<?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="-1.41875"
                        y3="0.557436"
                        z3="-0.266136"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.054101"
                        y3="-0.131035"
                        z3="-1.622056"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.622966"
                        y3="2.32077"
                        z3="-0.515622"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.801457"
                        y3="0.467678"
                        z3="0.941634"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.616149"
                        y3="-0.998518"
                        z3="0.761281"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.398348"
                        y3="-0.094499"
                        z3="0.74946"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.464815"
                        y3="1.264084"
                        z3="-0.154481"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.089369"
                        y3="1.000679"
                        z3="2.324366"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.824734"
                        y3="-1.965909"
                        z3="1.870255"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.646251"
                        y3="0.094757"
                        z3="-0.502845"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.127505"
                        y3="-3.091042"
                        z3="2.046705"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.42681"
                        y3="-4.02571"
                        z3="3.178783"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.004688"
                        y3="-3.513519"
                        z3="1.150109"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.569598"
                        y3="0.782606"
                        z3="-1.403766"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.770866"
                        y3="1.162076"
                        z3="-0.898425"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.683118"
                        y3="0.349348"
                        z3="-0.150253"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.397688"
                        y3="2.345568"
                        z3="-1.083755"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.79006"
                        y3="1.099711"
                        z3="0.055146"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.103768"
                        y3="0.813657"
                        z3="0.689117"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.168019"
                        y3="0.538995"
                        z3="-0.34763"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.531426"
                        y3="-0.769299"
                        z3="-0.652313"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.768567"
                        y3="1.583018"
                        z3="-1.047256"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.471614"
                        y3="-1.033091"
                        z3="-1.639554"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.704934"
                        y3="1.321849"
                        z3="-2.038187"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.058363"
                        y3="0.012884"
                        z3="-2.338807"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.887079"
                        y3="-1.365682"
                        z3="-0.225931"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.78286"
                        y3="-0.098089"
                        z3="1.641801"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.340552"
                        y3="0.820598"
                        z3="-1.139373"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.536938"
                        y3="1.327303"
                        z3="0.039538"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.077801"
                        y3="2.283946"
                        z3="-0.189868"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.157736"
                        y3="0.946062"
                        z3="2.542546"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.562355"
                        y3="0.449589"
                        z3="3.103034"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.790907"
                        y3="2.047646"
                        z3="2.400742"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.628265"
                        y3="-1.740174"
                        z3="2.566026"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.695393"
                        y3="-5.017708"
                        z3="2.807349"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.244089"
                        y3="-3.66648"
                        z3="3.803811"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.548371"
