<?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="0.998456"
                        y3="-1.069738"
                        z3="-1.538543"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.23953"
                        y3="-2.725727"
                        z3="-0.689142"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.307175"
                        y3="-2.434063"
                        z3="1.890456"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.109077"
                        y3="0.595451"
                        z3="0.082393"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.150451"
                        y3="0.829374"
                        z3="-1.400443"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.207354"
                        y3="-0.578755"
                        z3="-0.876773"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.343772"
                        y3="0.872486"
                        z3="0.904269"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.825877"
                        y3="0.864985"
                        z3="0.831098"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.340019"
                        y3="1.393689"
                        z3="-2.090494"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.119525"
                        y3="-1.573547"
                        z3="-1.016906"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.696648"
                        y3="2.678415"
                        z3="-2.075929"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.900845"
                        y3="3.163654"
                        z3="-2.824552"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.936246"
                        y3="3.733332"
                        z3="-1.331656"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.151665"
                        y3="-1.922214"
                        z3="-1.54593"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.821295"
                        y3="-1.945346"
                        z3="-0.216279"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.904702"
                        y3="-1.11735"
                        z3="0.219044"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.506572"
                        y3="-2.721913"
                        z3="0.84833"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.159977"
                        y3="-1.461713"
                        z3="1.503162"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.151056"
                        y3="-0.985614"
                        z3="2.507781"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.227923"
                        y3="-0.154117"
                        z3="1.866044"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.264671"
                        y3="-0.767053"
                        z3="1.168508"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.195924"
                        y3="1.233051"
                        z3="1.931638"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.249999"
                        y3="-0.010622"
                        z3="0.555308"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.180124"
                        y3="1.995275"
                        z3="1.317418"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.210282"
                        y3="1.375122"
                        z3="0.628337"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.195623"
                        y3="1.111899"
                        z3="-1.835024"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.180841"
                        y3="-1.058426"
                        z3="-0.885415"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.384972"
                        y3="1.92435"
                        z3="1.194709"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.262313"
                        y3="0.648504"
                        z3="0.364084"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.335707"
                        y3="0.275688"
                        z3="1.8181"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.835103"
                        y3="1.884219"
                        z3="1.223682"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.718523"
                        y3="0.187992"
                        z3="1.680834"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.937931"
                        y3="0.759675"
                        z3="0.212128"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.94516"
                        y3="0.697449"
                        z3="-2.664473"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.61645"
                        y3="3.640944"
                        z3="-2.150234"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.415018"
                        y3="2.354093"
                        z3="-3.341081"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.625421"
                        y3="3.915343"
