<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.858257"
                        y3="-2.331937"
                        z3="-0.719073"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.87089"
                        y3="-1.322966"
                        z3="1.275518"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.325268"
                        y3="-2.337949"
                        z3="0.943369"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.188654"
                        y3="0.377293"
                        z3="0.059579"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.909699"
                        y3="1.125076"
                        z3="-0.117773"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.006577"
                        y3="-0.326987"
                        z3="-0.583151"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.351499"
                        y3="0.646141"
                        z3="-0.866552"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.634853"
                        y3="0.030894"
                        z3="1.459256"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.734439"
                        y3="2.209838"
                        z3="-1.10427"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.202828"
                        y3="-1.345261"
                        z3="0.111099"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.682798"
                        y3="3.03223"
                        z3="-1.180689"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.644094"
                        y3="4.140556"
                        z3="-2.188382"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.473201"
                        y3="2.94965"
                        z3="-0.299505"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.994632"
                        y3="-3.361853"
                        z3="-0.21468"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.38775"
                        y3="-2.856874"
                        z3="-0.007462"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.21814"
                        y3="-2.195953"
                        z3="-0.970213"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.111406"
                        y3="-2.90532"
                        z3="1.132916"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.378999"
                        y3="-1.900971"
                        z3="-0.341413"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.608647"
                        y3="-1.189043"
                        z3="-0.768568"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.839183"
                        y3="0.084489"
                        z3="0.010472"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.021281"
                        y3="0.284264"
                        z3="0.713839"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.866523"
                        y3="1.08265"
                        z3="0.034491"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.234468"
                        y3="1.459579"
                        z3="1.424593"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.074502"
                        y3="2.254626"
                        z3="0.745573"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.26123"
                        y3="2.447796"
                        z3="1.443145"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.338337"
                        y3="1.237478"
                        z3="0.797761"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.09364"
                        y3="-0.475658"
                        z3="-1.653223"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.04867"
                        y3="0.789022"
                        z3="-1.903073"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.04865"
                        y3="-0.193091"
                        z3="-0.844514"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.897772"
                        y3="1.536962"
                        z3="-0.551261"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.163636"
                        y3="-0.923899"
                        z3="1.479116"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.817016"
                        y3="-0.018509"
                        z3="2.173731"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.329412"
                        y3="0.795125"
                        z3="1.813234"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.541799"
                        y3="2.357355"
                        z3="-1.815022"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.522211"
                        y3="5.10979"
                        z3="-1.697658"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.550053"
                        y3="4.181226"
                        z3="-2.792526"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.791069"
                        y3="4.028322"