                        y3="-4.161806"
                        z3="3.814497"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.836376"
                        y3="-2.83072"
                        z3="0.319325"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.199309"
                        y3="-4.505056"
                        z3="0.734048"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.071859"
                        y3="-3.595859"
                        z3="1.713773"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.983257"
                        y3="1.575624"
                        z3="-2.029886"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.510855"
                        y3="-0.128265"
                        z3="-2.002739"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.532573"
                        y3="-0.66689"
                        z3="0.178738"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.105726"
                        y3="3.257028"
                        z3="-1.581847"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.982282"
                        y3="-0.05556"
                        z3="1.335746"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.402095"
                        y3="1.649413"
                        z3="1.327132"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.075131"
                        y3="-1.589267"
                        z3="-0.110377"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.506668"
                        y3="2.6087"
                        z3="-0.816428"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.746347"
                        y3="-2.056512"
                        z3="-1.860299"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.159828"
                        y3="2.143057"
                        z3="-2.576967"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.787536"
                        y3="-0.189681"
                        z3="-3.112329"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" 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 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.4187,.5574,-.2661;-3.0541,-.131,-1.6221;2.623,2.3208,-.5156;-4.8015,.4677,.9416;-4.6161,-.9985,.7613;-3.3983,-.0945,.7495;-5.4648,1.2641,-.1545;-5.0894,1.0007,2.3244;-4.8247,-1.9659,1.8703;-2.6463,.0948,-.5028;-4.1275,-3.091,2.0467;-4.4268,-4.0257,3.1788;-3.0047,-3.5135,1.1501;-.5696,.7826,-1.4038;.7709,1.1621,-.8984;1.6831,.3493,-.1503;1.3977,2.3456,-1.0838;2.7901,1.0997,.0551;4.1038,.8137,.6891;5.168,.539,-.3476;5.5314,-.7693,-.6523;5.7686,1.583,-1.0473;6.4716,-1.0331,-1.6396;6.7049,1.3218,-2.0382;7.0584,.0129,-2.3388;-4.8871,-1.3657,-.2259;-2.7829,-.0981,1.6418;-5.3406,.8206,-1.1394;-6.5369,1.3273,.0395;-5.0778,2.2839,-.1899;-6.1577,.9461,2.5425;-4.5624,.4496,3.103;-4.7909,2.0476,2.4007;-5.6283,-1.7402,2.566;-4.6954,-5.0177,2.8073;-5.2441,-3.6665,3.8038;-3.5484,-4.1618,3.8145;-2.8364,-2.8307,.3193;-3.1993,-4.5051,.734;-2.0719,-3.5959,1.7138;-.9833,1.5756,-2.0299;-.5109,-.1283,-2.0027;1.5326,-.6669,.1787;1.1057,3.257,-1.5818;3.9823,-.0556,1.3357;4.4021,1.6494,1.3271;5.0751,-1.5893,-.1104;5.5067,2.6087,-.8164;6.7463,-2.0565,-1.8603;7.1598,2.1431,-2.577;7.7875,-.1897,-3.1123;</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">2018.5389386765 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">8.074e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.266 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">0.245 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.524 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="-1.41875013"
                                 y3="0.55743567"
                                 z3="-0.26613645">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.05410101"
                                 y3="-0.13103477"
                                 z3="-1.62205627">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.62296622"
                                 y3="2.32076968"
                                 z3="-0.51562174">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.80145737"
                                 y3="0.4676776"
                                 z3="0.94163443">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.61614904"
                                 y3="-0.99851844"
                                 z3="0.76128112">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.39834846"
                                 y3="-0.09449877"
                                 z3="0.74946046">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.46481537"
                                 y3="1.26408369"
                                 z3="-0.15448116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.08936927"
                                 y3="1.00067888"
                                 z3="2.32436609">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.82473373"
                                 y3="-1.96590851"
