<?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="-1.675299"
                        y3="2.01544"
                        z3="0.173351"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.690115"
                        y3="0.21308"
                        z3="-1.15265"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.401313"
                        y3="1.037548"
                        z3="0.651543"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.472695"
                        y3="-0.244595"
                        z3="0.274046"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.44131"
                        y3="-1.147929"
                        z3="0.878253"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.147371"
                        y3="0.331019"
                        z3="0.748723"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.773705"
                        y3="-0.375492"
                        z3="-1.198027"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.680657"
                        y3="0.139461"
                        z3="1.093218"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.585041"
                        y3="-1.723567"
                        z3="2.235119"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.112023"
                        y3="0.804102"
                        z3="-0.185064"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.710445"
                        y3="-3.021993"
                        z3="2.525205"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.829311"
                        y3="-3.487049"
                        z3="3.944922"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.74778"
                        y3="-4.114266"
                        z3="1.501462"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.658771"
                        y3="2.635244"
                        z3="-0.610772"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.7003"
                        y3="2.138793"
                        z3="-0.260277"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.928384"
                        y3="2.638606"
                        z3="-0.802074"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.04927"
                        y3="1.172307"
                        z3="0.617904"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.92565"
                        y3="1.937374"
                        z3="-0.215088"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.400664"
                        y3="1.949718"
                        z3="-0.385667"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.892504"
                        y3="0.706571"
                        z3="-1.088261"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.657277"
                        y3="0.537273"
                        z3="-2.451052"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.55694"
                        y3="-0.296648"
                        z3="-0.392053"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.080212"
                        y3="-0.610081"
                        z3="-3.104627"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.981792"
                        y3="-1.448436"
                        z3="-1.044141"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.744344"
                        y3="-1.608486"
                        z3="-2.401628"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.923825"
                        y3="-1.770246"
                        z3="0.154915"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.214381"
                        y3="0.906359"
                        z3="1.665505"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.941407"
                        y3="-0.773455"
                        z3="-1.773749"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.617229"
                        y3="-1.054468"
                        z3="-1.335789"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.05505"
                        y3="0.586714"
                        z3="-1.629745"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.438713"
                        y3="-0.644258"
                        z3="1.041178"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.443171"
                        y3="0.302235"
                        z3="2.143526"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.127884"
                        y3="1.057565"
                        z3="0.708739"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.586483"
                        y3="-1.015787"
                        z3="3.059289"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.781933"
                        y3="-2.661452"
                        z3="4.654534"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.031916"
                        y3="-4.192151"
                        z3="4.193555"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.770776"