                        z3="-2.862293"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.423724"
                        y3="3.808563"
                        z3="0.375336"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.435787"
                        y3="2.982967"
                        z3="-0.904502"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.431947"
                        y3="2.046597"
                        z3="0.306403"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.398405"
                        y3="-3.795248"
                        z3="0.70175"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.019932"
                        y3="-4.130572"
                        z3="-0.985794"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.975729"
                        y3="-1.965637"
                        z3="-1.995928"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.904913"
                        y3="-3.299795"
                        z3="2.115736"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.480294"
                        y3="-1.841298"
                        z3="-0.669376"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.506304"
                        y3="-0.9657"
                        z3="-1.832458"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.783683"
                        y3="-0.48578"
                        z3="0.706777"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.937535"
                        y3="0.940982"
                        z3="-0.50679"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.160501"
                        y3="1.598373"
                        z3="1.967581"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.309831"
                        y3="3.02139"
                        z3="0.753828"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.423196"
                        y3="3.362121"
                        z3="1.998978"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" 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 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.8583,-2.3319,-.7191;1.8709,-1.323,1.2755;-2.3253,-2.3379,.9434;4.1887,.3773,.0596;2.9097,1.1251,-.1178;3.0066,-.327,-.5832;5.3515,.6461,-.8666;4.6349,.0309,1.4593;2.7344,2.2098,-1.1043;2.2028,-1.3453,.1111;1.6828,3.0322,-1.1807;1.6441,4.1406,-2.1884;.4732,2.9497,-.2995;.9946,-3.3619,-.2147;-.3877,-2.8569,-.0075;-1.2181,-2.196,-.9702;-1.1114,-2.9053,1.1329;-2.379,-1.901,-.3414;-3.6086,-1.189,-.7686;-3.8392,.0845,.0105;-5.0213,.2843,.7138;-2.8665,1.0826,.0345;-5.2345,1.4596,1.4246;-3.0745,2.2546,.7456;-4.2612,2.4478,1.4431;2.3383,1.2375,.7978;3.0936,-.4757,-1.6532;5.0487,.789,-1.9031;6.0487,-.1931,-.8445;5.8978,1.537,-.5513;5.1636,-.9239,1.4791;3.817,-.0185,2.1737;5.3294,.7951,1.8132;3.5418,2.3574,-1.815;1.5222,5.1098,-1.6977;2.5501,4.1812,-2.7925;.7911,4.0283,-2.8623;.4237,3.8086,.3753;-.4358,2.983,-.9045;.4319,2.0466,.3064;1.3984,-3.7952,.7017;1.0199,-4.1306,-.9858;-.9757,-1.9656,-1.9959;-.9049,-3.2998,2.1157;-4.4803,-1.8413,-.6694;-3.5063,-.9657,-1.8325;-5.7837,-.4858,.7068;-1.9375,.941,-.5068;-6.1605,1.5984,1.9676;-2.3098,3.0214,.7538;-4.4232,3.3621,1.999;</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">2147.9387487114 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">7.161e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.329 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">0.274 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.609 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.85825709"
                                 y3="-2.33193715"
                                 z3="-0.71907301">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.8708899"
                                 y3="-1.32296586"
                                 z3="1.27551826">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.32526765"
                                 y3="-2.33794915"
                                 z3="0.94336884">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.18865398"
                                 y3="0.37729253"
                                 z3="0.05957892">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.90969885"
                                 y3="1.12507591"
                                 z3="-0.11777331">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.00657692"
                                 y3="-0.32698657"
                                 z3="-0.58315082">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.35149909"
                                 y3="0.64614099"
                                 z3="-0.86655165">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.63485267"
                                 y3="0.03089412"
                                 z3="1.4592564">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.73443869"
                                 y3="2.20983784"
                                 z3="-1.10427025">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.20282769"
                                 y3="-1.34526134"