                                 z3="1.87025544">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.64625053"
                                 y3="0.0947565"
                                 z3="-0.50284468">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.12750464"
                                 y3="-3.09104203"
                                 z3="2.04670535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.42680982"
                                 y3="-4.02570965"
                                 z3="3.17878288">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.00468762"
                                 y3="-3.51351944"
                                 z3="1.15010865">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.5695978"
                                 y3="0.7826056"
                                 z3="-1.40376582">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.77086574"
                                 y3="1.16207592"
                                 z3="-0.89842469">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.68311793"
                                 y3="0.34934849"
                                 z3="-0.15025338">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.39768848"
                                 y3="2.34556765"
                                 z3="-1.0837552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.79005955"
                                 y3="1.09971104"
                                 z3="0.05514553">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.1037679"
                                 y3="0.8136571"
                                 z3="0.68911686">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.16801917"
                                 y3="0.5389951"
                                 z3="-0.34763023">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.53142577"
                                 y3="-0.76929902"
                                 z3="-0.65231287">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.76856741"
                                 y3="1.58301833"
                                 z3="-1.04725629">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.47161387"
                                 y3="-1.03309139"
                                 z3="-1.63955448">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.70493441"
                                 y3="1.32184927"
                                 z3="-2.03818734">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.05836285"
                                 y3="0.01288373"
                                 z3="-2.33880677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.8870788"
                                 y3="-1.36568248"
                                 z3="-0.22593148">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.78286042"
                                 y3="-0.09808895"
                                 z3="1.64180124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.34055152"
                                 y3="0.82059764"
                                 z3="-1.13937337">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.53693844"
                                 y3="1.32730334"
                                 z3="0.03953785">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.07780119"
                                 y3="2.2839464"
                                 z3="-0.18986842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.15773623"
                                 y3="0.94606176"
                                 z3="2.54254621">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.5623546"
                                 y3="0.4495891"
                                 z3="3.10303404">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.79090674"
                                 y3="2.04764634"
                                 z3="2.40074233">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.6282649"
                                 y3="-1.74017384"
                                 z3="2.56602616">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.69539343"
                                 y3="-5.01770758"
                                 z3="2.80734892">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.24408875"
                                 y3="-3.66648029"
                                 z3="3.80381068">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.54837124"
                                 y3="-4.16180647"
                                 z3="3.81449651">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.83637576"
                                 y3="-2.83071996"
                                 z3="0.31932469">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.19930869"
                                 y3="-4.50505576"
                                 z3="0.73404819">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.07185914"
                                 y3="-3.59585864"
