<?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="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">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 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="52">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 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.014734"
                        y3="-2.153146"
                        z3="-0.98958"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.68111"
                        y3="-0.030523"
                        z3="-1.151298"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.792719"
                        y3="1.868233"
                        z3="0.169785"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.411241"
                        y3="-0.863699"
                        z3="1.335862"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.255136"
                        y3="-0.830457"
                        z3="0.107377"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.960803"
                        y3="-1.618604"
                        z3="0.095232"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.838504"
                        y3="-1.73113"
                        z3="2.495924"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.703217"
                        y3="0.397842"
                        z3="1.766309"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.558648"
                        y3="-1.537259"
                        z3="0.020314"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.832314"
                        y3="-1.150492"
                        z3="-0.734925"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.071589"
                        y3="-2.064229"
                        z3="-1.092199"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.405439"
                        y3="-2.747254"
                        z3="-1.090285"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.376992"
                        y3="-2.020408"
                        z3="-2.418876"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.196141"
                        y3="-1.847274"
                        z3="-1.73361"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.278225"
                        y3="-1.309856"
                        z3="-0.840048"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.512338"
                        y3="0.056374"
                        z3="-0.758116"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.042583"
                        y3="-2.185278"
                        z3="-0.073961"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.500367"
                        y3="0.538351"
                        z3="0.091678"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.032501"
                        y3="-1.696775"
                        z3="0.7618"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.262701"
                        y3="-0.332457"
                        z3="0.854505"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.790607"
                        y3="2.780064"
                        z3="0.328882"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.003448"
                        y3="4.042293"
                        z3="-0.208904"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.626773"
                        y3="2.504555"
                        z3="1.035997"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.049157"
                        y3="5.031269"
                        z3="-0.034008"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.67755"
                        y3="3.502453"
                        z3="1.195195"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.880085"
                        y3="4.767269"
                        z3="0.66452"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.193027"
                        y3="0.101846"
                        z3="-0.448977"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.055431"
                        y3="-2.696549"
                        z3="0.158624"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.976756"
                        y3="-2.001065"
                        z3="3.108315"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.316298"
                        y3="-2.655797"
                        z3="2.172797"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.544744"
                        y3="-1.198655"
                        z3="3.136586"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.796261"
                        y3="0.163806"
                        z3="2.328403"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.356186"
                        y3="0.976311"
                        z3="2.423036"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.425543"