                                 z3="0.11109918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.68279753"
                                 y3="3.03222952"
                                 z3="-1.18068906">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.64409416"
                                 y3="4.140556"
                                 z3="-2.1883823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.47320093"
                                 y3="2.94965004"
                                 z3="-0.29950514">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.99463189"
                                 y3="-3.3618529"
                                 z3="-0.21468029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.38774993"
                                 y3="-2.85687385"
                                 z3="-0.00746232">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.21814013"
                                 y3="-2.19595333"
                                 z3="-0.97021263">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.11140594"
                                 y3="-2.90531981"
                                 z3="1.13291586">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.37899899"
                                 y3="-1.90097116"
                                 z3="-0.34141289">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.60864656"
                                 y3="-1.18904334"
                                 z3="-0.76856771">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.83918294"
                                 y3="0.08448859"
                                 z3="0.01047224">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.02128126"
                                 y3="0.28426441"
                                 z3="0.71383918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.86652329"
                                 y3="1.08264974"
                                 z3="0.03449138">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.23446849"
                                 y3="1.45957875"
                                 z3="1.42459302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.07450177"
                                 y3="2.25462631"
                                 z3="0.74557298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.26122955"
                                 y3="2.4477955"
                                 z3="1.44314474">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.3383367"
                                 y3="1.2374776"
                                 z3="0.79776146">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.09364024"
                                 y3="-0.47565848"
                                 z3="-1.65322287">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.04866997"
                                 y3="0.78902171"
                                 z3="-1.90307335">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.04864986"
                                 y3="-0.19309082"
                                 z3="-0.8445141">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.89777241"
                                 y3="1.5369621"
                                 z3="-0.55126055">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.16363553"
                                 y3="-0.92389872"
                                 z3="1.47911569">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.81701578"
                                 y3="-0.01850909"
                                 z3="2.17373072">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.32941234"
                                 y3="0.7951254"
                                 z3="1.81323371">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.54179909"
                                 y3="2.35735513"
                                 z3="-1.81502226">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.5222115"
                                 y3="5.10978954"
                                 z3="-1.69765819">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.55005289"
                                 y3="4.18122594"
                                 z3="-2.79252579">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.79106914"
                                 y3="4.02832183"
                                 z3="-2.86229349">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.423724"
                                 y3="3.80856253"
                                 z3="0.37533554">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.43578669"
                                 y3="2.98296729"
                                 z3="-0.90450235">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.43194723"
                                 y3="2.04659734"
                                 z3="0.30640278">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.3984053"
                                 y3="-3.79524758"