                        z3="-3.568447"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.586889"
                        y3="4.255986"
                        z3="-0.626033"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.554311"
                        y3="4.492169"
                        z3="-2.019478"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.091507"
                        y3="3.331873"
                        z3="-0.775258"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.124008"
                        y3="-2.92581"
                        z3="-1.870909"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.812567"
                        y3="-1.49268"
                        z3="-2.29756"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.430493"
                        y3="-0.37445"
                        z3="-0.359069"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.240159"
                        y3="-3.483626"
                        z3="0.998647"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.646646"
                        y3="-0.405875"
                        z3="3.287529"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.59514"
                        y3="-1.847475"
                        z3="3.015087"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.297623"
                        y3="-1.848176"
                        z3="1.103027"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.39319"
                        y3="1.723361"
                        z3="2.469327"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.051539"
                        y3="-0.502691"
                        z3="0.020019"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.141446"
                        y3="3.074868"
                        z3="1.380249"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.979758"
                        y3="1.96701"
                        z3="0.150464"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" 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 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" 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 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" 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:.9985,-1.0697,-1.5385;2.2395,-2.7257,-.6891;-1.3072,-2.4341,1.8905;3.1091,.5955,.0824;3.1505,.8294,-1.4004;3.2074,-.5788,-.8768;4.3438,.8725,.9043;1.8259,.865,.8311;4.34,1.3937,-2.0905;2.1195,-1.5735,-1.0169;4.6966,2.6784,-2.0759;5.9008,3.1637,-2.8246;3.9362,3.7333,-1.3317;-.1517,-1.9222,-1.5459;-.8213,-1.9453,-.2163;-1.9047,-1.1174,.219;-.5066,-2.7219,.8483;-2.16,-1.4617,1.5032;-3.1511,-.9856,2.5078;-4.2279,-.1541,1.866;-5.2647,-.7671,1.1685;-4.1959,1.2331,1.9316;-6.25,-.0106,.5553;-5.1801,1.9953,1.3174;-6.2103,1.3751,.6283;2.1956,1.1119,-1.835;4.1808,-1.0584,-.8854;4.385,1.9244,1.1947;5.2623,.6485,.3641;4.3357,.2757,1.8181;1.8351,1.8842,1.2237;1.7185,.188,1.6808;.9379,.7597,.2121;4.9452,.6974,-2.6645;6.6165,3.6409,-2.1502;6.415,2.3541,-3.3411;5.6254,3.9153,-3.5684;4.5869,4.256,-.626;3.5543,4.4922,-2.0195;3.0915,3.3319,-.7753;.124,-2.9258,-1.8709;-.8126,-1.4927,-2.2976;-2.4305,-.3745,-.3591;.2402,-3.4836,.9986;-2.6466,-.4059,3.2875;-3.5951,-1.8475,3.0151;-5.2976,-1.8482,1.103;-3.3932,1.7234,2.4693;-7.0515,-.5027,.02;-5.1414,3.0749,1.3802;-6.9798,1.967,.1505;</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">2092.5423913496 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">7.568e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.649 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">0.265 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.920 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="0.99845637"
                                 y3="-1.06973817"
                                 z3="-1.53854293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.2395304"
                                 y3="-2.72572661"
                                 z3="-0.68914184">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.30717472"
                                 y3="-2.43406318"
                                 z3="1.89045583">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.10907651"
                                 y3="0.59545123"
                                 z3="0.08239263">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.15045146"
                                 y3="0.8293745"
                                 z3="-1.40044292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.20735381"
                                 y3="-0.57875477"
                                 z3="-0.87677305">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.34377176"
                                 y3="0.87248558"
                                 z3="0.90426916">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.82587718"
                                 y3="0.86498529"
                                 z3="0.83109801">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.34001921"
