336 78.1738 78.2512 78.5392 78.6141 78.7376 79.0007 79.0419 79.1718 79.2752 79.3888 79.4563 79.5876 79.6906 79.7715 79.9787 80.1765 80.4751 80.5971 80.6899 80.8674 81.0034 81.1005 81.2813 81.3587 81.5088 81.5942 81.7839 81.8309 81.9714 82.1775 82.2953 82.3605 82.5364 82.6999 82.8655 83.0187 83.0532 83.1554 83.3293 83.4573 83.6128 83.6530 83.8809 83.9905 84.1028 84.2058 84.3678 84.5302 84.6631 84.8060 84.8924 84.9629 85.1188 85.2359 85.2915 85.4818 85.6000 85.6375 85.7035 85.8488 85.9916 86.0435 86.2242 86.3968 86.4378 86.5813 86.7299 86.8108 86.9925 87.1859 87.2950 87.4130 87.5187 87.5705 87.8156 87.8675 88.0576 88.1846 88.3064 88.5201 88.5804 88.7837 88.8941 89.0862 89.1646 89.3166 89.4141 89.5593 89.6526 89.8191 89.8338 90.0574 90.1370 90.1989 90.3578 90.6130 90.7082 90.8828 91.0488 91.1910 91.3227 91.4732 91.7046 91.9152 91.9902 92.1255 92.2617 92.4037 92.5599 92.5990 92.7314 92.9096 92.9494 93.0758 93.1136 93.3258 93.3729 93.5612 93.6529 93.7337 93.8619 93.9806 94.0920 94.2351 94.2829 94.5027 94.6070 94.6395 94.9904 95.0141 95.1216 95.2050 95.2527 95.3918 95.4782 95.5394 95.6995 95.8016 96.0167 96.3366 96.3591 96.5007 96.6733 96.8370 96.9019 97.0416 97.2613 97.3393 97.4079 97.6032 97.6479 97.7523 98.0173 98.0313 98.1780 98.4611 98.5369 98.6092 98.7574 98.8035 98.8591 98.9539 99.1587 99.2767 99.4743 99.5382 99.7021 100.0458 100.0542 100.2960 100.3710 100.5699 100.6175 101.0488 101.0741 101.2572 101.4284 101.5727 101.6894 102.0657 102.0882 102.2772 102.4144 102.5110 102.7090 102.8147 102.9430 103.0635 103.5239 103.5858 103.6613 103.7490 103.9976 104.2064 104.2818 104.5757 104.7842 104.9722 105.0892 105.3120 105.5145 105.6038 105.6831 105.7264 105.8700 106.0130 106.1776 106.2560 106.4036 106.5027 106.7310 106.8402 106.9620 107.2848 107.3935 107.6804 107.9095 107.9260 107.9983 108.2235 108.4299 108.5655 108.7357 108.8649 108.9095 109.0681 109.1417 109.2859 109.4085 109.5815 109.6600 109.7246 110.0414 110.0594 110.1300 110.3139 110.3734 110.4684 110.6343 110.9354 110.9784 111.2018 111.3782 111.4920 111.7716 111.9674 112.1068 112.2393 112.5410 112.6849 112.7712 112.9330 113.0455 113.1102 113.3678 113.4975 113.6785 113.8293 114.0150 114.1685 114.2263 114.4088 114.6324 114.6603 114.8734 114.9346 115.0027 115.3177 115.4204 115.4648 115.7791 115.8077 116.0003 116.1125 116.3228 116.3636 116.4123 116.6029 116.6137 116.8609 117.1113 117.1968 117.2321 117.3808 117.4693 117.6424 117.8414 117.9029 118.0305 118.2029 118.4568 118.5404 118.6014 118.7056 118.8280 119.0805 119.2216 119.3448 119.3917 119.5079 119.7209 119.9680 120.2797 120.4145 120.4866 120.6401 120.7854 120.9688 121.1115 121.1365 121.3565 121.5739 121.7719 122.2209 122.5521 122.6712 122.8627 122.9901 123.1047 123.2356 123.5302 123.7334 124.1599 124.2172 124.5155 124.9007 125.0842 125.2698 125.6948 125.8764 125.9710 126.1036 126.2946 126.5209 126.8388 127.0977 127.1447 127.4744 127.7296 127.8657 128.1185 128.6883 128.9420 128.9928 129.0033 129.2411 129.4063 129.5415 129.6460 130.1156 130.2133 130.4181 130.5817 130.6824 130.7724 131.0418 131.0858 131.3394 131.4696 131.7391 131.9966 132.1346 132.5914 132.8201 133.0222 133.2153 133.3834 133.5842 133.8192 133.9180 134.0615 134.3758 134.4502 134.7264 134.9195 134.9965 135.0686 135.6469 135.7698 136.3293 136.5180 136.8877 137.1465 137.4295 138.3682 138.6075 138.6199 138.7498 138.9692 139.1351 139.5400 139.8323 140.1007 140.1141 140.2208 141.0439 141.1186 141.2643 141.5218 141.6183 142.1929 142.3070 142.5057 142.6781 142.7487 142.8154 143.2900 143.6594 143.9420 144.2654 144.2732 144.4883 144.6165 144.8582 144.9759 145.2435 145.3499 145.4555 145.5209 145.8219 145.9736 146.7198 147.0679 147.1352 147.3858 147.5913 147.6820 148.0101 148.1938 148.3681 148.5203 148.8647 149.0922 149.2117 149.2930 149.4753 149.5438 149.7175 149.8154 149.9564 150.2661 150.5906 150.7609 150.9372 151.1838 151.3180 151.4479 151.5963 152.0420 152.0953 152.4611 152.7119 152.9322 153.2445 153.5672 153.6845 154.1916 154.2402 154.5009 154.9842 155.1376 155.4619 