<?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="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O N 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="49">1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.204922"
                        y3="1.52022"
                        z3="-1.429097"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.309697"
                        y3="2.178357"
                        z3="0.698121"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.553018"
                        y3="-2.451598"
                        z3="0.255541"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.431029"
                        y3="4.504112"
                        z3="-1.149964"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.364285"
                        y3="1.54261"
                        z3="0.537208"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.777838"
                        y3="0.179443"
                        z3="0.737948"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.201203"
                        y3="1.098373"
                        z3="-0.337655"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.186311"
                        y3="2.623707"
                        z3="1.580354"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.691986"
                        y3="1.697561"
                        z3="-0.175279"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.501842"
                        y3="-1.048885"
                        z3="0.231496"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.968388"
                        y3="-0.142142"
                        z3="1.973707"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.845504"
                        y3="1.662247"
                        z3="-0.240638"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.147183"
                        y3="1.924739"
                        z3="-1.471395"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.058612"
                        y3="1.085747"
                        z3="-0.597097"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.285697"
                        y3="3.368632"
                        z3="-1.242672"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.831251"
                        y3="-0.287327"
                        z3="-0.554583"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.135598"
                        y3="1.638581"
                        z3="0.072985"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.692879"
                        y3="-1.101304"
                        z3="0.165371"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.995296"
                        y3="0.808584"
                        z3="0.780653"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.784775"
                        y3="-0.554749"
                        z3="0.832072"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.384554"
                        y3="-3.03643"
                        z3="-0.153054"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.23927"
                        y3="-3.451731"
                        z3="-1.468126"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.373932"
                        y3="-3.245753"
                        z3="0.772957"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.065935"
                        y3="-4.082174"
                        z3="-1.855892"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.791772"
                        y3="-3.884288"
                        z3="0.376874"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.95177"
                        y3="-4.298024"
                        z3="-0.937928"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.468969"
                        y3="0.822035"
                        z3="-1.351725"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.203049"
                        y3="3.607731"
                        z3="1.109804"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.265211"
                        y3="2.557276"
                        z3="2.147616"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.019716"
                        y3="2.583911"
                        z3="2.284303"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.81528"
                        y3="1.02416"
                        z3="-1.021169"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.793656"
                        y3="2.714362"
                        z3="-0.557716"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.520624"
                        y3="1.520718"
                        z3="0.513073"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.043552"
                        y3="-0.883396"
                        z3="-0.697464"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.220723"
                        y3="-1.401469"
                        z3="0.974138"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.788335"