                        y3="-4.018239"
                        z3="4.10594"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.899903"
                        y3="-4.791547"
                        z3="1.623395"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.741575"
                        y3="-3.75235"
                        z3="0.47619"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.645045"
                        y3="-4.723058"
                        z3="1.630302"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.739204"
                        y3="3.699986"
                        z3="-0.391077"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.857562"
                        y3="2.51201"
                        z3="-1.677683"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.045994"
                        y3="3.420581"
                        z3="-1.535962"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.488688"
                        y3="0.522739"
                        z3="1.271802"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.892941"
                        y3="2.049016"
                        z3="0.584911"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.660354"
                        y3="2.836378"
                        z3="-0.965963"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.137991"
                        y3="1.311587"
                        z3="-3.004151"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.748105"
                        y3="-0.176631"
                        z3="0.66773"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.89319"
                        y3="-0.725428"
                        z3="-4.164507"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.498845"
                        y3="-2.220548"
                        z3="-0.489102"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.075476"
                        y3="-2.504131"
                        z3="-2.91091"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.6753,2.0154,.1734;-1.6901,.2131,-1.1526;2.4013,1.0375,.6515;-4.4727,-.2446,.274;-3.4413,-1.1479,.8783;-3.1474,.331,.7487;-4.7737,-.3755,-1.198;-5.6807,.1395,1.0932;-3.585,-1.7236,2.2351;-2.112,.8041,-.1851;-3.7104,-3.022,2.5252;-3.8293,-3.487,3.9449;-3.7478,-4.1143,1.5015;-.6588,2.6352,-.6108;.7003,2.1388,-.2603;1.9284,2.6386,-.8021;1.0493,1.1723,.6179;2.9257,1.9374,-.2151;4.4007,1.9497,-.3857;4.8925,.7066,-1.0883;4.6573,.5373,-2.4511;5.5569,-.2966,-.3921;5.0802,-.6101,-3.1046;5.9818,-1.4484,-1.0441;5.7443,-1.6085,-2.4016;-2.9238,-1.7702,.1549;-3.2144,.9064,1.6655;-3.9414,-.7735,-1.7737;-5.6172,-1.0545,-1.3358;-5.055,.5867,-1.6297;-6.4387,-.6443,1.0412;-5.4432,.3022,2.1435;-6.1279,1.0576,.7087;-3.5865,-1.0158,3.0593;-3.7819,-2.6615,4.6545;-3.0319,-4.1922,4.1936;-4.7708,-4.0182,4.1059;-2.8999,-4.7915,1.6234;-3.7416,-3.7523,.4762;-4.645,-4.7231,1.6303;-.7392,3.7,-.3911;-.8576,2.512,-1.6777;2.046,3.4206,-1.536;.4887,.5227,1.2718;4.8929,2.049,.5849;4.6604,2.8364,-.966;4.138,1.3116,-3.0042;5.7481,-.1766,.6677;4.8932,-.7254,-4.1645;6.4988,-2.2205,-.4891;6.0755,-2.5041,-2.9109;</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">2043.9782688684 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">8.107e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.267 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">0.247 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.520 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="-1.67529854"
                                 y3="2.01544035"
                                 z3="0.17335128">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.69011463"
                                 y3="0.21307993"
                                 z3="-1.15264968">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.40131326"
                                 y3="1.03754803"
                                 z3="0.65154291">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.47269494"
                                 y3="-0.24459464"
                                 z3="0.27404582">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.44131045"
                                 y3="-1.14792938"
                                 z3="0.87825288">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.14737103"
                                 y3="0.33101868"
                                 z3="0.74872343">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.7737055"
                                 y3="-0.37549175"
                                 z3="-1.19802728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.68065724"
                                 y3="0.13946099"
                                 z3="1.09321798">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.58504093"
                                 y3="-1.72356704"
                                 z3="2.23511935">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.1120227"