                                 z3="0.70175035">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.01993214"
                                 y3="-4.13057223"
                                 z3="-0.98579445">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.97572932"
                                 y3="-1.96563722"
                                 z3="-1.99592753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.90491308"
                                 y3="-3.2997955"
                                 z3="2.11573613">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.48029399"
                                 y3="-1.84129779"
                                 z3="-0.66937565">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.50630448"
                                 y3="-0.9657"
                                 z3="-1.83245786">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.78368311"
                                 y3="-0.48578017"
                                 z3="0.70677732">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.93753503"
                                 y3="0.94098241"
                                 z3="-0.50679022">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.16050098"
                                 y3="1.59837265"
                                 z3="1.96758099">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.309831"
                                 y3="3.02138962"
                                 z3="0.75382766">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.42319641"
                                 y3="3.36212067"
                                 z3="1.99897819">
                              <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 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" 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 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.8583,-2.3319,-.7191;1.8709,-1.323,1.2755;-2.3253,-2.3379,.9434;4.1887,.3773,.0596;2.9097,1.1251,-.1178;3.0066,-.327,-.5832;5.3515,.6461,-.8666;4.6349,.0309,1.4593;2.7344,2.2098,-1.1043;2.2028,-1.3453,.1111;1.6828,3.0322,-1.1807;1.6441,4.1406,-2.1884;.4732,2.9497,-.2995;.9946,-3.3619,-.2147;-.3877,-2.8569,-.0075;-1.2181,-2.196,-.9702;-1.1114,-2.9053,1.1329;-2.379,-1.901,-.3414;-3.6086,-1.189,-.7686;-3.8392,.0845,.0105;-5.0213,.2843,.7138;-2.8665,1.0826,.0345;-5.2345,1.4596,1.4246;-3.0745,2.2546,.7456;-4.2612,2.4478,1.4431;2.3383,1.2375,.7978;3.0936,-.4757,-1.6532;5.0487,.789,-1.9031;6.0486,-.1931,-.8445;5.8978,1.537,-.5513;5.1636,-.9239,1.4791;3.817,-.0185,2.1737;5.3294,.7951,1.8132;3.5418,2.3574,-1.815;1.5222,5.1098,-1.6977;2.5501,4.1812,-2.7925;.7911,4.0283,-2.8623;.4237,3.8086,.3753;-.4358,2.983,-.9045;.4319,2.0466,.3064;1.3984,-3.7952,.7018;1.0199,-4.1306,-.9858;-.9757,-1.9656,-1.9959;-.9049,-3.2998,2.1157;-4.4803,-1.8413,-.6694;-3.5063,-.9657,-1.8325;-5.7837,-.4858,.7068;-1.9375,.941,-.5068;-6.1605,1.5984,1.9676;-2.3098,3.0214,.7538;-4.4232,3.3621,1.999;</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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.858257"
                        y3="-2.331937"
                        z3="-0.719073"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.87089"
                        y3="-1.322966"
                        z3="1.275518"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.325268"
                        y3="-2.337949"
                        z3="0.943369"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.188654"
                        y3="0.377293"
                        z3="0.059579"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.909699"
                        y3="1.125076"
                        z3="-0.117773"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.006577"
                        y3="-0.326987"
                        z3="-0.583151"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.351499"
                        y3="0.646141"
                        z3="-0.866552"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.634853"
                        y3="0.030894"
                        z3="1.459256"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.734439"
                        y3="2.209838"
                        z3="-1.10427"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.202828"
                        y3="-1.345261"
                        z3="0.111099"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.682798"
                        y3="3.03223"
                        z3="-1.180689"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.644094"
                        y3="4.140556"
                        z3="-2.188382"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.473201"
                        y3="2.94965"
                        z3="-0.299505"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.994632"
                        y3="-3.361853"
                        z3="-0.21468"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.38775"
                        y3="-2.856874"