                        y3="-1.854408"
                        z3="0.049872"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.389496"
                        y3="0.688773"
                        z3="2.36305"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.267075"
                        y3="-0.949807"
                        z3="1.756155"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.634105"
                        y3="-0.487191"
                        z3="2.767253"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.432678"
                        y3="1.760923"
                        z3="-2.515253"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.985594"
                        y3="-0.714561"
                        z3="-1.078236"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.307597"
                        y3="2.706245"
                        z3="0.060591"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.836744"
                        y3="1.237381"
                        z3="1.307982"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.450232"
                        y3="-1.202266"
                        z3="1.387354"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.041102"
                        y3="-3.286657"
                        z3="-2.176243"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.510239"
                        y3="-2.923436"
                        z3="1.797295"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.051191"
                        y3="-4.407298"
                        z3="-2.881068"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.57715"
                        y3="-4.05842"
                        z3="1.100842"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.862391"
                        y3="-4.795363"
                        z3="-1.243468"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C22H23NO3">
                  <atomArray count="22 23 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.2049,1.5202,-1.4291;.3097,2.1784,.6981;-2.553,-2.4516,.2555;-1.431,4.5041,-1.15;3.3643,1.5426,.5372;2.7778,.1794,.7379;2.2012,1.0984,-.3377;3.1863,2.6237,1.5804;4.692,1.6976,-.1753;3.5018,-1.0489,.2315;1.9684,-.1421,1.9737;.8455,1.6622,-.2406;-1.1472,1.9247,-1.4714;-2.0586,1.0857,-.5971;-1.2857,3.3686,-1.2427;-1.8313,-.2873,-.5546;-3.1356,1.6386,.073;-2.6929,-1.1013,.1654;-3.9953,.8086,.7807;-3.7848,-.5547,.8321;-1.3846,-3.0364,-.1531;-1.2393,-3.4517,-1.4681;-.3739,-3.2458,.773;-.0659,-4.0822,-1.8559;.7918,-3.8843,.3769;.9518,-4.298,-.9379;2.469,.822,-1.3517;3.203,3.6077,1.1098;2.2652,2.5573,2.1476;4.0197,2.5839,2.2843;4.8153,1.0242,-1.0212;4.7937,2.7144,-.5577;5.5206,1.5207,.5131;4.0436,-.8834,-.6975;4.2207,-1.4015,.9741;2.7883,-1.8544,.0499;1.3895,.6888,2.363;1.2671,-.9498,1.7562;2.6341,-.4872,2.7673;-1.4327,1.7609,-2.5153;-.9856,-.7146,-1.0782;-3.3076,2.7062,.0606;-4.8367,1.2374,1.308;-4.4502,-1.2023,1.3874;-2.0411,-3.2867,-2.1762;-.5102,-2.9234,1.7973;.0512,-4.4073,-2.8811;1.5772,-4.0584,1.1008;1.8624,-4.7954,-1.2435;</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">1527</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">186</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1128</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2338.9876796056 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">6.502e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.770 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.973 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.874 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="0.20492221"
                                 y3="1.52022002"
                                 z3="-1.42909674">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.30969725"
                                 y3="2.17835687"
                                 z3="0.69812144">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.55301781"
                                 y3="-2.451598"
                                 z3="0.25554133">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.43102912"
                                 y3="4.50411195"
                                 z3="-1.14996406">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.36428548"
                                 y3="1.54260975"
                                 z3="0.53720812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.77783845"
                                 y3="0.17944341"
                                 z3="0.73794781">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.20120344"
                                 y3="1.09837287"
                                 z3="-0.33765456">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.18631108"
                                 y3="2.6237066"
                                 z3="1.58035384">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.69198558"
                                 y3="1.69756107"