155.7012 155.9466 156.5797 156.9874 157.1830 157.6056 157.6450 157.8106 158.0038 158.8843 159.0480 159.0844 159.4816 159.7082 159.9425 160.2463 160.5965 161.1554 161.4001 161.7844 162.1758 162.5071 162.5817 163.2767 164.9869 165.5953 167.3729 168.0215 168.4798 168.7274 169.9821 171.9862 172.1728 173.1936 175.8088 178.3036 178.6786 179.1506 182.6285 184.7025 185.4329 186.7846 187.0914 188.7360 189.2133 189.4503 189.6721 192.7363 193.1862 196.4109 199.4676 201.6697 204.6257 205.7048 206.9905 617.8863 621.9652 622.0452 626.7431 630.7934 632.7262 634.8596 635.5162 636.5293 637.3304 638.7877 639.3665 639.5133 641.3462 643.0166 643.5880 644.9218 647.6975 650.5047 650.9614 652.2435 659.3874 1199.8890 1206.7166 1210.3450</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="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.253979 -0.389331 -0.247500 0.079500 -0.028593 -0.090132 -0.241023 -0.268847 -0.183348 0.334493 -0.029262 -0.211841 -0.238248 0.058979 -0.019969 -0.272440 -0.031610 0.203533 -0.113746 0.048220 -0.152670 -0.144583 -0.129140 -0.122845 -0.131772 0.107805 0.079744 0.081369 0.093286 0.085615 0.104896 0.081561 0.087536 0.089735 0.083373 0.079282 0.086455 0.082174 0.085331 0.096674 0.090417 0.102832 0.128693 0.136842 0.092253 0.105782 0.117092 0.105185 0.124317 0.123322 0.124584</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">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 H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">8.2540 8.3893 8.2475 5.9205 6.0286 6.0901 6.2410 6.2688 6.1833 5.6655 6.0293 6.2118 6.2382 5.9410 6.0200 6.2724 6.0316 5.7965 6.1137 5.9518 6.1527 6.1446 6.1291 6.1228 6.1318 0.8922 0.9203 0.9186 0.9067 0.9144 0.8951 0.9184 0.9125 0.9103 0.9166 0.9207 0.9135 0.9178 0.9147 0.9033 0.9096 0.8972 0.8713 0.8632 0.9077 0.8942 0.8829 0.8948 0.8757 0.8767 0.8754</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.2540 -0.3893 -0.2475 0.0795 -0.0286 -0.0901 -0.2410 -0.2688 -0.1833 0.3345 -0.0293 -0.2118 -0.2382 0.0590 -0.0200 -0.2724 -0.0316 0.2035 -0.1137 0.0482 -0.1527 -0.1446 -0.1291 -0.1228 -0.1318 0.1078 0.0797 0.0814 0.0933 0.0856 0.1049 0.0816 0.0875 0.0897 0.0834 0.0793 0.0865 0.0822 0.0853 0.0967 0.0904 0.1028 0.1287 0.1368 0.0923 0.1058 0.1171 0.1052 0.1243 0.1233 0.1246</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1305 2.1160 2.3128 3.7218 3.8098 3.8896 3.9081 3.9037 3.8542 4.2387 3.7398 3.9399 3.9377 3.8740 3.7246 4.0214 3.9847 3.6370 3.8876 3.6872 3.9857 3.9961 3.9693 3.9636 3.9619 1.0268 1.0341 1.0076 1.0057 1.0027 1.0214 1.0024 1.0030 1.0130 0.9989 1.0107 0.9978 1.0112 0.9998 1.0023 1.0045 0.9942 1.0184 1.0083 1.0114 1.0033 1.0117 1.0113 1.0011 1.0008 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1305 2.1160 2.3128 3.7218 3.8098 3.8896 3.9081 3.9037 3.8542 4.2387 3.7398 3.9399 3.9377 3.8740 3.7246 4.0214 3.9847 3.6370 3.8876 3.6872 3.9857 3.9961 3.9693 3.9636 3.9619 1.0268 1.0341 1.0076 1.0057 1.0027 1.0214 1.0024 1.0030 1.0130 0.9989 1.0107 0.9978 1.0112 0.9998 1.0023 1.0045 0.9942 1.0184 1.0083 1.0114 1.0033 1.0117 1.0113 1.0011 1.0008 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">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="53">1.1773 0.8844 1.9518 1.1463 1.0749 0.9309 0.8712 0.9378 0.9526 0.9379 0.9412 0.9997 1.0310 1.0249 0.9891 0.9932 0.9913 0.9863 0.9894 0.9931 1.8527 1.0022 0.9685 0.9641 0.9852 0.9980 0.9823 0.9999 0.9874 0.9851 0.9291 0.9904 0.9846 1.2090 1.6604 1.6583 0.9553 0.9788 0.9155 0.8969 1.0099 1.0209 1.3831 1.3929 1.4728 0.9606 1.4505 0.9714 1.4191 0.9752 1.4385 0.9766 0.9740</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.021905601</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.754191970325</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">27.34137 -27.62784 -0.28647 18.23151 -17.70416 0.52735 -12.20596 11.78451 -0.42146</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.73334</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.86400</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