                                 y3="0.8041017"
                                 z3="-0.18506403">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.71044545"
                                 y3="-3.0219931"
                                 z3="2.52520507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.82931074"
                                 y3="-3.48704875"
                                 z3="3.94492223">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.74778048"
                                 y3="-4.11426584"
                                 z3="1.50146222">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.65877118"
                                 y3="2.63524352"
                                 z3="-0.61077185">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.70030009"
                                 y3="2.13879313"
                                 z3="-0.26027726">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.92838386"
                                 y3="2.63860618"
                                 z3="-0.80207382">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.0492698"
                                 y3="1.1723067"
                                 z3="0.61790413">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.92565011"
                                 y3="1.93737421"
                                 z3="-0.21508826">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.40066439"
                                 y3="1.94971824"
                                 z3="-0.38566707">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.89250428"
                                 y3="0.70657056"
                                 z3="-1.0882607">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.6572773"
                                 y3="0.53727259"
                                 z3="-2.45105152">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.55694027"
                                 y3="-0.29664797"
                                 z3="-0.39205348">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.08021158"
                                 y3="-0.61008054"
                                 z3="-3.10462722">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.98179153"
                                 y3="-1.44843613"
                                 z3="-1.04414127">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.74434382"
                                 y3="-1.60848612"
                                 z3="-2.40162771">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.92382548"
                                 y3="-1.77024617"
                                 z3="0.15491542">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.21438143"
                                 y3="0.90635882"
                                 z3="1.66550519">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.94140651"
                                 y3="-0.77345524"
                                 z3="-1.77374878">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.61722885"
                                 y3="-1.05446837"
                                 z3="-1.33578902">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.05504973"
                                 y3="0.58671402"
                                 z3="-1.62974474">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.43871324"
                                 y3="-0.6442584"
                                 z3="1.04117808">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.4431715"
                                 y3="0.30223513"
                                 z3="2.14352625">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.12788438"
                                 y3="1.057565"
                                 z3="0.70873917">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.58648296"
                                 y3="-1.01578675"
                                 z3="3.05928941">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.78193309"
                                 y3="-2.66145217"
                                 z3="4.65453369">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.03191588"
                                 y3="-4.19215095"
                                 z3="4.19355463">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.77077615"
                                 y3="-4.01823895"
                                 z3="4.10593994">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.89990307"
                                 y3="-4.79154705"
                                 z3="1.62339459">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.74157492"
                                 y3="-3.75234966"
                                 z3="0.47618997">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.64504507"
                                 y3="-4.72305783"