                                 z3="-0.17527894">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.50184185"
                                 y3="-1.04888481"
                                 z3="0.23149566">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.96838764"
                                 y3="-0.14214212"
                                 z3="1.97370744">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.84550398"
                                 y3="1.66224729"
                                 z3="-0.24063757">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.14718316"
                                 y3="1.92473906"
                                 z3="-1.47139522">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.05861182"
                                 y3="1.08574709"
                                 z3="-0.59709697">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.2856969"
                                 y3="3.36863201"
                                 z3="-1.2426718">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.83125113"
                                 y3="-0.28732707"
                                 z3="-0.5545834">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.13559824"
                                 y3="1.63858127"
                                 z3="0.0729854">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.69287926"
                                 y3="-1.10130384"
                                 z3="0.16537121">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.99529632"
                                 y3="0.80858403"
                                 z3="0.78065328">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.78477493"
                                 y3="-0.55474861"
                                 z3="0.83207212">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.3845542"
                                 y3="-3.03642951"
                                 z3="-0.15305389">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.23926955"
                                 y3="-3.45173061"
                                 z3="-1.46812627">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.3739324"
                                 y3="-3.24575305"
                                 z3="0.77295715">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.0659355"
                                 y3="-4.08217364"
                                 z3="-1.85589151">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.79177177"
                                 y3="-3.88428803"
                                 z3="0.37687367">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.95177005"
                                 y3="-4.29802434"
                                 z3="-0.93792763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.46896856"
                                 y3="0.82203518"
                                 z3="-1.35172452">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.20304869"
                                 y3="3.60773066"
                                 z3="1.10980374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.26521068"
                                 y3="2.55727621"
                                 z3="2.14761593">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.01971619"
                                 y3="2.58391133"
                                 z3="2.28430314">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.81527966"
                                 y3="1.02415987"
                                 z3="-1.02116898">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.79365591"
                                 y3="2.71436228"
                                 z3="-0.55771558">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.52062424"
                                 y3="1.52071821"
                                 z3="0.5130729">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.04355223"
                                 y3="-0.88339568"
                                 z3="-0.69746355">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.22072348"
                                 y3="-1.40146943"
                                 z3="0.97413785">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.78833529"
                                 y3="-1.85440759"
                                 z3="0.04987217">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.38949596"
                                 y3="0.68877314"
                                 z3="2.36304988">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.2670748"
                                 y3="-0.94980742"
                                 z3="1.75615462">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.63410493"
                                 y3="-0.48719058"
                                 z3="2.76725252">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.43267818"
                                 y3="1.76092322"