                                 y3="1.39368873"
                                 z3="-2.09049395">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.11952484"
                                 y3="-1.57354726"
                                 z3="-1.01690635">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.69664836"
                                 y3="2.67841526"
                                 z3="-2.07592905">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.90084547"
                                 y3="3.16365351"
                                 z3="-2.82455161">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.93624557"
                                 y3="3.73333192"
                                 z3="-1.33165643">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.15166518"
                                 y3="-1.92221402"
                                 z3="-1.54593003">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.82129496"
                                 y3="-1.94534562"
                                 z3="-0.2162788">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.90470239"
                                 y3="-1.11734991"
                                 z3="0.2190436">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.50657174"
                                 y3="-2.72191265"
                                 z3="0.84833042">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.15997673"
                                 y3="-1.46171254"
                                 z3="1.50316236">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.15105558"
                                 y3="-0.98561402"
                                 z3="2.50778128">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.22792289"
                                 y3="-0.15411661"
                                 z3="1.86604374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.26467147"
                                 y3="-0.76705296"
                                 z3="1.16850847">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.19592427"
                                 y3="1.23305053"
                                 z3="1.93163829">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.24999894"
                                 y3="-0.01062181"
                                 z3="0.55530825">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.18012397"
                                 y3="1.99527483"
                                 z3="1.31741825">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.21028162"
                                 y3="1.37512243"
                                 z3="0.62833668">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.19562332"
                                 y3="1.11189915"
                                 z3="-1.83502371">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.18084053"
                                 y3="-1.05842647"
                                 z3="-0.88541454">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.38497217"
                                 y3="1.92435014"
                                 z3="1.19470947">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.26231329"
                                 y3="0.64850411"
                                 z3="0.36408401">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.33570663"
                                 y3="0.27568781"
                                 z3="1.8181003">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.83510279"
                                 y3="1.8842191"
                                 z3="1.22368229">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.71852257"
                                 y3="0.18799187"
                                 z3="1.68083383">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.93793142"
                                 y3="0.7596752"
                                 z3="0.2121277">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.94516019"
                                 y3="0.69744863"
                                 z3="-2.66447346">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.61644963"
                                 y3="3.6409436"
                                 z3="-2.15023357">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.41501794"
                                 y3="2.35409313"
                                 z3="-3.34108142">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.62542078"
                                 y3="3.91534265"
                                 z3="-3.5684475">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.586889"
                                 y3="4.25598637"
                                 z3="-0.62603328">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.55431055"
                                 y3="4.49216864"
                                 z3="-2.01947807">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.09150692"
                                 y3="3.33187323"