                        y3="1.032785"
                        z3="0.928163"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.141176"
                        y3="-1.603297"
                        z3="0.934808"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.864327"
                        y3="-2.748468"
                        z3="-0.102406"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.313823"
                        y3="-3.785226"
                        z3="-1.420185"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.097948"
                        y3="-2.26186"
                        z3="-1.782294"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.416927"
                        y3="-1.510292"
                        z3="-2.382385"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.996653"
                        y3="-1.509551"
                        z3="-3.160054"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.207444"
                        y3="-3.030024"
                        z3="-2.80175"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.974136"
                        y3="-1.153244"
                        z3="-2.545491"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.5016"
                        y3="-2.797296"
                        z3="-2.171885"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.915983"
                        y3="0.742551"
                        z3="-1.346065"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.865216"
                        y3="-3.251867"
                        z3="-0.136185"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.628967"
                        y3="-2.379876"
                        z3="1.351915"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.031442"
                        y3="0.060561"
                        z3="1.506645"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.915533"
                        y3="4.240576"
                        z3="-0.756394"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.454937"
                        y3="1.523289"
                        z3="1.458201"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.220051"
                        y3="6.013292"
                        z3="-0.454991"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.228535"
                        y3="3.283419"
                        z3="1.74499"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.134326"
                        y3="5.539649"
                        z3="0.794057"/>
               </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 a21" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.0147,-2.1531,-.9896;-.6811,-.0305,-1.1513;3.7927,1.8682,.1698;-2.4112,-.8637,1.3359;-3.2551,-.8305,.1074;-1.9608,-1.6186,.0952;-2.8385,-1.7311,2.4959;-1.7032,.3978,1.7663;-4.5586,-1.5373,.0203;-.8323,-1.1505,-.7349;-5.0716,-2.0642,-1.0922;-6.4054,-2.7473,-1.0903;-4.377,-2.0204,-2.4189;1.1961,-1.8473,-1.7336;2.2782,-1.3099,-.84;2.5123,.0564,-.7581;3.0426,-2.1853,-.074;3.5004,.5384,.0917;4.0325,-1.6968,.7618;4.2627,-.3325,.8545;2.7906,2.7801,.3289;3.0034,4.0423,-.2089;1.6268,2.5046,1.036;2.0492,5.0313,-.034;.6775,3.5025,1.1952;.8801,4.7673,.6645;-3.193,.1018,-.449;-2.0554,-2.6965,.1586;-1.9768,-2.0011,3.1083;-3.3163,-2.6558,2.1728;-3.5447,-1.1987,3.1366;-.7963,.1638,2.3284;-2.3562,.9763,2.423;-1.4255,1.0328,.9282;-5.1412,-1.6033,.9348;-6.8643,-2.7485,-.1024;-6.3138,-3.7852,-1.4202;-7.0979,-2.2619,-1.7823;-3.4169,-1.5103,-2.3824;-4.9967,-1.5096,-3.1601;-4.2074,-3.03,-2.8018;.9741,-1.1532,-2.5455;1.5016,-2.7973,-2.1719;1.916,.7426,-1.3461;2.8652,-3.2519,-.1362;4.629,-2.3799,1.3519;5.0314,.0606,1.5066;3.9155,4.2406,-.7564;1.4549,1.5233,1.4582;2.2201,6.0133,-.455;-.2285,3.2834,1.745;.1343,5.5396,.7941;</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">1560</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">188</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1170</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2270.4728045391 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">1</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">6.953e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.795 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">1.298 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.247 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.01473435"
                                 y3="-2.15314616"
                                 z3="-0.98957981">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.68111043"
                                 y3="-0.03052264"
                                 z3="-1.15129821">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.79271946"
                                 y3="1.86823302"
                                 z3="0.16978466">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.4112412"