                                 z3="-2.5152534">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.9855938"
                                 y3="-0.71456079"
                                 z3="-1.07823598">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.30759706"
                                 y3="2.70624491"
                                 z3="0.06059142">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.83674379"
                                 y3="1.23738144"
                                 z3="1.30798177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.45023242"
                                 y3="-1.20226575"
                                 z3="1.38735438">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.041102"
                                 y3="-3.2866573"
                                 z3="-2.17624306">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.51023935"
                                 y3="-2.92343594"
                                 z3="1.79729528">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.05119085"
                                 y3="-4.40729755"
                                 z3="-2.88106804">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.57714956"
                                 y3="-4.0584204"
                                 z3="1.10084188">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.86239094"
                                 y3="-4.79536322"
                                 z3="-1.24346763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                        </bondArray>
                        <formula concise="C22H23NO3">
                           <atomArray count="22 23 1 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.24029999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.2049,1.5202,-1.4291;.3097,2.1784,.6981;-2.553,-2.4516,.2555;-1.431,4.5041,-1.15;3.3643,1.5426,.5372;2.7778,.1794,.7379;2.2012,1.0984,-.3377;3.1863,2.6237,1.5804;4.692,1.6976,-.1753;3.5018,-1.0489,.2315;1.9684,-.1421,1.9737;.8455,1.6622,-.2406;-1.1472,1.9247,-1.4714;-2.0586,1.0857,-.5971;-1.2857,3.3686,-1.2427;-1.8313,-.2873,-.5546;-3.1356,1.6386,.073;-2.6929,-1.1013,.1654;-3.9953,.8086,.7807;-3.7848,-.5547,.8321;-1.3846,-3.0364,-.1531;-1.2393,-3.4517,-1.4681;-.3739,-3.2458,.773;-.0659,-4.0822,-1.8559;.7918,-3.8843,.3769;.9518,-4.298,-.9379;2.469,.822,-1.3517;3.203,3.6077,1.1098;2.2652,2.5573,2.1476;4.0197,2.5839,2.2843;4.8153,1.0242,-1.0212;4.7937,2.7144,-.5577;5.5206,1.5207,.5131;4.0436,-.8834,-.6975;4.2207,-1.4015,.9741;2.7883,-1.8544,.0499;1.3895,.6888,2.363;1.2671,-.9498,1.7562;2.6341,-.4872,2.7673;-1.4327,1.7609,-2.5153;-.9856,-.7146,-1.0782;-3.3076,2.7062,.0606;-4.8367,1.2374,1.308;-4.4502,-1.2023,1.3874;-2.0411,-3.2867,-2.1762;-.5102,-2.9234,1.7973;.0512,-4.4073,-2.8811;1.5771,-4.0584,1.1008;1.8624,-4.7954,-1.2435;</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="0.204922"
                        y3="1.52022"
                        z3="-1.429097"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.309697"
                        y3="2.178357"
                        z3="0.698121"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.553018"
                        y3="-2.451598"
                        z3="0.255541"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.431029"
                        y3="4.504112"
                        z3="-1.149964"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.364285"
                        y3="1.54261"
                        z3="0.537208"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.777838"
                        y3="0.179443"
                        z3="0.737948"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.201203"
                        y3="1.098373"
                        z3="-0.337655"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.186311"
                        y3="2.623707"
                        z3="1.580354"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.691986"
                        y3="1.697561"
                        z3="-0.175279"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.501842"
                        y3="-1.048885"
                        z3="0.231496"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.968388"
                        y3="-0.142142"
                        z3="1.973707"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.845504"
                        y3="1.662247"
                        z3="-0.240638"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.147183"
                        y3="1.924739"
                        z3="-1.471395"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.058612"
                        y3="1.085747"
                        z3="-0.597097"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.285697"
                        y3="3.368632"
                        z3="-1.242672"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.831251"