                                 z3="-0.77525785">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.12400826"
                                 y3="-2.92581048"
                                 z3="-1.87090897">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.81256732"
                                 y3="-1.49267973"
                                 z3="-2.29755981">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.43049264"
                                 y3="-0.3744496"
                                 z3="-0.35906864">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.24015933"
                                 y3="-3.48362625"
                                 z3="0.99864708">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.64664604"
                                 y3="-0.4058746"
                                 z3="3.28752898">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.59513953"
                                 y3="-1.84747496"
                                 z3="3.01508653">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.29762333"
                                 y3="-1.84817589"
                                 z3="1.10302652">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.39319004"
                                 y3="1.72336128"
                                 z3="2.46932657">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.05153858"
                                 y3="-0.5026907"
                                 z3="0.02001946">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.14144611"
                                 y3="3.07486795"
                                 z3="1.38024944">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.97975812"
                                 y3="1.96701034"
                                 z3="0.15046363">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" 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 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" 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 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" 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:.9985,-1.0697,-1.5385;2.2395,-2.7257,-.6891;-1.3072,-2.4341,1.8905;3.1091,.5955,.0824;3.1505,.8294,-1.4004;3.2074,-.5788,-.8768;4.3438,.8725,.9043;1.8259,.865,.8311;4.34,1.3937,-2.0905;2.1195,-1.5735,-1.0169;4.6966,2.6784,-2.0759;5.9008,3.1637,-2.8246;3.9362,3.7333,-1.3317;-.1517,-1.9222,-1.5459;-.8213,-1.9453,-.2163;-1.9047,-1.1173,.219;-.5066,-2.7219,.8483;-2.16,-1.4617,1.5032;-3.1511,-.9856,2.5078;-4.2279,-.1541,1.866;-5.2647,-.7671,1.1685;-4.1959,1.2331,1.9316;-6.25,-.0106,.5553;-5.1801,1.9953,1.3174;-6.2103,1.3751,.6283;2.1956,1.1119,-1.835;4.1808,-1.0584,-.8854;4.385,1.9244,1.1947;5.2623,.6485,.3641;4.3357,.2757,1.8181;1.8351,1.8842,1.2237;1.7185,.188,1.6808;.9379,.7597,.2121;4.9452,.6974,-2.6645;6.6164,3.6409,-2.1502;6.415,2.3541,-3.3411;5.6254,3.9153,-3.5684;4.5869,4.256,-.626;3.5543,4.4922,-2.0195;3.0915,3.3319,-.7753;.124,-2.9258,-1.8709;-.8126,-1.4927,-2.2976;-2.4305,-.3744,-.3591;.2402,-3.4836,.9986;-2.6466,-.4059,3.2875;-3.5951,-1.8475,3.0151;-5.2976,-1.8482,1.103;-3.3932,1.7234,2.4693;-7.0515,-.5027,.02;-5.1414,3.0749,1.3802;-6.9798,1.967,.1505;</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="0.998456"
                        y3="-1.069738"
                        z3="-1.538543"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.23953"
                        y3="-2.725727"
                        z3="-0.689142"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.307175"
                        y3="-2.434063"
                        z3="1.890456"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.109077"
                        y3="0.595451"
                        z3="0.082393"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.150451"
                        y3="0.829374"
                        z3="-1.400443"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.207354"
                        y3="-0.578755"
                        z3="-0.876773"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.343772"
                        y3="0.872486"
                        z3="0.904269"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.825877"
                        y3="0.864985"
                        z3="0.831098"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.340019"
                        y3="1.393689"
                        z3="-2.090494"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.119525"
                        y3="-1.573547"
                        z3="-1.016906"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.696648"
                        y3="2.678415"
                        z3="-2.075929"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.900845"
                        y3="3.163654"
                        z3="-2.824552"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.936246"
                        y3="3.733332"
                        z3="-1.331656"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.151665"