                                 y3="-0.86369867"
                                 z3="1.33586188">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.25513642"
                                 y3="-0.83045737"
                                 z3="0.10737682">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.96080257"
                                 y3="-1.61860396"
                                 z3="0.09523174">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.8385036"
                                 y3="-1.73113035"
                                 z3="2.49592393">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.70321668"
                                 y3="0.39784193"
                                 z3="1.76630941">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.55864792"
                                 y3="-1.53725894"
                                 z3="0.02031422">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.83231434"
                                 y3="-1.15049213"
                                 z3="-0.73492486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.07158892"
                                 y3="-2.06422901"
                                 z3="-1.09219932">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.40543937"
                                 y3="-2.74725398"
                                 z3="-1.0902851">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.3769916"
                                 y3="-2.0204079"
                                 z3="-2.41887604">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.19614099"
                                 y3="-1.8472742"
                                 z3="-1.73360993">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.27822508"
                                 y3="-1.30985577"
                                 z3="-0.84004758">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.51233838"
                                 y3="0.05637433"
                                 z3="-0.75811609">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.04258279"
                                 y3="-2.18527841"
                                 z3="-0.07396089">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.5003666"
                                 y3="0.5383514"
                                 z3="0.09167787">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.03250056"
                                 y3="-1.69677548"
                                 z3="0.76179993">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.262701"
                                 y3="-0.33245746"
                                 z3="0.85450459">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.79060689"
                                 y3="2.78006377"
                                 z3="0.3288818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.003448"
                                 y3="4.04229253"
                                 z3="-0.20890418">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.62677295"
                                 y3="2.50455522"
                                 z3="1.03599684">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.04915655"
                                 y3="5.03126861"
                                 z3="-0.03400816">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.67755"
                                 y3="3.50245345"
                                 z3="1.19519465">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.88008459"
                                 y3="4.76726908"
                                 z3="0.66452042">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.1930274"
                                 y3="0.10184578"
                                 z3="-0.44897686">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.0554314"
                                 y3="-2.69654877"
                                 z3="0.15862362">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.97675554"
                                 y3="-2.00106542"
                                 z3="3.10831465">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.31629823"
                                 y3="-2.65579665"
                                 z3="2.17279709">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.5447443"
                                 y3="-1.19865481"
                                 z3="3.13658637">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.79626077"
                                 y3="0.16380603"
                                 z3="2.3284025">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.35618578"
                                 y3="0.97631122"
                                 z3="2.42303602">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.42554306"