                        y3="-0.287327"
                        z3="-0.554583"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.135598"
                        y3="1.638581"
                        z3="0.072985"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.692879"
                        y3="-1.101304"
                        z3="0.165371"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.995296"
                        y3="0.808584"
                        z3="0.780653"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.784775"
                        y3="-0.554749"
                        z3="0.832072"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.384554"
                        y3="-3.03643"
                        z3="-0.153054"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.23927"
                        y3="-3.451731"
                        z3="-1.468126"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.373932"
                        y3="-3.245753"
                        z3="0.772957"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.065935"
                        y3="-4.082174"
                        z3="-1.855892"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.791772"
                        y3="-3.884288"
                        z3="0.376874"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.95177"
                        y3="-4.298024"
                        z3="-0.937928"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.468969"
                        y3="0.822035"
                        z3="-1.351725"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.203049"
                        y3="3.607731"
                        z3="1.109804"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.265211"
                        y3="2.557276"
                        z3="2.147616"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.019716"
                        y3="2.583911"
                        z3="2.284303"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.81528"
                        y3="1.02416"
                        z3="-1.021169"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.793656"
                        y3="2.714362"
                        z3="-0.557716"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.520624"
                        y3="1.520718"
                        z3="0.513073"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.043552"
                        y3="-0.883396"
                        z3="-0.697464"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.220723"
                        y3="-1.401469"
                        z3="0.974138"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.788335"
                        y3="-1.854408"
                        z3="0.049872"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.389496"
                        y3="0.688773"
                        z3="2.36305"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.267075"
                        y3="-0.949807"
                        z3="1.756155"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.634105"
                        y3="-0.487191"
                        z3="2.767253"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.432678"
                        y3="1.760923"
                        z3="-2.515253"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.985594"
                        y3="-0.714561"
                        z3="-1.078236"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.307597"
                        y3="2.706245"
                        z3="0.060591"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.836744"
                        y3="1.237381"
                        z3="1.307982"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.450232"
                        y3="-1.202266"
                        z3="1.387354"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.041102"
                        y3="-3.286657"
                        z3="-2.176243"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.510239"
                        y3="-2.923436"
                        z3="1.797295"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.051191"
                        y3="-4.407298"
                        z3="-2.881068"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.57715"
                        y3="-4.05842"
                        z3="1.100842"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.862391"
                        y3="-4.795363"
                        z3="-1.243468"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C22H23NO3">