                        z3="-0.007462"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.21814"
                        y3="-2.195953"
                        z3="-0.970213"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.111406"
                        y3="-2.90532"
                        z3="1.132916"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.378999"
                        y3="-1.900971"
                        z3="-0.341413"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.608647"
                        y3="-1.189043"
                        z3="-0.768568"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.839183"
                        y3="0.084489"
                        z3="0.010472"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.021281"
                        y3="0.284264"
                        z3="0.713839"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.866523"
                        y3="1.08265"
                        z3="0.034491"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.234468"
                        y3="1.459579"
                        z3="1.424593"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.074502"
                        y3="2.254626"
                        z3="0.745573"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.26123"
                        y3="2.447796"
                        z3="1.443145"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.338337"
                        y3="1.237478"
                        z3="0.797761"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.09364"
                        y3="-0.475658"
                        z3="-1.653223"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.04867"
                        y3="0.789022"
                        z3="-1.903073"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.04865"
                        y3="-0.193091"
                        z3="-0.844514"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.897772"
                        y3="1.536962"
                        z3="-0.551261"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.163636"
                        y3="-0.923899"
                        z3="1.479116"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.817016"
                        y3="-0.018509"
                        z3="2.173731"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.329412"
                        y3="0.795125"
                        z3="1.813234"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.541799"
                        y3="2.357355"
                        z3="-1.815022"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.522211"
                        y3="5.10979"
                        z3="-1.697658"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.550053"
                        y3="4.181226"
                        z3="-2.792526"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.791069"
                        y3="4.028322"
                        z3="-2.862293"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.423724"
                        y3="3.808563"
                        z3="0.375336"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.435787"
                        y3="2.982967"
                        z3="-0.904502"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.431947"
                        y3="2.046597"
                        z3="0.306403"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.398405"
                        y3="-3.795248"
                        z3="0.70175"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.019932"
                        y3="-4.130572"
                        z3="-0.985794"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.975729"
                        y3="-1.965637"
                        z3="-1.995928"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.904913"
                        y3="-3.299795"
                        z3="2.115736"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.480294"
                        y3="-1.841298"
                        z3="-0.669376"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.506304"
                        y3="-0.9657"
                        z3="-1.832458"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.783683"
                        y3="-0.48578"
                        z3="0.706777"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.937535"
                        y3="0.940982"
                        z3="-0.50679"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.160501"
                        y3="1.598373"
                        z3="1.967581"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.309831"
                        y3="3.02139"
                        z3="0.753828"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.423196"
                        y3="3.362121"