                                 z3="1.63030219">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.73920421"
                                 y3="3.699986"
                                 z3="-0.39107732">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.85756201"
                                 y3="2.51200974"
                                 z3="-1.67768268">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.04599429"
                                 y3="3.42058099"
                                 z3="-1.53596177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.48868755"
                                 y3="0.52273879"
                                 z3="1.27180161">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.89294114"
                                 y3="2.0490165"
                                 z3="0.58491147">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.66035384"
                                 y3="2.8363777"
                                 z3="-0.96596275">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.13799066"
                                 y3="1.31158675"
                                 z3="-3.0041509">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.74810528"
                                 y3="-0.17663117"
                                 z3="0.66773003">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.89318971"
                                 y3="-0.72542788"
                                 z3="-4.1645067">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.49884533"
                                 y3="-2.22054753"
                                 z3="-0.48910204">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.07547638"
                                 y3="-2.50413131"
                                 z3="-2.91091004">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.6753,2.0154,.1734;-1.6901,.2131,-1.1526;2.4013,1.0375,.6515;-4.4727,-.2446,.274;-3.4413,-1.1479,.8783;-3.1474,.331,.7487;-4.7737,-.3755,-1.198;-5.6807,.1395,1.0932;-3.585,-1.7236,2.2351;-2.112,.8041,-.1851;-3.7104,-3.022,2.5252;-3.8293,-3.487,3.9449;-3.7478,-4.1143,1.5015;-.6588,2.6352,-.6108;.7003,2.1388,-.2603;1.9284,2.6386,-.8021;1.0493,1.1723,.6179;2.9257,1.9374,-.2151;4.4007,1.9497,-.3857;4.8925,.7066,-1.0883;4.6573,.5373,-2.4511;5.5569,-.2966,-.3921;5.0802,-.6101,-3.1046;5.9818,-1.4484,-1.0441;5.7443,-1.6085,-2.4016;-2.9238,-1.7702,.1549;-3.2144,.9064,1.6655;-3.9414,-.7735,-1.7737;-5.6172,-1.0545,-1.3358;-5.055,.5867,-1.6297;-6.4387,-.6443,1.0412;-5.4432,.3022,2.1435;-6.1279,1.0576,.7087;-3.5865,-1.0158,3.0593;-3.7819,-2.6615,4.6545;-3.0319,-4.1922,4.1936;-4.7708,-4.0182,4.1059;-2.8999,-4.7915,1.6234;-3.7416,-3.7523,.4762;-4.645,-4.7231,1.6303;-.7392,3.7,-.3911;-.8576,2.512,-1.6777;2.046,3.4206,-1.536;.4887,.5227,1.2718;4.8929,2.049,.5849;4.6604,2.8364,-.966;4.138,1.3116,-3.0042;5.7481,-.1766,.6677;4.8932,-.7254,-4.1645;6.4988,-2.2205,-.4891;6.0755,-2.5041,-2.9109;</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="-1.675299"
                        y3="2.01544"
                        z3="0.173351"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.690115"
                        y3="0.21308"
                        z3="-1.15265"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.401313"
                        y3="1.037548"
                        z3="0.651543"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.472695"
                        y3="-0.244595"
                        z3="0.274046"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.44131"
                        y3="-1.147929"
                        z3="0.878253"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.147371"
                        y3="0.331019"
                        z3="0.748723"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.773705"
                        y3="-0.375492"
                        z3="-1.198027"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.680657"
                        y3="0.139461"
                        z3="1.093218"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.585041"
                        y3="-1.723567"
                        z3="2.235119"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.112023"
                        y3="0.804102"
                        z3="-0.185064"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.710445"
                        y3="-3.021993"
                        z3="2.525205"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.829311"
                        y3="-3.487049"
                        z3="3.944922"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.74778"
                        y3="-4.114266"
                        z3="1.501462"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.658771"
                        y3="2.635244"
                        z3="-0.610772"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.7003"
                        y3="2.138793"