                                 z3="1.71377332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.98325695"
                                 y3="1.57562374"
                                 z3="-2.02988616">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.51085479"
                                 y3="-0.12826492"
                                 z3="-2.00273929">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.53257292"
                                 y3="-0.66688953"
                                 z3="0.17873804">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.10572626"
                                 y3="3.25702753"
                                 z3="-1.58184736">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.98228156"
                                 y3="-0.05556006"
                                 z3="1.33574608">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.40209451"
                                 y3="1.64941342"
                                 z3="1.32713245">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.07513083"
                                 y3="-1.58926738"
                                 z3="-0.11037687">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.50666832"
                                 y3="2.60869962"
                                 z3="-0.81642843">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.74634678"
                                 y3="-2.05651162"
                                 z3="-1.86029922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.15982789"
                                 y3="2.14305703"
                                 z3="-2.57696714">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.78753635"
                                 y3="-0.18968148"
                                 z3="-3.1123292">
                              <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 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" 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 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.4188,.5574,-.2661;-3.0541,-.131,-1.6221;2.623,2.3208,-.5156;-4.8015,.4677,.9416;-4.6161,-.9985,.7613;-3.3983,-.0945,.7495;-5.4648,1.2641,-.1545;-5.0894,1.0007,2.3244;-4.8247,-1.9659,1.8703;-2.6463,.0948,-.5028;-4.1275,-3.091,2.0467;-4.4268,-4.0257,3.1788;-3.0047,-3.5135,1.1501;-.5696,.7826,-1.4038;.7709,1.1621,-.8984;1.6831,.3493,-.1503;1.3977,2.3456,-1.0838;2.7901,1.0997,.0551;4.1038,.8137,.6891;5.168,.539,-.3476;5.5314,-.7693,-.6523;5.7686,1.583,-1.0473;6.4716,-1.0331,-1.6396;6.7049,1.3218,-2.0382;7.0584,.0129,-2.3388;-4.8871,-1.3657,-.2259;-2.7829,-.0981,1.6418;-5.3406,.8206,-1.1394;-6.5369,1.3273,.0395;-5.0778,2.2839,-.1899;-6.1577,.9461,2.5425;-4.5624,.4496,3.103;-4.7909,2.0476,2.4007;-5.6283,-1.7402,2.566;-4.6954,-5.0177,2.8073;-5.2441,-3.6665,3.8038;-3.5484,-4.1618,3.8145;-2.8364,-2.8307,.3193;-3.1993,-4.5051,.734;-2.0719,-3.5959,1.7138;-.9833,1.5756,-2.0299;-.5109,-.1283,-2.0027;1.5326,-.6669,.1787;1.1057,3.257,-1.5818;3.9823,-.0556,1.3357;4.4021,1.6494,1.3271;5.0751,-1.5893,-.1104;5.5067,2.6087,-.8164;6.7463,-2.0565,-1.8603;7.1598,2.1431,-2.577;7.7875,-.1897,-3.1123;</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="-1.41875"
                        y3="0.557436"
                        z3="-0.266136"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.054101"
                        y3="-0.131035"
                        z3="-1.622056"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.622966"
                        y3="2.32077"
                        z3="-0.515622"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.801457"
                        y3="0.467678"
                        z3="0.941634"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.616149"
                        y3="-0.998518"
                        z3="0.761281"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.398348"
                        y3="-0.094499"
                        z3="0.74946"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.464815"
                        y3="1.264084"
                        z3="-0.154481"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.089369"
                        y3="1.000679"
                        z3="2.324366"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.824734"
                        y3="-1.965909"
                        z3="1.870255"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.646251"
                        y3="0.094757"
                        z3="-0.502845"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.127505"
                        y3="-3.091042"
                        z3="2.046705"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.42681"
                        y3="-4.02571"
                        z3="3.178783"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.004688"
                        y3="-3.513519"
                        z3="1.150109"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.569598"
                        y3="0.782606"