                                 y3="1.03278538"
                                 z3="0.92816288">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.14117627"
                                 y3="-1.60329697"
                                 z3="0.93480814">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.86432696"
                                 y3="-2.7484675"
                                 z3="-0.10240623">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.31382337"
                                 y3="-3.78522631"
                                 z3="-1.42018505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.09794754"
                                 y3="-2.26186026"
                                 z3="-1.78229372">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.41692651"
                                 y3="-1.51029171"
                                 z3="-2.38238547">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.99665327"
                                 y3="-1.50955066"
                                 z3="-3.16005432">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.20744425"
                                 y3="-3.03002418"
                                 z3="-2.80175025">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.97413615"
                                 y3="-1.15324379"
                                 z3="-2.54549145">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.50159984"
                                 y3="-2.7972964"
                                 z3="-2.17188507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.91598278"
                                 y3="0.74255079"
                                 z3="-1.34606537">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.86521564"
                                 y3="-3.25186741"
                                 z3="-0.13618492">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.62896706"
                                 y3="-2.3798759"
                                 z3="1.35191549">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.03144238"
                                 y3="0.06056136"
                                 z3="1.50664546">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.91553323"
                                 y3="4.24057562"
                                 z3="-0.75639356">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.45493698"
                                 y3="1.52328944"
                                 z3="1.45820071">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.22005113"
                                 y3="6.01329205"
                                 z3="-0.45499129">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.22853511"
                                 y3="3.28341877"
                                 z3="1.74499041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.13432589"
                                 y3="5.53964937"
                                 z3="0.79405708">
                              <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 a21" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C23H26O3">
                           <atomArray count="23 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.0147,-2.1531,-.9896;-.6811,-.0305,-1.1513;3.7927,1.8682,.1698;-2.4112,-.8637,1.3359;-3.2551,-.8305,.1074;-1.9608,-1.6186,.0952;-2.8385,-1.7311,2.4959;-1.7032,.3978,1.7663;-4.5586,-1.5373,.0203;-.8323,-1.1505,-.7349;-5.0716,-2.0642,-1.0922;-6.4054,-2.7473,-1.0903;-4.377,-2.0204,-2.4189;1.1961,-1.8473,-1.7336;2.2782,-1.3099,-.84;2.5123,.0564,-.7581;3.0426,-2.1853,-.074;3.5004,.5384,.0917;4.0325,-1.6968,.7618;4.2627,-.3325,.8545;2.7906,2.7801,.3289;3.0034,4.0423,-.2089;1.6268,2.5046,1.036;2.0492,5.0313,-.034;.6775,3.5025,1.1952;.8801,4.7673,.6645;-3.193,.1018,-.449;-2.0554,-2.6965,.1586;-1.9768,-2.0011,3.1083;-3.3163,-2.6558,2.1728;-3.5447,-1.1987,3.1366;-.7963,.1638,2.3284;-2.3562,.9763,2.423;-1.4255,1.0328,.9282;-5.1412,-1.6033,.9348;-6.8643,-2.7485,-.1024;-6.3138,-3.7852,-1.4202;-7.0979,-2.2619,-1.7823;-3.4169,-1.5103,-2.3824;-4.9967,-1.5096,-3.1601;-4.2074,-3.03,-2.8018;.9741,-1.1532,-2.5455;1.5016,-2.7973,-2.1719;1.916,.7426,-1.3461;2.8652,-3.2519,-.1362;4.629,-2.3799,1.3519;5.0314,.0606,1.5066;3.9155,4.2406,-.7564;1.4549,1.5233,1.4582;2.2201,6.0133,-.455;-.2285,3.2834,1.745;.1343,5.5396,.7941;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.014734"
                        y3="-2.153146"
                        z3="-0.98958"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.68111"
                        y3="-0.030523"
                        z3="-1.151298"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.792719"
                        y3="1.868233"