                  <atomArray count="22 23 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.2049,1.5202,-1.4291;.3097,2.1784,.6981;-2.553,-2.4516,.2555;-1.431,4.5041,-1.15;3.3643,1.5426,.5372;2.7778,.1794,.7379;2.2012,1.0984,-.3377;3.1863,2.6237,1.5804;4.692,1.6976,-.1753;3.5018,-1.0489,.2315;1.9684,-.1421,1.9737;.8455,1.6622,-.2406;-1.1472,1.9247,-1.4714;-2.0586,1.0857,-.5971;-1.2857,3.3686,-1.2427;-1.8313,-.2873,-.5546;-3.1356,1.6386,.073;-2.6929,-1.1013,.1654;-3.9953,.8086,.7807;-3.7848,-.5547,.8321;-1.3846,-3.0364,-.1531;-1.2393,-3.4517,-1.4681;-.3739,-3.2458,.773;-.0659,-4.0822,-1.8559;.7918,-3.8843,.3769;.9518,-4.298,-.9379;2.469,.822,-1.3517;3.203,3.6077,1.1098;2.2652,2.5573,2.1476;4.0197,2.5839,2.2843;4.8153,1.0242,-1.0212;4.7937,2.7144,-.5577;5.5206,1.5207,.5131;4.0436,-.8834,-.6975;4.2207,-1.4015,.9741;2.7883,-1.8544,.0499;1.3895,.6888,2.363;1.2671,-.9498,1.7562;2.6341,-.4872,2.7673;-1.4327,1.7609,-2.5153;-.9856,-.7146,-1.0782;-3.3076,2.7062,.0606;-4.8367,1.2374,1.308;-4.4502,-1.2023,1.3874;-2.0411,-3.2867,-2.1762;-.5102,-2.9234,1.7973;.0512,-4.4073,-2.8811;1.5772,-4.0584,1.1008;1.8624,-4.7954,-1.2435;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1132.67113594</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2338.98767961</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3471.65881555</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6186.59795903</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2714.93914348</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2260.40119945</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1127.73006351</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00438143</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">92.999831255193</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">92.999831255193</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">185.999662510387</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.671677772653</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1128">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1128">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1128"
                            units="nonsi:electronvolt">-525.0470 -524.6858 -523.1310 -392.4914 -283.4374 -282.8735 -281.8110 -281.7247 -280.7483 -280.5921 -280.5119 -280.4541 -280.2314 -280.2299 -280.1623 -280.1476 -280.1413 -280.1061 -280.0397 -279.9936 -279.8698 -279.8219 -279.5610 -279.5437 -279.3818 -279.2674 -33.9953 -33.1138 -31.3614 -28.0088 -27.6387 -27.2522 -26.9153 -25.3046 -24.2686 -24.0754 -23.9645 -23.7169 -23.2713 -22.6933 -22.4094 -21.5994 -21.0521 -20.5738 -20.1778 -19.8492 -19.4108 -18.8375 -18.3680 -17.2020 -17.1210 -17.0574 -16.6465 -16.4582 -16.2560 -16.1742 -16.0451 -15.7915 -15.5696 -15.2492 -15.1523 -15.0537 -14.7320 -14.6873 -14.3305 -14.2452 -14.0195 -13.7997 -13.5774 -13.5277 -13.4605 -13.1886 -13.1178 -13.0213 -12.9408 -12.8215 -12.7668 -12.7628 -12.7026 -12.6035 -12.3389 -12.0160 -11.8580 -11.6910 -11.5842 -11.4577 -10.4202 -10.1809 -10.0932 -9.7711 -9.5154 -9.4340 -8.7797 0.9867 1.3374 1.4739 1.7873 2.0328 2.5794 2.7689 3.0728 3.2527 3.6754 3.7041 3.7728 3.8836 3.9568 4.0646 4.3884 4.4676 4.6406 4.7141 4.8246 4.8639 4.9688 5.0789 5.3314 5.4242 5.4582 5.6777 5.8274 5.8473 5.9012 6.1159 6.1564 6.2525 6.3191 6.4447 6.5039 6.7376 6.8683 6.9738 7.0249 7.1952 7.2325 7.2946 7.3585 7.5401 7.5855 7.6719 7.8375 8.0206 8.0844 8.1473 8.2290 8.3711 8.4078 8.6256 8.7054 8.7325 8.8042 9.0603 9.0948 9.2101 9.3502 9.3702 9.5289 9.6238 9.8938 10.0350 10.1441 10.2525 10.4292 10.5138 10.6333 10.7334 10.8787 10.9222 11.2046 11.2587 11.3182 11.4440 11.6183 11.6680 11.6931 11.7985 11.8942 12.0981 12.1613 12.2258 12.3336 12.3497 12.4193 12.4991 12.5841 12.7223 12.8366 13.0181 13.0535 13.1484 13.3064 13.3964 13.4816 13.5790 13.6664 13.7111 13.8908 13.9944 14.0425 14.0995 14.2033 14.2269 14.2797 14.3812 14.4840 14.5495 14.6318 14.7415 14.8300 14.9158 15.0188 15.0901 15.1032 15.2129 15.3040 15.4152 15.5240 15.5859 15.8173 15.8665 16.0864 16.1016 16.1677 16.2679 16.3279 16.3527 16.4832 16.6231 16.7250 16.9091 16.9626 17.1489 17.3189 17.3712 17.4404 17.5212 17.6760 17.9088 18.1292 18.2325 18.3931 18.5362 18.7925 18.9879 19.0637 19.1275 19.5257 19.5799 19.6055 19.8205 20.0116 20.1129 20.2234 20.3116 20.4914 20.5985 20.7516 20.9160 21.0407 21.1456 21.2124 21.4013 21.5179 21.6176 21.7454 21.9003 21.9592 22.0501 22.2050 22.2806 22.6524 22.8009 22.8276 22.9827 23.0287 23.2719 23.4102 23.4581 23.6001 23.7025 23.8702 24.0214 24.0772 24.3244 24.5043 24.5957 24.6367 24.8383 24.9374 24.9936 25.2544 25.3189 25.4852 25.5912 25.6737 25.8687 26.0344 26.2223 26.3036 26.5375 26.7296 26.9961 27.1559 27.2476 27.2937 27.6576 27.6960 27.8260 28.0165 28.1026 28.2154 28.3062 28.5131 28.6612 28.8030 28.9987 29.0473 29.1923 29.3175 29.3983 29.5924 29.7642 29.7736 29.8521 30.0070 30.1216 30.3429 30.4180 30.5261 30.6309 31.0176 31.0866 31.2679 31.3664 31.4232 31.5872 31.7366 31.8823 32.1231 32.2398 32.3738 32.5132 32.5960 32.7882 32.8995 32.9699 33.1417 33.1824 33.3221 33.5874 33.7084 33.8083 33.9687 34.0151 34.1680 34.2963 34.5632 34.7399 34.8020 34.9594 35.0914 35.2057 35.3163 35.4733 35.6808 35.8184 36.0397 36.0710 36.3249 36.4191 36.5674 36.6429 36.7089 36.8018 36.9949 37.1294 37.1964 37.3833 37.4497 37.5451 37.7641 37.8616 38.0199 38.1674 38.2202 38.2420 38.3312 38.3903 38.5051 