                        y3="-1.922214"
                        z3="-1.54593"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.821295"
                        y3="-1.945346"
                        z3="-0.216279"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.904702"
                        y3="-1.11735"
                        z3="0.219044"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.506572"
                        y3="-2.721913"
                        z3="0.84833"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.159977"
                        y3="-1.461713"
                        z3="1.503162"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.151056"
                        y3="-0.985614"
                        z3="2.507781"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.227923"
                        y3="-0.154117"
                        z3="1.866044"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.264671"
                        y3="-0.767053"
                        z3="1.168508"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.195924"
                        y3="1.233051"
                        z3="1.931638"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.249999"
                        y3="-0.010622"
                        z3="0.555308"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.180124"
                        y3="1.995275"
                        z3="1.317418"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.210282"
                        y3="1.375122"
                        z3="0.628337"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.195623"
                        y3="1.111899"
                        z3="-1.835024"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.180841"
                        y3="-1.058426"
                        z3="-0.885415"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.384972"
                        y3="1.92435"
                        z3="1.194709"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.262313"
                        y3="0.648504"
                        z3="0.364084"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.335707"
                        y3="0.275688"
                        z3="1.8181"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.835103"
                        y3="1.884219"
                        z3="1.223682"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.718523"
                        y3="0.187992"
                        z3="1.680834"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.937931"
                        y3="0.759675"
                        z3="0.212128"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.94516"
                        y3="0.697449"
                        z3="-2.664473"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.61645"
                        y3="3.640944"
                        z3="-2.150234"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.415018"
                        y3="2.354093"
                        z3="-3.341081"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.625421"
                        y3="3.915343"
                        z3="-3.568447"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.586889"
                        y3="4.255986"
                        z3="-0.626033"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.554311"
                        y3="4.492169"
                        z3="-2.019478"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.091507"
                        y3="3.331873"
                        z3="-0.775258"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.124008"
                        y3="-2.92581"
                        z3="-1.870909"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.812567"
                        y3="-1.49268"
                        z3="-2.29756"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.430493"
                        y3="-0.37445"
                        z3="-0.359069"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.240159"
                        y3="-3.483626"
                        z3="0.998647"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.646646"
                        y3="-0.405875"
                        z3="3.287529"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.59514"
                        y3="-1.847475"
                        z3="3.015087"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.297623"
                        y3="-1.848176"
                        z3="1.103027"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.39319"
                        y3="1.723361"
                        z3="2.469327"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.051539"
                        y3="-0.502691"
                        z3="0.020019"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.141446"
                        y3="3.074868"