                        z3="0.169785"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.411241"
                        y3="-0.863699"
                        z3="1.335862"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.255136"
                        y3="-0.830457"
                        z3="0.107377"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.960803"
                        y3="-1.618604"
                        z3="0.095232"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.838504"
                        y3="-1.73113"
                        z3="2.495924"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.703217"
                        y3="0.397842"
                        z3="1.766309"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.558648"
                        y3="-1.537259"
                        z3="0.020314"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.832314"
                        y3="-1.150492"
                        z3="-0.734925"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.071589"
                        y3="-2.064229"
                        z3="-1.092199"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.405439"
                        y3="-2.747254"
                        z3="-1.090285"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.376992"
                        y3="-2.020408"
                        z3="-2.418876"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.196141"
                        y3="-1.847274"
                        z3="-1.73361"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.278225"
                        y3="-1.309856"
                        z3="-0.840048"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.512338"
                        y3="0.056374"
                        z3="-0.758116"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.042583"
                        y3="-2.185278"
                        z3="-0.073961"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.500367"
                        y3="0.538351"
                        z3="0.091678"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.032501"
                        y3="-1.696775"
                        z3="0.7618"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.262701"
                        y3="-0.332457"
                        z3="0.854505"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.790607"
                        y3="2.780064"
                        z3="0.328882"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.003448"
                        y3="4.042293"
                        z3="-0.208904"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.626773"
                        y3="2.504555"
                        z3="1.035997"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.049157"
                        y3="5.031269"
                        z3="-0.034008"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.67755"
                        y3="3.502453"
                        z3="1.195195"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.880085"
                        y3="4.767269"
                        z3="0.66452"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.193027"
                        y3="0.101846"
                        z3="-0.448977"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.055431"
                        y3="-2.696549"
                        z3="0.158624"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.976756"
                        y3="-2.001065"
                        z3="3.108315"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.316298"
                        y3="-2.655797"
                        z3="2.172797"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.544744"
                        y3="-1.198655"
                        z3="3.136586"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.796261"
                        y3="0.163806"
                        z3="2.328403"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.356186"
                        y3="0.976311"
                        z3="2.423036"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.425543"
                        y3="1.032785"
                        z3="0.928163"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.141176"
                        y3="-1.603297"
                        z3="0.934808"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.864327"
                        y3="-2.748468"
                        z3="-0.102406"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.313823"
                        y3="-3.785226"
                        z3="-1.420185"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.097948"
                        y3="-2.26186"
                        z3="-1.782294"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.416927"