                        z3="-0.260277"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.928384"
                        y3="2.638606"
                        z3="-0.802074"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.04927"
                        y3="1.172307"
                        z3="0.617904"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.92565"
                        y3="1.937374"
                        z3="-0.215088"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.400664"
                        y3="1.949718"
                        z3="-0.385667"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.892504"
                        y3="0.706571"
                        z3="-1.088261"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.657277"
                        y3="0.537273"
                        z3="-2.451052"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.55694"
                        y3="-0.296648"
                        z3="-0.392053"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.080212"
                        y3="-0.610081"
                        z3="-3.104627"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.981792"
                        y3="-1.448436"
                        z3="-1.044141"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.744344"
                        y3="-1.608486"
                        z3="-2.401628"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.923825"
                        y3="-1.770246"
                        z3="0.154915"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.214381"
                        y3="0.906359"
                        z3="1.665505"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.941407"
                        y3="-0.773455"
                        z3="-1.773749"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.617229"
                        y3="-1.054468"
                        z3="-1.335789"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.05505"
                        y3="0.586714"
                        z3="-1.629745"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.438713"
                        y3="-0.644258"
                        z3="1.041178"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.443171"
                        y3="0.302235"
                        z3="2.143526"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.127884"
                        y3="1.057565"
                        z3="0.708739"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.586483"
                        y3="-1.015787"
                        z3="3.059289"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.781933"
                        y3="-2.661452"
                        z3="4.654534"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.031916"
                        y3="-4.192151"
                        z3="4.193555"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.770776"
                        y3="-4.018239"
                        z3="4.10594"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.899903"
                        y3="-4.791547"
                        z3="1.623395"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.741575"
                        y3="-3.75235"
                        z3="0.47619"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.645045"
                        y3="-4.723058"
                        z3="1.630302"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.739204"
                        y3="3.699986"
                        z3="-0.391077"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.857562"
                        y3="2.51201"
                        z3="-1.677683"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.045994"
                        y3="3.420581"
                        z3="-1.535962"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.488688"
                        y3="0.522739"
                        z3="1.271802"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.892941"
                        y3="2.049016"
                        z3="0.584911"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.660354"
                        y3="2.836378"
                        z3="-0.965963"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.137991"
                        y3="1.311587"
                        z3="-3.004151"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.748105"
                        y3="-0.176631"
                        z3="0.66773"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.89319"
                        y3="-0.725428"
                        z3="-4.164507"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.498845"
                        y3="-2.220548"
                        z3="-0.489102"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.075476"
                        y3="-2.504131"