                        z3="-1.403766"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.770866"
                        y3="1.162076"
                        z3="-0.898425"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.683118"
                        y3="0.349348"
                        z3="-0.150253"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.397688"
                        y3="2.345568"
                        z3="-1.083755"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.79006"
                        y3="1.099711"
                        z3="0.055146"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.103768"
                        y3="0.813657"
                        z3="0.689117"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.168019"
                        y3="0.538995"
                        z3="-0.34763"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.531426"
                        y3="-0.769299"
                        z3="-0.652313"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.768567"
                        y3="1.583018"
                        z3="-1.047256"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.471614"
                        y3="-1.033091"
                        z3="-1.639554"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.704934"
                        y3="1.321849"
                        z3="-2.038187"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.058363"
                        y3="0.012884"
                        z3="-2.338807"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.887079"
                        y3="-1.365682"
                        z3="-0.225931"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.78286"
                        y3="-0.098089"
                        z3="1.641801"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.340552"
                        y3="0.820598"
                        z3="-1.139373"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.536938"
                        y3="1.327303"
                        z3="0.039538"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.077801"
                        y3="2.283946"
                        z3="-0.189868"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.157736"
                        y3="0.946062"
                        z3="2.542546"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.562355"
                        y3="0.449589"
                        z3="3.103034"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.790907"
                        y3="2.047646"
                        z3="2.400742"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.628265"
                        y3="-1.740174"
                        z3="2.566026"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.695393"
                        y3="-5.017708"
                        z3="2.807349"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.244089"
                        y3="-3.66648"
                        z3="3.803811"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.548371"
                        y3="-4.161806"
                        z3="3.814497"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.836376"
                        y3="-2.83072"
                        z3="0.319325"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.199309"
                        y3="-4.505056"
                        z3="0.734048"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.071859"
                        y3="-3.595859"
                        z3="1.713773"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.983257"
                        y3="1.575624"
                        z3="-2.029886"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.510855"
                        y3="-0.128265"
                        z3="-2.002739"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.532573"
                        y3="-0.66689"
                        z3="0.178738"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.105726"
                        y3="3.257028"
                        z3="-1.581847"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.982282"
                        y3="-0.05556"
                        z3="1.335746"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.402095"
                        y3="1.649413"
                        z3="1.327132"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.075131"
                        y3="-1.589267"
                        z3="-0.110377"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.506668"
                        y3="2.6087"
                        z3="-0.816428"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.746347"
                        y3="-2.056512"
                        z3="-1.860299"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.159828"
                        y3="2.143057"
                        z3="-2.576967"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.787536"