                        z3="1.380249"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.979758"
                        y3="1.96701"
                        z3="0.150464"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" 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 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" 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 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" 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">
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               </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">-1079.72972968</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2092.54239135</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3172.27212103</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5623.24034036</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2450.96821932</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.64142528</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.91169560</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00448226</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000217478967</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000217478967</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000434957935</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.467086246774</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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53.7415 54.1095 54.4223 54.4796 54.7528 55.0419 55.1309 55.4665 55.9264 56.0747 56.2025 56.4130 56.6216 56.8374 56.9960 57.1695 57.3352 57.5933 57.7963 58.1720 58.2571 58.4142 58.5798 58.7446 59.4040 59.4431 59.6693 59.7796 59.9365 60.2691 60.5938 60.8890 61.0761 61.4670 61.5819 61.9355 62.2243 62.3640 62.6467 62.8614 62.9948 63.1320 63.8698 63.9895 64.1916 64.5455 64.8156 64.9777 65.1102 65.1461 65.3715 65.9989 66.4875 66.5861 66.8549 67.1977 67.2068 67.3622 67.5307 67.7282 68.6424 68.8034 68.9822 69.3430 69.4044 69.7109 69.9748 70.1579 70.2729 70.6868 70.8832 71.0046 71.1755 71.7376 71.8011 72.0375 72.0779 72.4279 72.6524 73.0511 73.0753 73.2583 73.3843 73.5749 73.8580 74.1158 74.4461 74.6027 74.8233 74.9905 75.1370 75.1855 75.3846 75.6128 75.8414 75.9265 76.0877 76.2803 76.3797 76.4735 76.5594 76.8641 77.0473 77.3188 77.4654 77.5522 77.7363 77.8716 77.9521 78.2037 78.3827 78.4996 78.5719 78.6490 78.7522 78.9242 79.0071 79.3265 79.3514 79.4051 79.4844 79.5591 79.6858 79.9956 79.9989 80.1495 80.3527 80.4947 80.6093 80.8483 81.0149 81.1473 81.3785 81.5195 81.7378 82.0186 82.0772 82.2515 82.2975 82.4135 82.5292 82.6228 82.8124 82.8600 83.0620 83.1340 83.3934 83.4982 83.5229 83.6428 83.6981 83.8855 84.1399 84.2823 84.4458 84.4862 84.7675 84.8248 84.9170 84.9995 85.0892 85.1305 85.3617 85.5416 85.5786 85.6303 85.8442 85.9008 85.9919 86.1251 86.2078 86.2520 86.4647 86.6897 86.7367 86.8025 86.9744 87.0575 87.2378 87.2625 87.3906 87.6183 87.6846 87.7887 87.8791 88.0731 88.1935 88.3290 88.4098 88.5941 88.7155 88.8129 88.9459 88.9519 89.2471 89.3130 89.4341 89.5896 89.6307 89.6676 89.8561 90.1042 90.1994 90.3589 90.6013 90.7113 91.0319 91.1080 91.1798 91.4136 91.5124 91.6201 91.7550 91.9190 92.1428 92.2042 92.3067 92.5293 92.6556 92.6874 92.7559 92.8692 92.9214 93.0430 93.3073 93.4284 93.5192 93.6549 93.6978 93.7652 93.9303 94.0524 94.0652 94.4009 94.4675 94.7004 94.7749 94.8904 94.9798 95.0846 95.2738 95.3546 95.4734 95.6699 95.7319 95.8610 96.0259 96.0671 96.3939 96.4637 96.5428 96.6928 96.7142 97.0191 97.0764 97.2511 97.3539 97.5303 97.6036 97.7685 97.7833 97.9994 98.1538 98.3278 98.3816 98.5747 98.6230 98.7197 98.8247 99.0545 99.2530 99.3283 99.4277 99.5986 99.7214 99.9459 100.1115 100.1911 100.4809 100.5414 100.7411 100.7712 100.8098 101.1860 101.3569 101.4479 101.6904 101.7380 101.9886 102.1908 102.3042 102.3811 102.4990 102.6833 102.8647 102.9238 103.2011 103.2203 103.4083 103.5657 103.6978 103.9716 104.2299 104.3386 104.5040 104.7132 104.9516 105.1316 105.2727 105.3532 105.5311 105.5857 105.7048 105.7567 106.0676 106.3052 106.5072 106.5949 106.6958 106.9791 106.9980 107.0242 107.1815 107.3513 107.4727 107.5398 107.6703 107.8255 108.0437 108.2389 108.3920 108.5933 108.7189 108.8335 108.8986 109.1551 109.2564 109.4140 109.4870 109.5775 109.7120 109.8024 109.9973 110.3084 110.3800 110.4605 110.5797 110.7756 110.8432 111.0851 111.1366 111.2422 111.4698 111.7049 111.9121 112.0640 112.1991 112.3697 112.4205 112.6777 112.8386 112.8916 112.9324 113.3151 113.4203 113.6074 113.7091 114.0386 114.2415 114.5171 114.5277 114.6119 114.7381 114.7841 114.9523 115.0901 115.1406 115.2164 115.5908 115.6187 115.7337 115.8752 115.9499 116.1673 116.2779 116.4558 116.5038 116.6048 116.7047 116.9958 117.2082 117.3246 117.4113 117.5356 117.7097 117.7413 117.9697 118.1253 118.1464 118.2745 118.4095 118.5375 118.6150 118.7402 118.9032 118.9969 119.1131 119.3894 119.5226 119.7055 119.9911 120.1677 120.3754 120.4751 120.4973 120.5989 120.7367 120.9625 120.9816 121.1535 121.4514 121.8159 121.8642 122.2849 122.5284 122.7196 122.9384 123.0808 123.5044 123.6332 123.8938 