38.7146 38.8855 38.9536 39.1061 39.1726 39.2598 39.4295 39.4907 39.5033 39.7225 39.8387 39.9455 40.1186 40.4915 40.5483 40.7556 40.7983 40.9678 41.0521 41.2067 41.3729 41.5904 41.6732 41.9774 42.0880 42.2224 42.3036 42.4089 42.6597 42.7351 42.9095 43.1310 43.1514 43.3968 43.5579 43.6221 43.6762 43.9010 44.1071 44.1783 44.2587 44.5376 44.6360 44.7367 44.8282 44.9983 45.1087 45.1977 45.3553 45.4161 45.6091 45.7784 46.0495 46.0915 46.2293 46.4492 46.5699 46.5874 46.6606 46.8831 46.9792 47.0985 47.3167 47.4591 47.5194 47.7878 47.8350 48.1067 48.2126 48.5444 48.6898 48.9563 48.9692 48.9757 49.1625 49.3943 49.8500 49.8604 50.0139 50.0859 50.2771 50.4812 50.8155 50.9006 51.0143 51.4043 51.4606 51.5262 51.8270 52.1341 52.3211 52.4739 52.7903 52.9293 53.1330 53.4460 53.5160 53.7751 53.8692 54.0963 54.5039 54.7508 55.0858 55.4151 55.5009 55.7908 55.9197 56.3172 56.4564 56.5332 56.6121 56.9458 57.2214 57.4171 57.6464 57.7792 58.1661 58.2944 58.4702 58.7088 59.0003 59.4292 59.6430 59.9014 60.2959 60.4492 60.6238 60.8150 60.9112 61.4146 61.9259 62.1386 62.2868 62.5993 62.9574 63.3011 63.4031 63.4381 63.9721 64.0278 64.3054 64.4498 64.8559 65.0964 65.1543 65.4767 65.6036 65.7367 65.7954 66.0218 66.4621 66.5260 66.5798 66.8093 67.0468 67.3710 67.4099 67.6918 67.9398 68.3601 68.4980 68.5569 69.1230 69.2544 69.5163 70.0018 70.2657 70.5446 71.0905 71.5056 71.6528 71.8227 72.0229 72.0727 72.2122 72.5376 72.6619 72.9947 73.1741 73.3236 73.5019 73.8755 74.0275 74.0958 74.5011 74.8172 74.9236 75.0083 75.1301 75.1995 75.3670 75.7614 75.9043 76.0670 76.2452 76.3928 76.5269 76.6344 76.7681 77.0902 77.1451 77.3268 77.4319 77.5240 77.6006 77.6934 77.9726 78.1363 78.3001 78.3314 78.5703 78.6675 78.7848 79.0362 79.2423 79.2794 79.4629 79.5449 79.6330 79.7853 79.8333 80.0655 80.2941 80.4125 80.4875 80.6502 80.9102 81.0849 81.2029 81.2528 81.3915 81.4993 81.7862 81.9331 82.0306 82.0986 82.2354 82.3054 82.3990 82.6647 82.7446 83.0018 83.2327 83.3239 83.5323 83.7618 83.7940 84.0323 84.1268 84.3151 84.4336 84.5360 84.6446 84.7304 84.8301 85.0903 85.2082 85.2734 85.3375 85.4611 85.5914 85.6401 85.8183 85.8933 86.0060 86.1417 86.2895 86.3902 86.4286 86.5413 86.6433 86.8690 86.9181 87.0587 87.1984 87.3131 87.4646 87.6585 87.8154 87.9490 88.0249 88.1157 88.2863 88.3910 88.5576 88.6465 88.7915 88.9334 89.0140 89.1505 89.3085 89.4076 89.4705 89.5393 89.7390 89.8849 90.1172 90.3081 90.4142 90.7042 90.8796 90.9072 91.0935 91.2227 91.4135 91.4807 91.5058 91.7637 91.9598 92.0035 92.2232 92.3101 92.3810 92.4855 92.5785 92.7202 92.8201 92.9411 93.0020 93.0695 93.2886 93.4150 93.4841 93.5161 93.6981 93.8569 93.9660 94.0670 94.1344 94.3111 94.4608 94.5952 94.6674 94.7387 94.9888 95.1040 95.3141 95.3355 95.4535 95.5963 95.8002 96.0146 96.2218 96.3116 96.4925 96.5819 96.7475 96.8517 96.9298 96.9993 97.1658 97.2699 97.3039 97.5920 97.6939 97.8991 97.9404 98.0857 98.1676 98.4484 98.5069 98.5965 98.7760 98.8147 99.0515 99.2047 99.2993 99.5203 99.6141 99.7042 99.8922 100.1420 100.3326 100.3730 100.5161 100.6256 100.8634 101.1532 101.2110 101.2531 101.5302 101.5838 102.0699 102.2350 102.3122 102.4342 102.6775 102.8423 103.1515 103.2639 103.4010 103.6622 103.9523 104.0022 104.2603 104.5088 104.5922 104.6891 104.9591 105.0436 105.0652 105.1644 105.2913 105.5243 105.6082 105.6916 105.9175 105.9756 106.1130 106.4338 106.5069 106.6596 106.6818 106.8175 106.9267 107.0090 107.1438 107.3915 107.5714 107.8098 107.9287 108.1394 108.2408 108.4619 108.5100 108.9201 109.0537 109.2246 109.4302 109.5682 109.8384 109.9142 110.1136 110.2457 110.3312 110.6998 110.7281 110.9239 110.9841 111.0705 111.3749 111.5452 111.6416 111.9422 112.0260 112.1677 112.3961 112.5068 112.6865 112.9158 113.0168 113.2027 113.4009 113.6545 113.7099 113.7586 113.9269 114.1066 114.2158 114.3240 114.5434 114.6728 114.8530 114.9107 115.0687 115.1891 115.5331 115.6152 115.7025 116.0744 116.2076 116.2284 116.3273 116.5932 116.6767 116.7287 116.9173 117.0598 117.1775 117.2896 117.4706 117.5405 117.6711 117.7278 118.0524 118.1100 118.2340 118.3844 118.5476 118.6791 118.7475 118.8428 118.9680 119.1162 119.2729 119.3604 119.5212 119.6507 119.7304 119.9585 120.0507 120.2961 120.4090 120.5319 120.6153 120.9821 121.0583 121.2357 121.3972 121.4498 121.6183 121.7330 121.9624 122.3656 122.4675 122.6204 122.9436 123.1109 123.5103 123.6488 124.0390 124.1633 124.6056 124.9032 124.9447 125.3274 125.4671 125.9678 126.2649 126.5760 126.7194 126.8858 127.0997 127.3721 127.6539 127.6927 128.1041 128.2117 128.3296 128.3780 128.5747 129.0075 129.1924 129.2613 129.3613 129.7337 129.8396 130.0074 130.2126 130.2804 130.6026 130.6478 130.7753 130.9311 131.0496 131.1686 131.5260 131.7830 131.8578 131.9713 132.1599 132.2032 132.4876 132.6522 133.0204 133.1320 133.3886 133.7126 134.1681 134.2995 134.8310 135.0028 135.0818 135.2688 135.3603 135.4734 135.7436 136.1244 136.2936 136.6852 136.8564 137.3183 137.5489 137.8353 138.1412 138.3381 138.5438 138.6744 138.9732 139.1607 139.2452 139.7300 140.0141 140.7574 141.0161 141.1882 141.5145 141.5541 