                        z3="-2.91091"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.6753,2.0154,.1734;-1.6901,.2131,-1.1526;2.4013,1.0375,.6515;-4.4727,-.2446,.274;-3.4413,-1.1479,.8783;-3.1474,.331,.7487;-4.7737,-.3755,-1.198;-5.6807,.1395,1.0932;-3.585,-1.7236,2.2351;-2.112,.8041,-.1851;-3.7104,-3.022,2.5252;-3.8293,-3.487,3.9449;-3.7478,-4.1143,1.5015;-.6588,2.6352,-.6108;.7003,2.1388,-.2603;1.9284,2.6386,-.8021;1.0493,1.1723,.6179;2.9257,1.9374,-.2151;4.4007,1.9497,-.3857;4.8925,.7066,-1.0883;4.6573,.5373,-2.4511;5.5569,-.2966,-.3921;5.0802,-.6101,-3.1046;5.9818,-1.4484,-1.0441;5.7443,-1.6085,-2.4016;-2.9238,-1.7702,.1549;-3.2144,.9064,1.6655;-3.9414,-.7735,-1.7737;-5.6172,-1.0545,-1.3358;-5.055,.5867,-1.6297;-6.4387,-.6443,1.0412;-5.4432,.3022,2.1435;-6.1279,1.0576,.7087;-3.5865,-1.0158,3.0593;-3.7819,-2.6615,4.6545;-3.0319,-4.1922,4.1936;-4.7708,-4.0182,4.1059;-2.8999,-4.7915,1.6234;-3.7416,-3.7523,.4762;-4.645,-4.7231,1.6303;-.7392,3.7,-.3911;-.8576,2.512,-1.6777;2.046,3.4206,-1.536;.4887,.5227,1.2718;4.8929,2.049,.5849;4.6604,2.8364,-.966;4.138,1.3116,-3.0042;5.7481,-.1766,.6677;4.8932,-.7254,-4.1645;6.4988,-2.2205,-.4891;6.0755,-2.5041,-2.9109;</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">2419.7523</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1444.1186</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! (  0.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.6s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1079.74035105</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2043.97826887</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3123.71861992</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5527.56360104</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2403.84498112</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03346400</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.59574767</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.85539662</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00454475</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000074651239</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000074651239</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000149302478</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.463132816678</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">-525.1584 -524.7717 -523.1309 -283.4299 -281.3160 -281.1569 -280.8206 -280.3023 -280.0010 -279.9615 -279.8928 -279.8608 -279.8498 -279.7263 -279.6681 -279.6642 -279.6193 -279.6146 -279.6123 -279.4445 -279.2760 -279.1541 -279.1346 -279.1325 -279.1253 -33.6775 -33.5661 -31.1529 -27.3655 -26.7389 -25.5150 -25.1426 -24.9937 -23.7085 -23.4567 -23.3076 -22.9520 -21.9733 -21.7905 -21.7000 -21.5727 -20.3745 -19.4694 -19.1035 -19.0040 -18.5826 -18.0151 -17.4568 -17.3921 -17.1232 -16.7204 -16.2688 -16.1340 -15.6802 -15.6508 -15.3244 -15.2371 -15.1267 -14.9267 -14.6112 -14.4705 -14.3701 -14.2194 -14.0788 -14.0157 -13.7684 -13.6048 -13.4705 -13.3759 -13.1792 -13.0839 -12.8588 -12.8376 -12.7259 -12.7007 -12.5181 -12.4453 -12.3303 -12.0268 -11.7891 -11.6434 -11.4106 -11.2172 -10.8338 -10.5891 -10.0565 -9.9515 -9.3388 -9.1876 -8.4854 -8.4071 1.6560 1.6690 2.0726 2.4970 2.6567 3.2457 3.5638 3.6352 3.7946 3.9706 4.1530 4.2639 4.3923 4.5206 4.5757 4.8023 4.8763 4.8855 5.0432 5.2276 5.2671 5.3587 5.4289 5.5607 5.6400 5.6898 5.8659 5.9664 6.0479 6.1229 6.1653 6.3402 6.3964 6.4708 6.5435 6.6178 6.6529 6.7740 6.8308 6.9163 6.9749 7.0019 7.1809 7.4372 7.5379 7.5775 7.7039 7.8015 7.8318 7.9393 8.1021 8.1878 8.3534 8.4151 8.5244 8.6207 8.7553 8.8448 9.0528 9.1020 9.1512 9.3874 9.4181 9.4806 9.7764 9.9175 10.1207 10.1772 10.3567 10.3600 10.5229 10.6835 10.7474 10.8543 10.9002 11.0029 11.0851 11.1227 11.2622 11.4124 11.5168 11.5955 11.7111 11.7817 11.8764 11.9463 12.1038 12.1381 12.2724 12.3350 12.4095 12.4353 12.6363 12.6868 12.7695 12.9027 12.9950 13.0811 13.2375 13.3097 13.4648 13.5432 13.6684 13.7150 13.7929 13.8199 13.9222 14.0697 14.1470 14.2063 14.3368 14.3647 14.4635 14.5621 14.7594 14.8012 14.8556 14.9727 14.9959 15.1085 15.1777 15.2390 15.2884 15.4373 15.4460 15.5541 15.6311 15.6824 15.8465 15.9511 16.0710 16.1162 16.1567 16.1980 16.3159 16.3992 16.4653 16.5944 16.6810 16.7564 16.8605 16.9698 17.2356 17.2641 17.4020 17.5348 17.7169 17.7999 17.8442 17.9691 18.0920 18.3696 18.5081 18.6419 18.9542 19.0614 19.2779 19.3818 19.4575 19.7012 19.8451 19.9758 20.0381 20.1381 20.2527 20.4979 20.5550 20.6350 20.7341 20.8148 20.9791 21.2119 21.3116 21.4755 21.6409 21.7272 21.7954 22.0171 22.1970 22.2924 22.5793 22.6872 22.9025 23.0945 23.2331 23.3787 23.4938 23.5233 23.7464 23.8286 23.9736 24.1777 24.3192 24.4648 24.5581 24.7443 24.8977 24.9783 25.1261 25.1568 25.5995 25.7776 25.9132 26.0535 26.1273 26.3240 26.5534 26.6642 26.8036 27.0001 27.0457 27.1887 27.2427 27.2957 27.5393 27.8087 27.9662 28.1321 28.2880 28.4837 28.6444 28.7554 28.8830 28.9578 29.0144 29.1247 29.1625 29.2325 29.3382 29.4028 29.4819 29.6318 29.7314 29.7876 