                        y3="-1.510292"
                        z3="-2.382385"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.996653"
                        y3="-1.509551"
                        z3="-3.160054"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.207444"
                        y3="-3.030024"
                        z3="-2.80175"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.974136"
                        y3="-1.153244"
                        z3="-2.545491"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.5016"
                        y3="-2.797296"
                        z3="-2.171885"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.915983"
                        y3="0.742551"
                        z3="-1.346065"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.865216"
                        y3="-3.251867"
                        z3="-0.136185"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.628967"
                        y3="-2.379876"
                        z3="1.351915"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.031442"
                        y3="0.060561"
                        z3="1.506645"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.915533"
                        y3="4.240576"
                        z3="-0.756394"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.454937"
                        y3="1.523289"
                        z3="1.458201"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.220051"
                        y3="6.013292"
                        z3="-0.454991"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.228535"
                        y3="3.283419"
                        z3="1.74499"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.134326"
                        y3="5.539649"
                        z3="0.794057"/>
               </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 a21" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2270.47280454</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3388.31996324</scalar>
                  <scalar dataType="xsd:double"
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                  <scalar dataType="xsd:double"
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                  <scalar dataType="xsd:double"
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                     <scalar dataType="xsd:double" dictRef="cc:betae">93.999946407327</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">187.999892814654</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.231209190197</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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17.2045 17.3054 17.4598 17.5126 17.5506 17.6426 17.8432 18.0444 18.2215 18.3083 18.5695 18.6925 18.7464 18.8267 18.9742 19.2064 19.3013 19.3541 19.5843 19.7174 19.8395 19.8877 19.9605 20.1565 20.2244 20.3829 20.5312 20.5888 20.7423 20.9720 21.0857 21.1812 21.2498 21.3262 21.4717 21.5928 21.6126 21.9587 22.0095 22.1570 22.2094 22.5171 22.5381 22.7932 22.9565 23.2058 23.3671 23.4924 23.6451 23.8126 23.8776 23.9866 24.1417 24.2497 24.3560 24.3747 24.5997 24.6384 24.8848 25.0072 25.0980 25.4486 25.4964 25.5834 25.7695 25.8923 26.0170 26.4114 26.4919 26.5608 26.5777 26.6883 26.7571 27.0810 27.1209 27.4091 27.5238 27.6501 27.7943 28.0568 28.1281 28.1936 28.3423 28.4986 28.6311 28.7547 28.8115 28.9637 29.0907 29.2473 29.3230 29.3973 29.5510 29.6108 29.6589 29.7688 29.8813 29.9384 30.0792 30.2658 30.4297 30.5328 30.5820 30.8111 30.8883 30.9640 31.2860 31.3531 31.4175 31.6226 31.7303 31.7547 31.9065 32.0140 32.0766 32.1770 32.2664 32.5349 32.7212 32.8164 32.9953 33.1779 33.2322 33.3524 33.3902 33.5969 33.7143 33.8910 33.9842 34.1521 34.2126 34.3537 34.5471 34.7372 34.8558 35.0147 35.2754 35.3909 35.5067 35.5778 35.7271 35.7638 35.9737 36.1384 36.2652 36.3067 36.5751 36.6547 36.7274 36.8018 36.9087 37.0455 37.2997 37.3960 37.6779 37.7631 37.9352 38.0379 38.1631 38.2271 38.3688 38.5149 38.6004 38.6486 38.7877 38.9231 39.0136 39.0293 39.1782 39.2504 39.3481 39.4786 39.6284 39.6721 39.8656 40.0375 40.1258 40.3518 40.5885 40.6436 40.7894 40.8678 41.0159 41.0950 41.4051 41.4775 41.5475 41.7801 41.8893 41.9411 42.0366 42.2382 42.2926 42.4197 42.4690 42.6086 42.8143 42.8450 42.9205 43.2043 43.3477 43.4743 43.6057 43.6827 43.8736 43.9898 44.0679 44.3126 44.3959 44.4390 44.4779 44.6029 44.7671 44.9245 45.0232 45.0802 45.2619 45.4321 45.5840 45.7129 45.7873 45.9020 45.9524 46.1366 46.3204 46.3423 46.3927 46.7114 46.8279 46.9084 47.0259 47.1997 47.3081 47.4300 47.7223 47.8315 47.9399 48.0597 48.3216 48.4482 48.5208 48.7153 48.8263 49.0171 49.1690 49.4384 49.7080 49.8857 49.9984 50.2188 50.3809 50.4580 50.7439 50.7885 51.0528 51.2854 51.5552 51.7490 51.9122 52.4321 52.4855 52.7158 52.9763 53.1267 53.2289 53.6621 