                        z3="1.998978"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" 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 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.8583,-2.3319,-.7191;1.8709,-1.323,1.2755;-2.3253,-2.3379,.9434;4.1887,.3773,.0596;2.9097,1.1251,-.1178;3.0066,-.327,-.5832;5.3515,.6461,-.8666;4.6349,.0309,1.4593;2.7344,2.2098,-1.1043;2.2028,-1.3453,.1111;1.6828,3.0322,-1.1807;1.6441,4.1406,-2.1884;.4732,2.9497,-.2995;.9946,-3.3619,-.2147;-.3877,-2.8569,-.0075;-1.2181,-2.196,-.9702;-1.1114,-2.9053,1.1329;-2.379,-1.901,-.3414;-3.6086,-1.189,-.7686;-3.8392,.0845,.0105;-5.0213,.2843,.7138;-2.8665,1.0826,.0345;-5.2345,1.4596,1.4246;-3.0745,2.2546,.7456;-4.2612,2.4478,1.4431;2.3383,1.2375,.7978;3.0936,-.4757,-1.6532;5.0487,.789,-1.9031;6.0487,-.1931,-.8445;5.8978,1.537,-.5513;5.1636,-.9239,1.4791;3.817,-.0185,2.1737;5.3294,.7951,1.8132;3.5418,2.3574,-1.815;1.5222,5.1098,-1.6977;2.5501,4.1812,-2.7925;.7911,4.0283,-2.8623;.4237,3.8086,.3753;-.4358,2.983,-.9045;.4319,2.0466,.3064;1.3984,-3.7952,.7017;1.0199,-4.1306,-.9858;-.9757,-1.9656,-1.9959;-.9049,-3.2998,2.1157;-4.4803,-1.8413,-.6694;-3.5063,-.9657,-1.8325;-5.7837,-.4858,.7068;-1.9375,.941,-.5068;-6.1605,1.5984,1.9676;-2.3098,3.0214,.7538;-4.4232,3.3621,1.999;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="3">O C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="3"
                            units="nonsi:angstrom">1.5200 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3057</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2422.6942</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1442.1187</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1079.74051457</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2147.93874871</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3227.67926328</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5735.49674584</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2507.81748256</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03199782</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.60585821</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.86534364</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00453561</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000079858694</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000079858694</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000159717388</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.464984404097</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1139">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1139">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1139"
                            units="nonsi:electronvolt">-525.2010 -524.6965 -523.0447 -283.3537 -281.2673 -281.1435 -280.8776 -280.2936 -280.0071 -279.9561 -279.9282 -279.8661 -279.7624 -279.7414 -279.6657 -279.6623 -279.6145 -279.6112 -279.6085 -279.4456 -279.2689 -279.1643 -279.1411 -279.1240 -279.1141 -33.6420 -33.5724 -31.0517 -27.3398 -26.7366 -25.4866 -25.1492 -25.0047 -23.6889 -23.4578 -23.3079 -22.9103 -21.9946 -21.7864 -21.7116 -21.5765 -20.3353 -19.4631 -19.1817 -19.0155 -18.3044 -17.8713 -17.7677 -17.3160 -17.0458 -16.6850 -16.3339 -16.2239 -15.7346 -15.5479 -15.4065 -15.2688 -15.1572 -14.9439 -14.5049 -14.3917 -14.3364 -14.1464 -14.0316 -13.9633 -13.7867 -13.6732 -13.5320 -13.4337 -13.2479 -13.0393 -12.8527 -12.7943 -12.7409 -12.6625 -12.4820 -12.3083 -12.1153 -12.0161 -11.7585 -11.6122 -11.3372 -11.2430 -11.0705 -10.5695 -10.0444 -9.9832 -9.3415 -9.1769 -8.5103 -8.3767 1.6334 1.7054 1.8609 2.3362 2.9769 3.1438 3.4363 3.6590 3.7850 4.0112 4.1582 4.2760 4.4814 4.5746 4.6829 4.8309 4.9505 4.9881 5.1025 5.1372 5.2787 5.3381 5.3992 5.5123 5.5688 5.6514 5.7991 5.9793 6.0077 6.0650 6.2085 6.3073 6.4064 6.5374 6.6105 6.6828 6.7783 6.8385 6.9481 7.0087 7.1713 7.2168 7.3300 7.4427 7.5446 7.6274 7.7065 7.9417 8.0515 8.0818 8.2124 8.2736 8.3515 8.4710 8.6812 8.7511 8.9123 8.9357 9.0887 9.0917 9.5629 9.6291 9.7177 9.8624 9.9511 10.1176 10.2028 10.3189 10.4078 10.4558 10.6504 10.6822 10.8224 10.9281 11.0427 11.1709 11.1885 11.2762 11.4749 11.5314 11.5913 11.7853 11.8110 11.8700 11.9742 12.1547 12.2498 12.4016 12.5271 12.5755 12.6452 12.7688 12.8502 12.9647 13.0231 13.1546 13.2162 13.3554 13.3918 13.4275 13.5037 13.6348 13.7946 13.7991 13.8662 14.0474 14.2061 14.2448 14.3136 14.4324 14.5074 14.5413 14.6387 14.7338 14.8387 14.9364 15.0065 15.1038 15.1399 15.2338 15.3173 15.4160 15.4462 15.6609 15.7118 15.7649 15.8069 15.8985 16.0118 16.2540 16.2717 16.4225 16.4738 16.5252 16.6368 16.7066 16.8015 16.9547 17.1093 17.1978 17.3514 17.4596 17.5125 17.7398 17.8100 17.9091 18.0563 18.2558 18.3454 18.4602 18.5369 18.7268 18.9580 18.9673 19.1359 19.2545 19.5237 19.6594 19.7232 19.9998 20.2002 20.3648 20.4657 20.5254 20.6426 20.7324 20.8778 20.8981 20.9614 21.0832 21.1871 21.2982 21.4626 21.6368 21.7925 21.8746 22.0168 22.3097 22.6040 22.7649 22.8168 22.9404 23.1246 23.2045 23.3255 23.4456 23.5088 23.8543 23.8611 23.9525 24.1067 24.1695 24.3506 24.5672 24.6764 24.7721 24.9302 25.3436 25.4210 25.5027 25.8329 25.8916 26.0482 26.2237 26.2749 26.5543 26.6413 26.7706 26.8607 27.1438 27.3247 27.4350 27.5540 