141.7421 142.4647 142.8055 143.2739 143.5450 143.8453 144.0649 144.1820 144.3999 144.5685 144.7425 144.9492 145.1486 145.3684 145.4979 145.6522 145.8072 145.9988 146.1706 146.2343 146.3527 146.6107 146.9878 147.3699 147.6099 147.7659 148.0088 148.1391 148.3114 148.4999 148.7482 148.8927 149.1689 149.2351 149.3844 149.7644 149.9057 150.0232 150.5967 150.8865 151.0831 151.1125 151.4661 151.7321 152.3296 152.7685 153.3157 153.3704 153.7489 153.8416 154.0052 154.3423 154.5054 154.6567 155.2505 155.5345 155.8329 156.0205 156.3051 156.5284 156.6915 157.2103 157.4210 157.6771 157.7990 158.1507 158.9562 159.4451 159.4706 159.6069 159.8607 160.1035 160.3374 160.5605 161.1968 161.9144 162.0478 162.6400 162.9567 163.2097 163.7261 163.9670 164.7843 165.3899 165.8620 167.2809 169.7259 171.0167 171.5106 172.7009 173.5322 175.1194 175.9837 176.8336 177.7487 179.6907 180.7239 182.3752 183.6567 184.5505 186.4240 187.7399 188.6918 189.4510 189.5729 190.8015 192.7844 193.5817 197.3049 197.5398 200.3463 200.4388 205.1865 206.7157 208.5439 620.3364 621.5501 626.1945 626.3343 631.1441 632.4930 633.9340 633.9563 635.3415 635.4488 636.3364 636.8757 637.2625 637.9879 641.0951 643.7130 646.3889 648.1411 650.3140 653.2989 657.4118 658.3093 877.7398 1203.4366 1211.6904 1215.8182</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="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O N 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="49">-0.291200 -0.363551 -0.301046 -0.001937 0.080382 0.092861 -0.088394 -0.271445 -0.261316 -0.249019 -0.264446 0.317920 0.429069 -0.027043 -0.279975 -0.261567 -0.177435 0.273142 -0.066204 -0.211953 0.245385 -0.177467 -0.174012 -0.109362 -0.164405 -0.108008 0.071348 0.092511 0.103896 0.085655 0.076221 0.093284 0.093061 0.078208 0.091942 0.073899 0.110376 0.061597 0.092844 0.118820 0.124320 0.119956 0.126718 0.124497 0.128941 0.138726 0.130076 0.141886 0.132242</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O N 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="49">8.2912 8.3636 8.3010 7.0019 5.9196 5.9071 6.0884 6.2714 6.2613 6.2490 6.2644 5.6821 5.5709 6.0270 6.2800 6.2616 6.1774 5.7269 6.0662 6.2120 5.7546 6.1775 6.1740 6.1094 6.1644 6.1080 0.9287 0.9075 0.8961 0.9143 0.9238 0.9067 0.9069 0.9218 0.9081 0.9261 0.8896 0.9384 0.9072 0.8812 0.8757 0.8800 0.8733 0.8755 0.8711 0.8613 0.8699 0.8581 0.8678</array>
                     <array dataType="xsd:double" dictRef="o:za" size="49">8.0000 8.0000 8.0000 7.0000 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="49">-0.2912 -0.3636 -0.3010 -0.0019 0.0804 0.0929 -0.0884 -0.2714 -0.2613 -0.2490 -0.2644 0.3179 0.4291 -0.0270 -0.2800 -0.2616 -0.1774 0.2731 -0.0662 -0.2120 0.2454 -0.1775 -0.1740 -0.1094 -0.1644 -0.1080 0.0713 0.0925 0.1039 0.0857 0.0762 0.0933 0.0931 0.0782 0.0919 0.0739 0.1104 0.0616 0.0928 0.1188 0.1243 0.1200 0.1267 0.1245 0.1289 0.1387 0.1301 0.1419 0.1322</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1019 2.1250 2.1176 3.1157 3.7741 3.7189 3.9208 3.9216 3.9018 3.8996 3.9140 4.1505 3.9373 3.8370 4.0654 3.9661 4.0182 3.8331 3.9574 4.0470 3.8014 3.9976 3.9774 3.9352 3.8919 3.8996 1.0358 1.0033 1.0194 0.9986 1.0102 1.0057 1.0011 1.0146 1.0018 1.0219 1.0210 1.0193 1.0002 0.9840 1.0291 1.0263 1.0000 1.0145 1.0082 1.0026 0.9985 0.9943 0.9983</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1019 2.1250 2.1176 3.1157 3.7741 3.7189 3.9208 3.9216 3.9018 3.8996 3.9140 4.1505 3.9373 3.8370 4.0654 3.9661 4.0182 3.8331 3.9574 4.0470 3.8014 3.9976 3.9774 3.9352 3.8919 3.8996 1.0358 1.0033 1.0194 0.9986 1.0102 1.0057 1.0011 1.0146 1.0018 1.0219 1.0210 1.0193 1.0002 0.9840 1.0291 1.0263 1.0000 1.0145 1.0082 1.0026 0.9985 0.9943 0.9983</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="49">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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="52">1.0483 0.8817 1.9129 0.1225 1.0324 0.8933 3.0479 0.9619 0.9195 0.9521 0.9343 0.8486 0.9342 0.9438 1.0305 1.0386 0.9871 0.9949 0.9914 0.9927 0.9919 0.9960 0.9944 0.9974 0.9892 0.9969 0.9881 0.9957 0.9649 0.9513 0.9539 1.3636 1.4287 1.3898 0.9331 1.4343 0.9466 1.3789 1.4745 0.9761 0.9742 1.3955 1.4133 1.4219 0.9823 1.3922 0.9776 1.4297 0.9722 1.3989 0.9855 0.9779</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="52">0 11 0 12 1 11 1 12 2 17 2 20 3 14 4 5 4 6 4 7 4 8 5 6 5 9 5 10 6 11 6 26 7 27 7 28 7 29 8 30 8 31 8 32 9 33 9 34 9 35 10 36 10 37 10 38 12 13 12 14 12 39 13 15 13 16 15 17 15 40 16 18 16 41 17 19 18 19 18 42 19 43 20 21 20 22 21 23 21 44 22 24 22 45 23 25 23 46 24 25 24 47 25 48</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.027329817</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1132.698465758840</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">27.97506 -27.01671 0.95835 -4.54659 2.65950 -1.88709 7.51719 -7.86708 -0.34989</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.14522</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.45272</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