29.9117 29.9744 30.0945 30.4576 30.5325 30.7524 30.8447 30.8830 31.0010 31.1388 31.2209 31.3218 31.6178 31.7177 31.7753 31.9917 32.0721 32.2108 32.2617 32.5046 32.6535 32.9133 32.9875 33.1607 33.1910 33.3240 33.5264 33.5499 33.6079 33.8625 33.9924 34.0836 34.3141 34.5222 34.7052 34.7471 34.9641 35.0095 35.1598 35.2580 35.4467 35.4864 35.6406 35.8145 36.0345 36.2185 36.3281 36.4546 36.6080 36.6596 36.7789 37.0373 37.1114 37.2029 37.3188 37.4160 37.6904 37.7948 37.9969 38.1284 38.2816 38.3587 38.5079 38.6028 38.8330 38.8736 38.9405 39.0601 39.1169 39.2558 39.3988 39.5913 39.7884 39.8812 40.0480 40.2118 40.3166 40.4066 40.4667 40.7086 40.9300 40.9781 41.0404 41.1840 41.3289 41.3493 41.6624 41.8039 41.9908 42.0586 42.1706 42.3023 42.3737 42.5047 42.6845 42.7573 42.8260 42.8792 43.0042 43.2034 43.2766 43.3933 43.5711 43.5941 43.7259 43.8963 43.9644 44.1888 44.3261 44.3633 44.4458 44.5828 44.6374 44.8743 44.9969 45.1121 45.2013 45.3972 45.5225 45.6400 45.8491 45.9610 46.1274 46.1755 46.2862 46.3244 46.4607 46.5882 46.7295 46.9083 47.0002 47.2459 47.4844 47.6357 47.8084 48.0609 48.1020 48.2763 48.4855 48.7086 48.8653 48.9486 49.2121 49.3409 49.4862 49.5182 49.8704 50.1159 50.1788 50.4273 50.7412 50.7983 51.0242 51.4573 51.5725 51.6820 51.9830 52.4853 52.5340 52.7478 53.0992 53.2903 53.6652 54.0149 54.1778 54.4162 54.6446 54.8482 55.1916 55.3808 55.6361 55.7182 56.2911 56.4963 56.7158 56.8228 57.2062 57.2989 57.5837 57.7076 58.1044 58.3261 58.5121 58.5915 58.7991 59.0026 59.2005 59.5967 59.7060 59.9748 60.1132 60.3364 60.5199 60.6611 60.7698 61.2967 61.4303 61.7660 62.0722 62.3007 62.3674 62.7914 62.9263 63.0511 63.1623 63.5622 64.1810 64.2849 64.8159 64.8590 65.1444 65.6063 65.6679 66.1534 66.5575 66.8188 66.9808 67.1445 67.3556 67.5244 67.6813 67.8380 67.8933 68.3864 68.9651 69.4647 69.6996 69.8131 69.9461 70.2949 70.4027 70.5900 70.7151 70.9161 70.9493 71.4113 71.7214 71.7672 72.0555 72.2924 72.3738 72.5470 72.7706 73.0194 73.3357 73.3667 73.6899 74.1102 74.4780 74.5889 74.6323 74.7383 74.8561 75.0275 75.2523 75.4837 75.5056 75.8320 75.9905 76.2487 76.3797 76.5135 76.8785 77.1156 77.2475 77.3246 77.4827 77.7053 77.7465 77.7942 77.9699 78.2005 78.3465 78.5224 78.7226 78.7612 78.8181 78.9633 79.1244 79.2780 79.2921 79.5560 79.6132 79.6314 79.6804 79.9914 80.1224 80.2046 80.3040 80.3722 80.6851 80.7990 80.8340 80.9628 81.1819 81.4208 81.4880 81.6825 81.7945 81.9387 81.9822 82.0798 82.2976 82.3526 82.4732 82.6366 82.6929 82.9788 83.1053 83.2887 83.3538 83.5266 83.6618 83.7748 83.7921 84.0136 84.0747 84.1579 84.4528 84.5745 84.6377 84.8435 84.9297 85.1282 85.1717 85.3139 85.4177 85.5912 85.6372 85.6938 85.8336 85.9512 86.0393 86.1206 86.2151 86.3521 86.4422 86.5725 86.7572 86.8501 86.8763 87.1075 87.2639 87.3119 87.5188 87.6390 87.8256 88.0164 88.1414 88.2786 88.3164 88.3635 88.4962 88.7563 88.9118 89.0070 89.1517 89.2651 89.3813 89.4221 89.5515 89.7741 89.9230 90.0536 90.2765 90.3761 90.6239 90.8060 90.8947 91.0978 91.2244 91.3594 91.4843 91.5649 91.6267 91.6707 91.9322 92.0838 92.2055 92.3353 92.6013 92.6858 92.9041 92.9964 93.0324 93.2631 93.2716 93.3520 93.4817 93.5641 93.6522 93.7661 93.8070 93.9757 94.0681 94.2851 94.4342 94.5564 94.6220 94.8315 94.9001 95.0274 95.1661 95.2252 95.3422 95.5024 95.6805 95.7403 95.8761 95.9533 96.2110 96.3025 96.5958 96.8294 96.8632 97.0596 97.1185 97.2247 97.3503 97.4420 97.7124 97.8769 97.9243 98.0395 98.1039 98.2105 98.4517 98.5481 98.7302 98.8914 98.9355 99.0665 99.1451 99.2789 99.4692 99.5996 99.6593 99.8193 99.9430 100.0085 100.2017 100.3497 100.5798 100.7544 100.8898 101.0589 101.3619 101.4755 101.6369 101.7309 101.8566 102.0801 102.1470 102.3090 102.4921 102.5858 102.7174 102.8824 103.1759 103.2207 103.3364 103.4734 103.7257 103.7817 103.9524 104.2252 104.5837 104.6823 104.9539 105.0891 105.2172 105.3999 105.5568 105.7089 105.8392 105.9218 106.0381 106.0777 106.2377 106.3900 106.4299 106.6776 106.8240 107.0519 107.1631 107.3732 107.4449 107.6170 107.6976 107.9417 108.0996 108.2922 108.5981 108.7136 108.9251 108.9846 109.0561 109.2522 109.2785 109.4106 109.6128 109.6819 109.8705 110.0616 110.1830 110.3934 110.4353 110.4922 110.7577 110.8036 110.9252 111.0199 111.1745 111.3610 111.5143 111.5828 111.7613 111.9209 112.0672 112.2766 112.4020 112.4450 112.6714 112.9454 113.0226 113.1600 113.3585 113.5254 113.5959 113.8193 113.9334 114.2090 114.4019 114.4554 114.6656 114.7880 114.8739 115.0014 115.0308 115.2207 115.4445 115.4597 115.5831 115.7137 115.9347 115.9887 116.1337 116.4198 116.5674 116.6808 116.9512 117.0113 117.2566 117.3160 117.4064 117.5294 117.5914 117.7080 117.9623 118.0700 118.2110 118.2975 118.3273 118.5278 118.5941 118.8821 119.0259 119.1840 119.2691 119.3594 119.5235 119.6255 119.7165 120.1021 120.1306 120.2971 120.4189 120.5893 120.8486 120.9878 121.1432 121.2805 121.3904 121.8036 122.0290 122.2754 122.3808 122.5951 122.8036 123.0422 123.3780 123.5330 123.7202 123.8328 124.0001 124.4501 124.5151 125.0459 125.2283 125.3637 125.7793 126.0110 