                        y3="-0.189681"
                        z3="-3.112329"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" 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 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.4187,.5574,-.2661;-3.0541,-.131,-1.6221;2.623,2.3208,-.5156;-4.8015,.4677,.9416;-4.6161,-.9985,.7613;-3.3983,-.0945,.7495;-5.4648,1.2641,-.1545;-5.0894,1.0007,2.3244;-4.8247,-1.9659,1.8703;-2.6463,.0948,-.5028;-4.1275,-3.091,2.0467;-4.4268,-4.0257,3.1788;-3.0047,-3.5135,1.1501;-.5696,.7826,-1.4038;.7709,1.1621,-.8984;1.6831,.3493,-.1503;1.3977,2.3456,-1.0838;2.7901,1.0997,.0551;4.1038,.8137,.6891;5.168,.539,-.3476;5.5314,-.7693,-.6523;5.7686,1.583,-1.0473;6.4716,-1.0331,-1.6396;6.7049,1.3218,-2.0382;7.0584,.0129,-2.3388;-4.8871,-1.3657,-.2259;-2.7829,-.0981,1.6418;-5.3406,.8206,-1.1394;-6.5369,1.3273,.0395;-5.0778,2.2839,-.1899;-6.1577,.9461,2.5425;-4.5624,.4496,3.103;-4.7909,2.0476,2.4007;-5.6283,-1.7402,2.566;-4.6954,-5.0177,2.8073;-5.2441,-3.6665,3.8038;-3.5484,-4.1618,3.8145;-2.8364,-2.8307,.3193;-3.1993,-4.5051,.734;-2.0719,-3.5959,1.7138;-.9833,1.5756,-2.0299;-.5109,-.1283,-2.0027;1.5326,-.6669,.1787;1.1057,3.257,-1.5818;3.9823,-.0556,1.3357;4.4021,1.6494,1.3271;5.0751,-1.5893,-.1104;5.5067,2.6087,-.8164;6.7463,-2.0565,-1.8603;7.1598,2.1431,-2.577;7.7875,-.1897,-3.1123;</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">3041</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2426.8988</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1445.2373</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">-1079.74041790</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2018.53893868</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3098.27935657</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5476.09296591</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2377.81360934</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03026256</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.59845884</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.85804094</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00454235</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000008019684</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000008019684</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000016039368</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.459948578740</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">-525.2310 -524.7220 -523.0786 -283.3579 -281.2706 -281.1808 -280.9152 -280.2641 -280.0120 -279.9308 -279.8727 -279.8539 -279.7908 -279.7481 -279.6677 -279.6657 -279.6183 -279.6171 -279.6123 -279.4510 -279.2323 -279.1563 -279.1369 -279.1333 -279.1177 -33.6823 -33.5955 -31.0530 -27.3365 -26.7397 -25.5542 -25.1335 -25.0193 -23.6781 -23.4613 -23.2888 -22.8788 -21.9974 -21.7702 -21.7266 -21.5627 -20.3289 -19.4638 -19.0313 -18.9591 -18.3630 -18.0912 -17.6852 -17.1108 -17.0710 -16.7149 -16.5064 -16.1275 -15.9463 -15.6359 -15.3736 -15.3264 -15.0734 -14.9603 -14.5518 -14.5327 -14.3254 -14.1024 -14.0335 -13.9491 -13.7734 -13.6403 -13.4700 -13.3446 -13.1578 -12.9981 -12.8644 -12.8313 -12.7776 -12.6287 -12.4132 -12.3251 -12.3064 -12.0137 -11.8051 -11.6536 -11.4982 -11.1700 -10.7682 -10.3668 -10.1132 -9.9300 -9.3320 -9.1869 -8.6819 -8.4875 1.5947 1.7090 1.9675 2.4629 2.7914 3.2252 3.4342 3.6417 3.7860 4.0206 4.1940 4.3116 4.4194 4.4911 4.6627 4.7766 4.8090 5.0834 5.1118 5.1483 5.2862 5.3167 5.3546 5.5118 5.6059 5.7197 5.7938 5.8210 5.9820 6.0830 6.2045 6.2088 6.3868 6.4621 6.5573 6.5967 6.6444 6.8090 6.8223 6.8914 6.9657 7.0673 7.2433 7.4052 7.5024 7.6378 7.6718 7.8065 7.9689 8.0213 8.1131 8.1447 8.3480 8.4547 8.5012 8.6265 8.7708 8.8733 9.0631 9.2303 9.3099 9.3382 9.4198 9.5686 9.8136 9.8842 10.0471 10.2402 10.3270 10.4000 10.4174 10.4917 10.5796 10.7518 10.8083 10.9613 11.0206 11.1573 11.2983 11.3347 11.4209 11.4730 11.6319 11.7891 11.9230 11.9334 12.0514 12.1698 12.2660 12.3375 12.4200 12.4758 12.5556 12.6611 12.6980 13.0104 13.0636 13.1303 13.2051 13.3116 13.5153 13.5698 13.7078 13.7344 13.7864 13.8270 13.8756 13.9832 14.1034 14.1127 14.1860 14.3931 14.4432 14.5457 14.7351 14.7609 14.8275 14.8481 14.9523 15.0824 15.1455 15.2864 15.3305 15.4527 15.4970 15.5704 15.6585 15.6891 15.7731 15.8188 16.0360 16.1104 16.1588 16.2504 16.3799 16.5274 16.6006 16.6972 16.7147 16.9331 17.0414 17.0936 17.3681 17.4790 17.5195 17.6020 17.7227 17.7575 17.9228 18.0047 18.1215 18.2680 18.4077 18.5581 18.8508 18.9700 19.0584 19.1635 19.5039 19.6916 19.7754 19.9097 19.9736 19.9999 20.3870 20.4221 20.5017 20.6292 20.6688 20.8135 20.9098 21.1740 21.2088 21.5240 21.6752 21.8555 21.9298 22.1385 22.2607 22.4614 22.5770 22.7697 22.8869 22.9786 23.0684 23.1921 23.3273 23.5772 23.7466 23.8268 23.9062 24.0460 24.2162 24.5187 24.6595 24.7055 24.9022 25.0858 25.1721 25.4110 25.5847 25.6545 25.7854 26.0190 26.0956 26.3335 26.4438 26.6012 26.7186 26.8903 27.0370 27.1816 27.5623 27.7013 27.7397 27.9591 28.0828 28.1946 28.2342 28.4436 28.5747 28.5916 28.7174 