53.8536 54.3257 54.4644 54.6711 54.9883 55.0123 55.2981 55.7054 55.8358 56.1794 56.2365 56.5580 56.5866 56.8140 57.1198 57.1998 57.4493 57.5756 57.7928 57.9431 58.4198 58.5556 58.7989 59.0629 59.3414 59.5715 59.6946 59.7997 60.0232 60.2615 60.6165 60.9289 61.1697 61.3295 61.7688 61.7972 62.0274 62.3664 62.4820 63.2147 63.3151 63.4446 63.7966 63.8711 64.0875 64.3844 64.6308 64.6991 65.1077 65.2950 65.6197 65.7906 66.1174 66.4241 66.5552 66.7507 66.8169 67.0212 67.5789 67.7652 68.0061 68.0613 68.1198 68.2185 68.6384 68.7993 69.2321 69.5843 69.7653 69.9951 70.2678 70.6267 70.7086 70.8149 70.9667 71.2488 71.5618 71.9745 72.1497 72.3957 72.6767 72.9812 73.2269 73.3130 73.6368 73.9912 74.1200 74.2595 74.4138 74.4460 74.5772 74.8297 75.1945 75.3962 75.4615 75.6093 75.8135 75.9922 76.1164 76.3132 76.4010 76.5595 76.7874 76.8730 77.1061 77.2591 77.5740 77.7513 77.9430 78.0364 78.1423 78.3029 78.5609 78.6908 78.7236 78.8610 78.9190 79.0611 79.2532 79.3633 79.4107 79.5089 79.5641 79.8113 79.8951 79.9382 80.0554 80.2146 80.4317 80.5114 80.7594 80.8959 81.0639 81.1416 81.2847 81.4729 81.5205 81.6336 81.7153 82.0088 82.0473 82.3180 82.4114 82.4462 82.5614 82.7871 82.8664 82.8867 83.0461 83.1705 83.4574 83.4731 83.5472 83.6150 83.7194 83.8118 84.0332 84.2717 84.4670 84.5403 84.5725 84.7297 84.7579 84.8475 85.0835 85.1467 85.2511 85.4168 85.5221 85.6804 85.7825 85.8621 85.9654 86.0880 86.1488 86.2509 86.2932 86.4402 86.4843 86.5450 86.7272 86.7745 87.1454 87.2172 87.2930 87.4035 87.5326 87.8007 87.9471 88.0715 88.2401 88.3549 88.4193 88.6514 88.7531 88.9292 89.0817 89.1405 89.2717 89.4177 89.4990 89.6148 89.7464 89.8776 90.0003 90.1007 90.1662 90.3494 90.4865 90.5297 90.6156 90.7970 91.1109 91.1983 91.2780 91.5558 91.7185 91.8940 91.9975 92.0693 92.1376 92.1962 92.5003 92.6001 92.6913 92.7805 92.9018 92.9503 93.0450 93.1394 93.2230 93.3111 93.4396 93.5598 93.6007 93.6515 93.8318 93.8442 94.1473 94.3899 94.4603 94.4644 94.7406 94.9188 95.0831 95.2248 95.2527 95.3862 95.5252 95.6228 95.7972 95.9463 96.0182 96.0284 96.2443 96.3961 96.5059 96.7710 96.8187 97.0285 97.0722 97.1937 97.3252 97.4175 97.4636 97.6269 97.8052 97.9170 97.9947 98.1348 98.2106 98.4145 98.6115 98.6761 98.9191 98.9772 99.0781 99.1401 99.3025 99.4018 99.5741 99.6483 99.7766 99.9431 100.0487 100.1561 100.4014 100.4483 100.7152 100.9040 101.0398 101.1200 101.2211 101.4186 101.6061 101.6157 102.0330 102.1077 102.4007 102.5072 102.6211 102.8332 103.0376 103.1998 103.3750 103.5247 103.5484 103.8574 104.0777 104.3441 104.3640 104.8603 104.9171 105.1059 105.2670 105.3248 105.5136 105.5330 105.5808 105.6601 105.8456 106.0748 106.0866 106.2614 106.5038 106.5660 106.5864 106.6933 106.8607 106.9313 107.0556 107.0892 107.2059 107.3526 107.4627 107.7348 108.0115 108.1693 108.4478 108.4683 108.5691 108.6547 108.9119 108.9563 109.0987 109.2336 109.3850 109.4991 109.6070 109.7564 109.9401 109.9662 110.1614 110.2816 110.4797 110.8226 110.9166 111.0221 111.1863 111.3712 111.5327 111.6537 111.7771 111.8452 111.9512 112.1867 112.3661 112.4300 112.6693 112.8666 113.1301 113.2888 113.3852 113.5360 113.7364 113.8428 114.0476 114.1642 114.4817 114.6050 114.6410 114.7820 114.8948 115.1430 115.2368 115.2549 115.4566 115.5661 115.9193 115.9859 116.1144 116.1554 116.2763 116.3353 116.4503 116.5765 116.7474 116.8048 117.1274 117.1396 117.2864 117.4620 117.5462 117.5945 117.7166 117.8020 117.9677 118.0613 118.1862 118.3202 118.4521 118.5499 118.7582 118.8353 118.9329 119.0241 119.3480 119.4614 119.4983 119.5472 119.7533 119.8549 120.1071 120.1353 120.2277 120.4167 120.5081 120.5603 120.7097 120.9100 121.1768 121.3173 121.7402 121.7933 121.9480 122.0954 122.3356 122.7739 122.9835 123.0430 123.3052 123.3787 123.4763 123.8801 124.0413 124.3135 124.9663 125.0720 125.1540 125.3070 125.6331 125.8999 126.0569 126.4001 126.5812 126.7450 126.9683 127.8337 128.0323 128.2669 128.4456 128.6497 128.8731 129.0968 129.1981 129.4063 129.6123 129.7899 129.8190 129.9450 130.2076 130.2853 130.3453 130.4526 130.5556 130.6842 130.9022 131.0810 131.2335 131.3234 131.5386 131.7144 131.8998 131.9706 132.0526 132.2596 132.9142 132.9694 133.1106 133.3602 133.5138 133.5602 133.9519 134.5294 134.7033 134.8846 134.9582 135.0905 135.2783 135.4658 135.6020 135.7780 135.9475 136.2852 136.5459 137.0131 137.3034 138.0376 138.1104 138.3909 138.6131 138.8527 138.9835 139.1471 139.4621 139.7009 140.0244 140.1350 140.5608 141.0364 141.2296 141.3870 141.5740 141.6303 142.1507 142.4669 143.1008 143.1532 143.5348 143.7067 144.2169 144.4478 144.5433 144.5578 144.6257 144.9711 145.0335 145.2574 145.3095 145.6352 145.8812 145.9749 146.1909 146.4163 146.5503 146.5796 146.7607 146.9803 147.5086 147.8345 147.8664 148.0876 148.2888 148.2919 148.4040 148.6590 148.8722 149.1937 149.2939 149.5337 149.7452 149.7898 149.9580 150.0185 150.2643 150.4602 150.6092 150.9845 151.3745 151.5092 151.5704 151.7590 152.5729 