27.5992 27.9341 28.0339 28.0784 28.1828 28.2247 28.3968 28.5711 28.7249 28.8981 28.9862 29.2778 29.3066 29.4230 29.4823 29.5777 29.6720 29.7114 29.8218 30.0136 30.0962 30.2712 30.3355 30.5773 30.6715 30.7548 30.9137 30.9760 31.0744 31.3053 31.4121 31.5438 31.7952 31.9156 31.9630 32.0386 32.2560 32.4156 32.5237 32.7625 32.8135 32.9233 33.0007 33.2367 33.2798 33.4561 33.6295 33.6726 33.7544 33.7908 34.1509 34.2632 34.3780 34.4581 34.6231 34.8584 35.0208 35.0827 35.1559 35.1923 35.3749 35.6614 35.7211 35.8240 35.9502 36.2487 36.3766 36.4161 36.6074 36.7513 36.8847 36.9220 36.9578 37.2130 37.2921 37.5345 37.6434 37.7799 37.9429 38.0061 38.2578 38.4445 38.6039 38.6869 38.7294 38.8305 39.1247 39.1457 39.1786 39.3263 39.6239 39.6373 39.7357 39.8088 40.2144 40.2386 40.4659 40.4986 40.5969 40.7454 40.9460 40.9686 41.1877 41.3677 41.4138 41.6179 41.7069 41.8178 41.9147 42.2013 42.2493 42.4129 42.4393 42.6453 42.6992 42.7699 42.9107 43.1310 43.2343 43.3004 43.3627 43.5686 43.6209 43.8110 43.8679 44.0160 44.1848 44.3270 44.4251 44.4797 44.7099 44.7225 44.9650 45.0991 45.1628 45.3071 45.4255 45.5375 45.6672 45.7791 45.7964 46.0483 46.2672 46.5164 46.6164 46.6864 46.7966 46.8729 47.0480 47.2699 47.3008 47.4653 47.5820 47.7951 47.8974 48.0731 48.2976 48.4511 48.6659 48.7721 49.0334 49.1313 49.2412 49.5150 49.6649 49.8433 49.9525 50.1438 50.2552 50.3190 50.4520 50.6654 51.0257 51.1312 51.6308 51.7286 51.9818 52.1032 52.2961 52.7897 53.1349 53.1988 53.4996 53.8877 54.1106 54.1807 54.4223 54.5900 55.0252 55.2513 55.7511 55.8522 56.0505 56.3942 56.5340 56.5539 57.1840 57.3355 57.4884 57.7608 57.9336 58.1876 58.2253 58.3500 58.5002 58.6061 58.8024 59.1811 59.7512 59.9588 60.0953 60.2255 60.6970 60.8202 61.1069 61.3633 61.6030 61.8300 62.0752 62.2227 62.4869 62.6953 62.8053 63.0243 63.1527 63.2381 64.1771 64.3581 64.7474 64.8770 65.2397 65.3586 65.5843 65.6977 66.0806 66.2949 66.7199 66.9490 67.1252 67.5493 67.6748 67.9562 68.1713 68.3625 68.6399 68.8667 69.2759 69.5242 69.6405 69.9001 70.0618 70.3016 70.8220 70.9026 71.3249 71.5579 71.7669 71.8376 72.0369 72.2131 72.4132 72.4781 72.6510 72.8981 73.1385 73.3486 73.5777 73.6870 73.8136 74.3412 74.5723 74.7127 74.7212 75.1077 75.2028 75.4582 75.5094 75.7967 76.0387 76.2051 76.2969 76.4467 76.5697 76.7358 76.9025 76.9715 77.1482 77.6386 77.7347 77.7634 77.8638 78.0365 78.3360 78.4480 78.5588 78.7007 78.8238 78.8421 78.9844 79.3077 79.3329 79.4240 79.5104 79.6060 79.8470 79.9666 80.0363 80.2056 80.3517 80.5676 80.6346 80.8354 80.9097 81.0300 81.2234 81.2751 81.6118 81.6619 81.8240 81.8443 82.0105 82.1454 82.2005 82.2379 82.3529 82.7498 82.9248 83.0454 83.1602 83.3391 83.3464 83.4941 83.6320 83.7516 83.8470 83.8874 84.1206 84.3783 84.5074 84.5841 84.7779 84.9159 84.9371 85.1216 85.1635 85.3836 85.4833 85.5311 85.7963 85.8676 85.8957 85.9765 86.0709 86.3215 86.3797 86.3825 86.4831 86.7086 86.7477 86.9073 87.0332 87.1422 87.2527 87.3629 87.5136 87.5714 87.6764 87.7890 88.1307 88.2377 88.4783 88.5774 88.7867 88.8062 88.8936 89.0142 89.1052 89.3055 89.4027 89.5317 89.6878 89.7646 89.8357 90.0184 90.2034 90.2123 90.5667 90.6047 90.7686 90.8249 91.0602 91.1880 91.2708 91.6258 91.7991 92.0144 92.0579 92.1390 92.1626 92.4154 92.5109 92.6408 92.7985 92.9402 93.0888 93.1169 93.2083 93.2795 93.4580 93.5289 93.5717 93.6472 93.7219 93.8737 93.9436 94.1176 94.3060 94.4542 94.5729 94.6236 94.7211 95.0051 95.0693 95.3071 95.3525 95.4493 95.5084 95.7470 95.8162 95.8467 96.0217 96.2497 96.3118 96.4452 96.5303 96.6695 97.0199 97.0710 97.3912 97.5087 97.6299 97.7631 97.8535 98.0459 98.2443 98.4480 98.4773 98.6270 98.7773 98.8430 98.9809 99.0565 99.0963 99.2302 99.3242 99.4136 99.5068 99.7284 99.8604 100.0464 100.2473 100.2916 100.4463 100.6241 100.6862 100.9063 100.9691 101.0917 101.4177 101.6788 101.8605 101.9257 102.0380 102.2177 102.4035 102.6351 102.8322 102.9106 103.0522 103.1668 103.2629 103.5564 103.6944 103.8517 104.0892 104.2114 104.3930 104.5501 104.8883 104.9816 105.1507 105.4785 105.6854 105.6977 105.9393 105.9774 106.0460 106.1695 106.2738 106.4421 106.6554 106.7184 106.7489 106.8917 107.1607 107.5962 107.6557 107.7413 107.7929 107.8872 108.1529 108.4078 108.4800 108.6501 108.7692 108.8175 109.0683 109.1619 109.2215 109.5354 109.5715 109.6413 109.8580 110.0688 110.1519 110.2183 110.4742 110.6369 110.8640 110.9483 111.0574 111.0864 111.2232 111.3396 111.5664 111.7195 112.0266 112.0777 112.1784 112.3676 112.5334 112.7141 112.7385 112.8070 112.9917 113.1526 113.4372 113.5035 113.6951 113.7763 114.0242 114.2749 114.3570 114.5309 114.6079 114.7364 114.7961 114.9345 115.1898 115.3386 115.3710 115.5722 115.5947 115.7912 115.9444 116.1217 116.3057 116.3256 116.5382 116.7691 116.8010 116.9106 116.9640 117.1631 117.4270 117.4661 117.5480 117.6518 117.8697 117.9580 118.0979 118.2088 118.2811 118.3477 118.6069 118.7000 118.7983 119.0067 119.2719 119.3157 119.3655 119.6917 119.9364 120.0535 120.1404 120.6545 120.6717 120.7944 121.0056 121.1403 121.4527 121.6568 121.8251 122.1958 122.2496 122.4358 122.5696 122.9351 123.1136 123.3475 123.4579 123.5455 123.7557 124.1537 