28.8522 28.8888 28.9432 29.0966 29.2150 29.3783 29.4453 29.6195 29.6243 29.7888 29.9312 29.9450 30.0611 30.0991 30.2906 30.4535 30.5008 30.6109 30.8127 31.0663 31.1643 31.2225 31.4856 31.5921 31.6245 31.7602 31.8833 32.0658 32.1502 32.3089 32.4056 32.5098 32.7752 32.9601 33.0233 33.1947 33.3217 33.3569 33.5483 33.6715 33.7666 34.0454 34.1103 34.1841 34.3538 34.4467 34.8162 34.9310 35.0329 35.1098 35.2707 35.3863 35.5245 35.6702 35.7554 35.8262 35.9507 36.0890 36.1668 36.5296 36.6190 36.7058 36.8329 36.9281 37.2361 37.4156 37.5857 37.6871 37.8086 37.8883 38.1512 38.2080 38.2840 38.4349 38.5971 38.7025 38.8210 38.9400 39.0582 39.2639 39.4187 39.4819 39.5768 39.6378 39.7967 39.9607 40.0685 40.1788 40.3378 40.5881 40.6188 40.7096 40.7743 41.0344 41.1989 41.3551 41.4895 41.7145 41.7926 41.9031 42.0212 42.2529 42.3810 42.4169 42.5119 42.6067 42.7159 42.7536 42.9452 43.0763 43.2198 43.3025 43.4641 43.5673 43.5913 43.7183 43.8113 43.9667 44.1061 44.2097 44.2794 44.4450 44.5218 44.7235 44.7682 44.9251 45.0501 45.1375 45.2650 45.4259 45.6810 45.7919 45.8525 45.9272 46.0560 46.1671 46.3157 46.5603 46.7310 46.9149 47.0671 47.1308 47.1989 47.3837 47.4622 47.6820 47.8543 48.0817 48.1328 48.2678 48.6171 48.6264 48.7892 48.9776 49.1216 49.5595 49.7196 49.8052 50.1306 50.3346 50.4517 50.6006 50.8941 51.1881 51.3505 51.5955 51.7233 52.0010 52.2463 52.5987 52.9984 53.3642 53.5395 53.7616 53.9758 54.1507 54.4766 54.6181 54.6838 55.0394 55.4390 55.6449 55.9784 56.0821 56.5193 56.5724 57.0026 57.0706 57.2923 57.4730 57.6954 57.8081 58.0475 58.2097 58.2831 58.4436 58.6585 58.9318 59.2271 59.4689 59.6409 59.6723 59.7453 60.2782 60.5992 60.9487 61.1944 61.7063 61.7762 61.8979 62.1579 62.3277 62.5488 62.6735 63.1380 63.4090 63.6861 64.0954 64.4883 64.7722 64.9629 65.0874 65.2053 65.8276 66.0382 66.2119 66.4269 66.8766 67.0394 67.3392 67.4364 67.5549 67.7341 68.0251 68.5840 68.7363 69.1580 69.4344 69.6889 69.9450 70.1445 70.2566 70.6119 70.6594 70.7800 70.9799 71.1047 71.3684 71.6888 71.9610 72.2332 72.2937 72.3448 72.5496 72.8089 73.2770 73.5091 73.6915 74.0461 74.1877 74.4039 74.4925 74.6566 74.8234 75.0736 75.3139 75.4782 75.6413 75.7045 75.9467 76.2304 76.3273 76.4185 76.5463 76.8088 76.8357 77.2067 77.5795 77.7222 77.7861 77.8742 78.0698 78.1602 78.3998 78.4741 78.7033 78.7569 78.8784 78.9931 79.2301 79.2854 79.4032 79.4801 79.5918 79.6721 79.7392 79.8878 80.0981 80.2067 80.3729 80.4219 80.6486 80.7336 81.0447 81.1402 81.4322 81.5126 81.5232 81.6643 81.9173 81.9736 82.0769 82.0960 82.2388 82.4943 82.6540 82.7444 82.8063 82.8662 83.1683 83.1909 83.5976 83.7169 83.7536 83.9499 83.9968 84.1899 84.2967 84.3814 84.5610 84.6417 84.7283 84.8096 84.9071 85.0495 85.1691 85.3621 85.3724 85.4389 85.6109 85.6513 85.7773 85.9020 86.0697 86.3559 86.3861 86.4887 86.6299 86.7091 86.7961 86.8616 87.0400 87.0887 87.1571 87.3282 87.5344 87.7123 87.9902 88.0642 88.2301 88.3045 88.5274 88.5830 88.7792 88.9166 88.9540 89.0479 89.1105 89.3489 89.5934 89.7010 89.7638 89.8942 90.0403 90.2104 90.3732 90.3811 90.5651 90.7126 90.8502 91.0417 91.1881 91.3420 91.4999 91.6073 91.7283 91.7811 91.9206 92.0125 92.2902 92.3751 92.4431 92.6692 92.7619 92.8608 93.0217 93.0958 93.2437 93.2989 93.3817 93.4789 93.5332 93.5946 93.7015 93.7652 93.8751 94.0974 94.3905 94.4717 94.7002 94.7334 94.9035 95.0057 95.0503 95.4218 95.4763 95.5698 95.6790 95.7956 95.9143 96.2041 96.2685 96.2878 96.4061 96.7655 96.8282 97.0619 97.0953 97.1625 97.2692 97.4645 97.5785 97.8138 97.8551 97.9127 98.1606 98.2631 98.4024 98.4907 98.5170 98.8112 98.9015 99.0610 99.2138 99.3401 99.4075 99.4874 99.6501 99.7327 99.9897 100.0578 100.1731 100.2235 100.5400 100.5820 100.8164 101.0113 101.2419 101.3690 101.5362 101.7763 101.9497 102.0449 102.2741 102.3523 102.5882 102.6830 102.8641 102.9523 103.0812 103.3058 103.4645 103.5973 103.7216 103.7667 103.9761 104.3501 104.4520 104.4948 104.9583 105.0304 105.2449 105.5326 105.5978 105.7710 105.8942 106.0069 106.0826 106.3117 106.3202 106.4689 106.6778 106.7895 106.9006 106.9957 107.0946 107.2669 107.5759 107.5927 107.6736 107.8458 108.0629 108.1269 108.5617 108.6421 108.7724 109.1179 109.1830 109.2174 109.2931 109.5274 109.5843 109.6993 110.0125 110.0331 110.2432 110.3075 110.4179 110.4769 110.6008 110.7012 110.9699 111.0577 111.2068 111.4313 111.4710 111.6876 111.9330 112.0499 112.2392 112.2638 112.3820 112.5439 112.5860 112.8433 112.9740 113.1368 113.4099 113.5278 113.7935 113.9276 114.1736 114.4169 114.5274 114.5383 114.6125 114.8256 114.9628 115.0481 115.1474 115.3815 115.3994 115.5496 115.6122 115.7404 116.0348 116.1689 116.3726 116.4733 116.6579 116.7741 116.8963 117.1261 117.1595 117.1977 117.3164 117.4981 117.8025 117.8335 117.9719 118.0711 118.1113 118.2342 118.4302 118.4831 118.5780 118.7264 118.9354 119.0866 119.1473 119.2579 119.4090 119.6720 119.7876 119.8485 120.2392 120.2991 120.4211 120.6342 120.7554 120.9012 120.9501 121.2721 121.4046 121.6777 122.0003 122.3725 122.4636 122.6147 123.0626 123.1496 123.2892 123.4686 123.7458 123.9017 124.0060 124.3901 124.5855 