124.1629 124.2079 124.4311 124.5501 124.8964 125.2296 125.3731 125.4565 125.7261 125.9985 126.1328 126.5307 126.5670 126.7896 127.1784 127.3836 127.6525 127.9655 128.1627 128.4369 128.9005 128.9408 129.1014 129.3364 129.4403 129.6265 129.6937 129.8897 130.0179 130.0521 130.3749 130.5729 130.8115 131.0912 131.2313 131.4115 131.4411 131.7122 131.7677 132.0099 132.1422 132.6934 132.7344 132.9165 133.1497 133.4349 133.5381 133.7026 133.9312 134.0734 134.5115 134.6214 134.8787 135.1092 135.3011 135.4654 135.6562 136.1631 136.2511 136.5251 136.7919 137.3679 137.7486 138.1450 138.3308 138.5186 138.6451 139.0127 139.3232 139.6433 139.7894 140.1395 140.2161 140.8256 141.0445 141.2503 141.3314 141.6637 141.8917 142.2488 142.4532 142.4961 142.6533 142.7489 143.2985 143.4935 143.7388 143.8381 144.2337 144.4292 144.6895 144.8101 145.0086 145.1431 145.2461 145.4519 145.5086 145.6809 145.8772 146.2451 146.3113 146.7799 146.9064 147.2521 147.3647 147.4403 147.8206 148.1816 148.2110 148.3183 148.6073 148.8598 149.0617 149.1808 149.3451 149.5622 149.7516 150.0842 150.1218 150.2476 150.5288 150.7362 151.0459 151.5201 151.5363 151.6368 152.0830 152.3801 152.4290 152.4751 152.7463 152.9545 153.2840 153.6863 153.9112 154.3116 154.4787 154.6077 154.8106 155.1906 155.2851 155.4582 156.3715 156.6009 157.1644 157.3755 157.5762 157.6241 158.1773 158.5101 158.9094 158.9741 159.1331 159.2429 159.7498 160.0165 160.5074 160.9082 161.0384 161.4408 161.5692 162.0519 162.2100 162.7431 163.4569 164.9349 165.3224 165.9889 167.9954 168.4311 169.2468 169.9353 171.8437 172.5047 173.5811 176.3293 178.3030 178.8081 180.1857 182.0812 184.7522 184.9714 186.9917 187.2786 188.8801 189.0063 189.2316 189.4895 192.8557 193.9158 196.6336 199.0572 201.6487 204.5189 205.2932 207.6799 620.3765 621.7171 622.8944 626.7174 630.7874 632.7469 634.7941 635.1684 636.8992 637.3472 638.8097 639.4634 639.6534 641.9472 643.0385 643.3809 645.0808 648.0142 650.5142 651.3030 652.1580 659.5659 1199.5111 1206.1993 1210.7698</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">-0.263087 -0.380773 -0.254221 0.075601 0.012251 -0.095603 -0.251801 -0.275890 -0.217467 0.340963 -0.016931 -0.209957 -0.247353 0.035699 -0.085530 -0.255433 0.003420 0.175437 -0.057886 0.014165 -0.162087 -0.143586 -0.117610 -0.125566 -0.129336 0.103160 0.083945 0.081227 0.083633 0.099770 0.082756 0.100680 0.089036 0.090007 0.084253 0.079639 0.085265 0.088231 0.098001 0.082677 0.119404 0.098271 0.137674 0.157072 0.087345 0.101073 0.113764 0.108709 0.125502 0.125050 0.126438</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">8.2631 8.3808 8.2542 5.9244 5.9877 6.0956 6.2518 6.2759 6.2175 5.6590 6.0169 6.2100 6.2474 5.9643 6.0855 6.2554 5.9966 5.8246 6.0579 5.9858 6.1621 6.1436 6.1176 6.1256 6.1293 0.8968 0.9161 0.9188 0.9164 0.9002 0.9172 0.8993 0.9110 0.9100 0.9157 0.9204 0.9147 0.9118 0.9020 0.9173 0.8806 0.9017 0.8623 0.8429 0.9127 0.8989 0.8862 0.8913 0.8745 0.8749 0.8736</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">-0.2631 -0.3808 -0.2542 0.0756 0.0123 -0.0956 -0.2518 -0.2759 -0.2175 0.3410 -0.0169 -0.2100 -0.2474 0.0357 -0.0855 -0.2554 0.0034 0.1754 -0.0579 0.0142 -0.1621 -0.1436 -0.1176 -0.1256 -0.1293 0.1032 0.0839 0.0812 0.0836 0.0998 0.0828 0.1007 0.0890 0.0900 0.0843 0.0796 0.0853 0.0882 0.0980 0.0827 0.1194 0.0983 0.1377 0.1571 0.0873 0.1011 0.1138 0.1087 0.1255 0.1251 0.1264</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1048 2.1171 2.3060 3.7349 3.7787 3.8447 3.9049 3.9153 3.8665 4.2805 3.7357 3.9386 3.9378 3.8714 3.6831 3.9791 3.9626 3.6811 3.8484 3.6795 3.9861 3.9704 3.9520 3.9629 3.9551 1.0227 1.0311 1.0016 1.0076 1.0053 1.0047 1.0017 1.0161 1.0141 0.9989 1.0107 0.9981 0.9989 1.0035 1.0096 1.0087 0.9977 1.0088 1.0141 1.0066 1.0076 1.0098 1.0115 1.0001 1.0005 0.9996</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1048 2.1171 2.3060 3.7349 3.7787 3.8447 3.9049 3.9153 3.8665 4.2805 3.7357 3.9386 3.9378 3.8714 3.6831 3.9791 3.9626 3.6811 3.8484 3.6795 3.9861 3.9704 3.9520 3.9629 3.9551 1.0227 1.0311 1.0016 1.0076 1.0053 1.0047 1.0017 1.0161 1.0141 0.9989 1.0107 0.9981 0.9989 1.0035 1.0096 1.0087 0.9977 1.0088 1.0141 1.0066 1.0076 1.0098 1.0115 1.0001 1.0005 0.9996</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">1.1750 0.8982 1.9700 1.1375 1.0685 0.9157 0.8778 0.9346 0.9578 0.9381 0.9405 0.9998 1.0334 1.0083 0.9923 0.9923 0.9921 0.9891 0.9962 0.9831 1.8618 1.0005 0.9680 0.9582 0.9850 0.9978 0.9823 0.9894 0.9844 1.0010 0.8672 1.0298 0.9966 1.2201 1.6778 1.6568 0.9549 0.9626 0.9351 0.8564 1.0015 1.0280 1.3707 1.3832 1.4630 0.9838 1.4493 0.9786 1.4175 0.9767 1.4370 0.9770 0.9738</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">-0.024483781</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.754213465537</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">20.38764 -20.78500 -0.39736 21.64097 -20.53948 1.10149 -3.47644 3.40688 -0.06956</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.17303</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.98161</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