126.3194 126.4182 126.6321 126.7373 126.9589 127.1173 127.2373 127.5215 127.9146 128.3005 128.6754 128.7795 129.0036 129.1840 129.2287 129.3580 129.5795 129.7143 130.0301 130.1180 130.1718 130.3086 130.5268 130.9421 130.9821 131.1701 131.3922 131.4523 131.7414 131.9903 132.0687 132.2890 132.3803 133.0059 133.2747 133.3907 133.4886 133.5976 133.6493 134.1646 134.3327 134.5380 134.6102 134.7537 134.9943 135.2488 135.3004 135.7885 135.8733 136.4655 136.6915 137.0786 137.2552 137.9808 138.3445 138.4368 138.6753 138.7300 139.1437 139.2494 139.7207 139.8952 140.1755 140.4347 140.6902 140.8731 141.0340 141.4032 141.4400 141.9404 142.0492 142.2980 142.5518 142.9140 143.0152 143.1566 143.4959 143.6041 143.7834 144.3992 144.7296 144.8107 144.9835 145.1541 145.2724 145.3207 145.5429 145.5847 145.7527 146.0408 146.0991 146.2279 146.7297 146.9308 147.3304 147.4960 147.6413 148.0242 148.2827 148.4493 148.6135 149.0047 149.0948 149.1900 149.3693 149.7360 149.8143 149.9696 150.0207 150.1856 150.4185 150.9793 151.0714 151.0935 151.4671 151.7304 151.8139 151.8983 152.0907 152.1711 152.4206 152.7542 153.1197 153.3194 153.3375 153.4958 153.7922 153.9707 154.4757 154.6916 155.2252 155.5344 155.9531 156.7993 156.8191 157.2534 157.3003 157.8820 157.9577 158.0497 158.1840 158.8797 159.0288 159.2978 159.5814 159.6943 159.7925 159.9283 160.0762 161.0123 161.1988 161.5719 162.1287 162.3203 162.8278 163.1052 165.0629 165.7193 167.2336 168.0925 168.5001 168.7844 169.8161 171.8665 172.4038 173.2854 176.5723 178.1233 178.6032 179.3745 181.7726 184.5232 185.3918 186.2073 186.5380 188.6895 188.7940 189.0688 189.5514 192.4909 193.9864 195.5889 198.7693 202.0258 204.3563 204.5524 207.2316 618.4592 621.6301 622.0375 628.2659 630.6719 632.5553 634.6676 635.1633 636.5989 636.8949 638.6063 639.1914 640.0006 641.2403 642.0561 643.1366 644.9637 647.6959 650.6005 651.3740 651.6181 659.2414 1199.7193 1206.6909 1210.5876</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">-0.294173 -0.494957 -0.292712 0.137328 0.028328 -0.127368 -0.290780 -0.263530 -0.290169 0.405603 -0.031032 -0.227007 -0.253775 0.107300 -0.034047 -0.350434 -0.056995 0.210409 -0.055652 0.035483 -0.195923 -0.192403 -0.162970 -0.158724 -0.173838 0.095483 0.090021 0.091564 0.096507 0.101881 0.096783 0.089884 0.098618 0.123312 0.089756 0.094648 0.094629 0.098584 0.089996 0.094585 0.127333 0.115733 0.163144 0.171014 0.110182 0.117955 0.145888 0.142790 0.160350 0.159814 0.161581</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">8.2942 8.4950 8.2927 5.8627 5.9717 6.1274 6.2908 6.2635 6.2902 5.5944 6.0310 6.2270 6.2538 5.8927 6.0340 6.3504 6.0570 5.7896 6.0557 5.9645 6.1959 6.1924 6.1630 6.1587 6.1738 0.9045 0.9100 0.9084 0.9035 0.8981 0.9032 0.9101 0.9014 0.8767 0.9102 0.9054 0.9054 0.9014 0.9100 0.9054 0.8727 0.8843 0.8369 0.8290 0.8898 0.8820 0.8541 0.8572 0.8396 0.8402 0.8384</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">-0.2942 -0.4950 -0.2927 0.1373 0.0283 -0.1274 -0.2908 -0.2635 -0.2902 0.4056 -0.0310 -0.2270 -0.2538 0.1073 -0.0340 -0.3504 -0.0570 0.2104 -0.0557 0.0355 -0.1959 -0.1924 -0.1630 -0.1587 -0.1738 0.0955 0.0900 0.0916 0.0965 0.1019 0.0968 0.0899 0.0986 0.1233 0.0898 0.0946 0.0946 0.0986 0.0900 0.0946 0.1273 0.1157 0.1631 0.1710 0.1102 0.1180 0.1459 0.1428 0.1604 0.1598 0.1616</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1211 1.9979 2.2581 3.6833 3.7551 3.8909 3.9031 3.9038 3.8793 4.1463 3.7140 3.9241 3.9456 3.8155 3.6225 4.0069 3.9465 3.6187 3.8149 3.5951 3.9327 3.9452 3.9021 3.8887 3.8922 1.0280 1.0394 1.0187 1.0004 0.9988 1.0028 1.0036 1.0026 1.0076 1.0083 0.9951 0.9964 0.9970 1.0079 0.9979 0.9926 1.0107 1.0052 0.9967 1.0084 1.0067 1.0025 1.0038 0.9902 0.9901 0.9892</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1211 1.9979 2.2581 3.6833 3.7551 3.8909 3.9031 3.9038 3.8793 4.1463 3.7140 3.9241 3.9456 3.8155 3.6225 4.0069 3.9465 3.6187 3.8149 3.5951 3.9327 3.9452 3.9021 3.8887 3.8922 1.0280 1.0394 1.0187 1.0004 0.9988 1.0028 1.0036 1.0026 1.0076 1.0083 0.9951 0.9964 0.9970 1.0079 0.9979 0.9926 1.0107 1.0052 0.9967 1.0084 1.0067 1.0025 1.0038 0.9902 0.9901 0.9892</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">1.1576 0.8933 1.8656 1.1115 1.0598 0.8784 0.8885 0.9401 0.9404 0.9273 0.9719 1.0030 1.0343 1.0241 0.9877 0.9899 0.9946 0.9957 0.9862 0.9904 1.8467 0.9870 0.9654 0.9609 1.0001 0.9792 0.9832 0.9837 1.0057 0.9830 0.8867 0.9571 1.0368 1.1967 1.6515 1.6421 0.9766 0.9773 0.9189 0.8757 1.0060 1.0139 1.3479 1.3647 1.4539 0.9841 1.4283 0.9883 1.3956 0.9814 1.4137 0.9829 0.9796</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">-0.021872744</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.762223793309</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-25.84956 25.30893 -0.54062 -14.73584 15.41351 0.67767 7.66337 -7.13743 0.52594</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.01396</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.57729</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