152.7534 152.8195 153.0850 153.1795 153.7018 153.9795 154.3428 154.5227 154.8468 155.1013 155.2465 155.9167 156.1726 156.4385 156.5340 156.8440 157.1577 157.3744 157.5073 157.6059 157.7789 158.1317 159.0345 159.1494 159.3502 159.7426 159.8104 160.3849 160.4456 160.7515 161.2671 161.7110 162.1480 163.0505 163.8561 164.4996 164.6180 166.0134 167.2705 169.1340 170.4932 171.5241 172.3426 173.3916 173.5328 174.6952 176.3588 178.0145 179.3944 180.0261 181.0736 182.5115 185.4808 186.2948 186.9770 187.7622 189.8816 189.9838 192.3918 192.8309 194.2673 195.9055 196.8002 199.4852 202.2593 205.0671 206.7535 206.8959 618.3026 620.3170 621.2141 625.8092 631.1451 631.7291 632.3014 634.2022 634.5241 635.5641 635.7242 636.9987 637.1201 639.1590 639.7384 642.6258 643.4745 644.8897 648.2934 650.6165 651.4922 657.5087 658.4658 1202.0044 1210.4271 1215.3124</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="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">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 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="52">-0.261048 -0.398300 -0.301903 0.154751 -0.032013 -0.111422 -0.278206 -0.294813 -0.234368 0.359751 -0.002724 -0.211056 -0.227649 0.040161 -0.012577 -0.126039 -0.179322 0.206250 -0.095324 -0.198699 0.249192 -0.219182 -0.142994 -0.086856 -0.112128 -0.156080 0.107441 0.083729 0.092433 0.084841 0.091150 0.091125 0.089023 0.098957 0.093196 0.078265 0.084499 0.086880 0.081498 0.090788 0.085613 0.109838 0.108243 0.135707 0.109890 0.124364 0.125914 0.122367 0.123566 0.122642 0.128992 0.121635</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">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 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="52">8.2610 8.3983 8.3019 5.8452 6.0320 6.1114 6.2782 6.2948 6.2344 5.6402 6.0027 6.2111 6.2276 5.9598 6.0126 6.1260 6.1793 5.7937 6.0953 6.1987 5.7508 6.2192 6.1430 6.0869 6.1121 6.1561 0.8926 0.9163 0.9076 0.9152 0.9089 0.9089 0.9110 0.9010 0.9068 0.9217 0.9155 0.9131 0.9185 0.9092 0.9144 0.8902 0.8918 0.8643 0.8901 0.8756 0.8741 0.8776 0.8764 0.8774 0.8710 0.8784</array>
                     <array dataType="xsd:double" dictRef="o:za" size="52">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 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="52">-0.2610 -0.3983 -0.3019 0.1548 -0.0320 -0.1114 -0.2782 -0.2948 -0.2344 0.3598 -0.0027 -0.2111 -0.2276 0.0402 -0.0126 -0.1260 -0.1793 0.2063 -0.0953 -0.1987 0.2492 -0.2192 -0.1430 -0.0869 -0.1121 -0.1561 0.1074 0.0837 0.0924 0.0848 0.0911 0.0911 0.0890 0.0990 0.0932 0.0783 0.0845 0.0869 0.0815 0.0908 0.0856 0.1098 0.1082 0.1357 0.1099 0.1244 0.1259 0.1224 0.1236 0.1226 0.1290 0.1216</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">2.1288 2.0964 2.1077 3.7227 3.8330 3.8347 3.9104 3.9035 3.8930 4.1813 3.7342 3.9416 3.9442 3.8699 3.6783 3.8873 4.0154 3.8627 3.9380 4.0484 3.8430 4.0352 3.9238 3.9414 3.9468 3.9911 1.0248 1.0331 1.0065 1.0049 1.0007 0.9964 1.0034 1.0143 1.0094 1.0099 0.9990 0.9986 1.0182 1.0013 1.0008 1.0111 0.9943 1.0229 1.0115 0.9994 1.0119 1.0149 1.0041 0.9986 0.9965 1.0018</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">2.1288 2.0964 2.1077 3.7227 3.8330 3.8347 3.9104 3.9035 3.8930 4.1813 3.7342 3.9416 3.9442 3.8699 3.6783 3.8873 4.0154 3.8627 3.9380 4.0484 3.8430 4.0352 3.9238 3.9414 3.9468 3.9911 1.0248 1.0331 1.0065 1.0049 1.0007 0.9964 1.0034 1.0143 1.0094 1.0099 0.9990 0.9986 1.0182 1.0013 1.0008 1.0111 0.9943 1.0229 1.0115 0.9994 1.0119 1.0149 1.0041 0.9986 0.9965 1.0018</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="52">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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="54">1.1672 0.8839 1.9311 0.9498 0.9731 0.9594 0.8656 0.9241 0.9449 0.9046 0.9579 1.0027 1.0132 1.0225 0.9919 0.9949 0.9977 0.9948 0.9878 0.9876 1.8637 0.9972 0.9634 0.9621 0.9979 0.9840 0.9837 0.9997 0.9853 0.9854 0.9192 1.0215 0.9915 1.3572 1.4059 1.3912 0.9559 1.4643 0.9757 1.4421 1.4267 0.9770 0.9720 1.4089 1.3826 1.4548 0.9713 1.4186 0.9547 1.4258 0.9763 1.4512 0.9648 0.9789</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="54">0 9 0 13 1 9 2 17 2 20 3 4 3 5 3 6 3 7 4 5 4 8 4 26 5 9 5 27 6 28 6 29 6 30 7 31 7 32 7 33 8 10 8 34 10 11 10 12 11 35 11 36 11 37 12 38 12 39 12 40 13 14 13 41 13 42 14 15 14 16 15 17 15 43 16 18 16 44 17 19 18 19 18 45 19 46 20 21 20 22 21 23 21 47 22 24 22 48 23 25 23 49 24 25 24 50 25 51</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.025844320</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1117.873003023147</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-30.15698 29.66674 -0.49024 -10.52855 9.77100 -0.75755 2.89076 -2.74056 0.15019</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.91475</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.32511</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