124.8267 125.0914 125.1446 125.3682 125.9197 125.9748 126.0824 126.4576 126.5811 126.8576 127.0047 127.3774 127.4733 128.0537 128.1200 128.3497 128.6392 129.0289 129.2321 129.2633 129.3769 129.5920 129.6801 129.8660 130.0400 130.3228 130.4386 130.6787 130.8578 131.0436 131.1588 131.3074 131.3516 131.6305 131.7429 131.9690 132.1958 132.3181 132.6428 132.8995 133.2728 133.3242 133.3640 133.6862 133.8982 134.1504 134.6611 134.6984 135.0213 135.0563 135.2067 135.3582 135.6508 135.8155 136.2259 136.8138 137.0123 137.2006 137.4089 137.8665 138.4088 138.6718 138.7298 138.9461 139.1381 139.3411 139.8335 139.9439 140.1848 140.7204 140.9811 141.4486 141.4745 141.6077 141.7549 141.9952 142.3024 142.6046 142.7872 142.9208 143.0378 143.2084 143.6573 143.7992 144.1121 144.3350 144.5931 144.7147 144.8734 145.1101 145.2069 145.3979 145.6779 145.7113 146.1761 146.4637 146.7686 146.8933 146.9469 147.3285 147.8118 148.1135 148.2076 148.4643 148.5520 148.6853 148.8811 149.0888 149.2493 149.3424 149.6331 149.8530 149.9701 150.0789 150.2364 150.2872 150.5083 150.6832 151.1256 151.1573 151.4498 151.6823 152.0254 152.1513 152.5354 152.5796 152.7644 152.9661 153.1178 153.2012 153.6028 153.8513 153.9855 154.6157 154.7302 154.9346 155.2593 155.7047 156.0772 156.8025 156.8551 156.9453 157.5775 157.7678 157.9747 158.0248 158.9995 159.0790 159.2018 159.5168 159.7158 159.7587 160.3244 160.6835 160.8022 161.3601 161.6595 161.9131 162.1853 162.3471 163.1233 164.7470 165.7949 166.7473 168.0443 168.2745 168.4917 169.4441 171.5983 171.8877 172.6057 175.2588 177.7669 178.0254 178.6951 182.0796 184.5385 185.4535 186.4571 186.8465 188.6700 188.7023 189.0569 189.3580 192.2738 192.9509 195.6800 199.1037 201.5649 204.2449 205.1096 206.7562 618.8587 621.1706 621.8782 626.0142 631.0995 632.4975 634.5235 634.9992 636.1894 636.9322 638.8118 639.2718 639.5357 641.4632 642.6441 643.8102 645.0970 648.0732 650.7248 651.5579 651.7678 659.1767 1200.7079 1205.5833 1210.1866</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">-0.283794 -0.510857 -0.286816 0.147968 -0.016921 -0.093537 -0.279378 -0.286149 -0.297164 0.417716 -0.015380 -0.228600 -0.243263 0.089115 -0.083816 -0.324131 -0.030978 0.203290 -0.061292 0.052767 -0.204579 -0.204173 -0.147359 -0.157215 -0.181309 0.100819 0.094760 0.091035 0.096285 0.100605 0.098968 0.093937 0.098121 0.124829 0.096020 0.090450 0.094800 0.082304 0.101744 0.098927 0.115145 0.112714 0.166929 0.179134 0.104688 0.118640 0.142906 0.141729 0.160270 0.159266 0.160828</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">8.2838 8.5109 8.2868 5.8520 6.0169 6.0935 6.2794 6.2861 6.2972 5.5823 6.0154 6.2286 6.2433 5.9109 6.0838 6.3241 6.0310 5.7967 6.0613 5.9472 6.2046 6.2042 6.1474 6.1572 6.1813 0.8992 0.9052 0.9090 0.9037 0.8994 0.9010 0.9061 0.9019 0.8752 0.9040 0.9095 0.9052 0.9177 0.8983 0.9011 0.8849 0.8873 0.8331 0.8209 0.8953 0.8814 0.8571 0.8583 0.8397 0.8407 0.8392</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">-0.2838 -0.5109 -0.2868 0.1480 -0.0169 -0.0935 -0.2794 -0.2861 -0.2972 0.4177 -0.0154 -0.2286 -0.2433 0.0891 -0.0838 -0.3241 -0.0310 0.2033 -0.0613 0.0528 -0.2046 -0.2042 -0.1474 -0.1572 -0.1813 0.1008 0.0948 0.0910 0.0963 0.1006 0.0990 0.0939 0.0981 0.1248 0.0960 0.0905 0.0948 0.0823 0.1017 0.0989 0.1151 0.1127 0.1669 0.1791 0.1047 0.1186 0.1429 0.1417 0.1603 0.1593 0.1608</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1143 1.9873 2.2659 3.6995 3.8079 3.8326 3.8914 3.9110 3.8896 4.0902 3.7077 3.9295 3.9367 3.8419 3.7377 3.9929 3.9448 3.6263 3.8201 3.5949 3.9415 3.9503 3.8788 3.8946 3.8998 1.0274 1.0291 1.0178 1.0011 0.9989 0.9998 1.0016 1.0029 1.0026 0.9961 1.0060 0.9965 1.0134 0.9993 0.9985 1.0010 0.9936 1.0064 0.9932 1.0116 1.0065 1.0033 1.0124 0.9894 0.9904 0.9895</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1143 1.9873 2.2659 3.6995 3.8079 3.8326 3.8914 3.9110 3.8896 4.0902 3.7077 3.9295 3.9367 3.8419 3.7377 3.9929 3.9448 3.6263 3.8201 3.5949 3.9415 3.9503 3.8788 3.8946 3.8998 1.0274 1.0291 1.0178 1.0011 0.9989 0.9998 1.0016 1.0029 1.0026 0.9961 1.0060 0.9965 1.0134 0.9993 0.9985 1.0010 0.9936 1.0064 0.9932 1.0116 1.0065 1.0033 1.0124 0.9894 0.9904 0.9895</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">1.1876 0.8570 1.8193 1.1300 1.0473 0.9522 0.8581 0.9448 0.9269 0.9025 0.9579 1.0025 1.0136 1.0262 0.9861 0.9901 0.9952 0.9970 0.9923 0.9898 1.8568 0.9966 0.9630 0.9623 0.9815 0.9989 0.9802 0.9993 0.9842 0.9835 0.9548 0.9782 0.9778 1.1861 1.6671 1.6523 0.9686 0.9679 0.9268 0.8744 1.0137 1.0057 1.3544 1.3612 1.4349 0.9902 1.4442 0.9836 1.4052 0.9816 1.4039 0.9824 0.9807</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">-0.021822951</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.762240846864</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-23.89038 24.30824 0.41787 -11.69894 11.51580 -0.18314 12.40712 -11.28958 1.11754</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.20709</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.06817</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