124.2757 124.4671 124.7596 124.8238 125.2395 125.5740 125.6194 125.6681 126.0149 126.1432 126.4453 126.6388 126.8466 126.9809 127.4224 127.6405 127.8543 127.9753 128.2160 128.5971 128.7626 128.9822 129.2050 129.3313 129.4344 129.5815 129.9203 130.0766 130.3386 130.5108 130.6400 130.9210 130.9881 131.0150 131.2649 131.5580 131.6260 131.8927 132.0650 132.1795 132.3983 132.8858 133.0151 133.2702 133.4588 133.5313 133.7719 133.8758 134.0561 134.2315 134.5575 134.7028 134.9446 135.1138 135.2257 135.5304 135.6601 136.4264 136.7527 136.9188 137.0354 137.3950 137.7353 138.5507 138.7530 138.8803 139.0436 139.2476 139.6380 139.7372 139.9562 140.1697 140.6165 140.9744 141.2064 141.4166 141.5323 141.8719 141.9969 142.1458 142.5983 142.6155 142.8033 142.9566 143.2226 143.4343 143.6263 144.1720 144.3721 144.5873 144.6873 144.8557 144.9644 145.1617 145.3430 145.4693 145.5497 145.7833 145.8624 146.2199 146.6730 146.9897 147.4231 147.5624 147.8883 147.9373 148.1245 148.4521 148.7713 148.9463 149.0714 149.2075 149.5706 149.6448 149.8267 150.0010 150.1264 150.2889 150.4717 150.7807 150.9072 151.1475 151.4379 151.5270 151.7744 151.8437 152.2001 152.3945 152.6255 152.8013 152.8508 153.0243 153.3040 153.4827 153.5151 153.9698 154.2625 154.4278 154.7435 155.6189 155.9120 156.3572 156.9820 157.1318 157.3059 157.6627 157.8928 157.9450 158.4282 158.7153 159.0286 159.2735 159.5718 159.6129 159.7905 160.1503 160.3546 160.7177 160.9193 161.0606 161.3800 162.2468 162.4365 162.9393 163.7379 164.9161 165.2553 167.9639 168.0626 168.6011 168.8476 169.6845 172.0433 172.1774 172.6377 176.2946 178.4299 178.7480 179.4691 182.1457 184.7512 185.4227 186.2969 186.8312 188.5164 188.8456 188.9569 189.4032 192.3502 193.4737 196.1342 199.0628 201.6628 204.4155 204.7920 206.8516 618.3826 622.0376 622.2729 626.6168 631.4682 632.6924 634.7660 635.5946 636.5101 637.1836 639.0607 639.2975 639.3731 641.6253 642.4073 642.8989 645.0979 647.6496 650.4423 651.6601 651.8399 659.2750 1200.2071 1206.9602 1209.4130</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">-0.295089 -0.505118 -0.288207 0.129384 -0.027780 -0.060395 -0.295950 -0.277704 -0.262744 0.412290 -0.008374 -0.230616 -0.293646 0.104978 -0.057920 -0.353455 -0.040377 0.207205 -0.049408 -0.007099 -0.172999 -0.175197 -0.158557 -0.165374 -0.178058 0.101330 0.091616 0.090534 0.099474 0.103758 0.099632 0.091556 0.095596 0.121035 0.094295 0.089282 0.095260 0.108912 0.096021 0.091096 0.118806 0.121596 0.160631 0.178864 0.104659 0.116175 0.143268 0.155204 0.159652 0.161360 0.160599</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">8.2951 8.5051 8.2882 5.8706 6.0278 6.0604 6.2959 6.2777 6.2627 5.5877 6.0084 6.2306 6.2936 5.8950 6.0579 6.3535 6.0404 5.7928 6.0494 6.0071 6.1730 6.1752 6.1586 6.1654 6.1781 0.8987 0.9084 0.9095 0.9005 0.8962 0.9004 0.9084 0.9044 0.8790 0.9057 0.9107 0.9047 0.8911 0.9040 0.9089 0.8812 0.8784 0.8394 0.8211 0.8953 0.8838 0.8567 0.8448 0.8403 0.8386 0.8394</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">-0.2951 -0.5051 -0.2882 0.1294 -0.0278 -0.0604 -0.2959 -0.2777 -0.2627 0.4123 -0.0084 -0.2306 -0.2936 0.1050 -0.0579 -0.3535 -0.0404 0.2072 -0.0494 -0.0071 -0.1730 -0.1752 -0.1586 -0.1654 -0.1781 0.1013 0.0916 0.0905 0.0995 0.1038 0.0996 0.0916 0.0956 0.1210 0.0943 0.0893 0.0953 0.1089 0.0960 0.0911 0.1188 0.1216 0.1606 0.1789 0.1047 0.1162 0.1433 0.1552 0.1597 0.1614 0.1606</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1149 1.9942 2.2610 3.7375 3.8199 3.8034 3.9211 3.8880 3.9087 4.1263 3.7304 3.9247 3.9456 3.8254 3.6121 3.9849 3.9596 3.6167 3.8242 3.7280 3.9166 3.9448 3.8937 3.8870 3.9349 1.0189 1.0339 1.0034 1.0009 0.9991 0.9992 1.0200 1.0000 1.0074 0.9944 1.0080 0.9969 0.9946 0.9902 1.0040 1.0066 0.9887 1.0101 0.9944 1.0084 1.0043 1.0022 0.9880 0.9898 0.9925 0.9910</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1149 1.9942 2.2610 3.7375 3.8199 3.8034 3.9211 3.8880 3.9087 4.1263 3.7304 3.9247 3.9456 3.8254 3.6121 3.9849 3.9596 3.6167 3.8242 3.7280 3.9166 3.9448 3.8937 3.8870 3.9349 1.0189 1.0339 1.0034 1.0009 0.9991 0.9992 1.0200 1.0000 1.0074 0.9944 1.0080 0.9969 0.9946 0.9902 1.0040 1.0066 0.9887 1.0101 0.9944 1.0084 1.0043 1.0022 0.9880 0.9898 0.9925 0.9910</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">1.1667 0.8608 1.8382 1.1286 1.0533 0.9477 0.8984 0.9285 0.9290 0.8383 1.0157 1.0070 1.0183 1.0180 0.9912 0.9886 0.9973 0.9933 0.9935 0.9887 1.8561 0.9700 0.9572 0.9593 0.9774 1.0025 0.9856 0.9728 0.9866 1.0065 0.9092 1.0245 0.9682 1.1778 1.6628 1.6425 0.9761 0.9693 0.9267 0.8927 1.0005 1.0081 1.3719 1.4076 1.4262 0.9841 1.4391 0.9439 1.4212 0.9834 1.4125 0.9701 0.9817</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">-0.024160092</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.764674662229</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">16.29896 -16.11515 0.18381 18.64289 -18.48663 0.15626 -5.44308 4.15340 -1.28968</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.31205</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.33496</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
