<?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="-0.007188"
                        y3="1.977928"
                        z3="0.458724"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.04757"
                        y3="1.774361"
                        z3="-1.509338"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.488311"
                        y3="-2.351417"
                        z3="0.659282"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.018587"
                        y3="4.608034"
                        z3="0.79171"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.11474"
                        y3="0.111969"
                        z3="0.199641"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.655054"
                        y3="1.506606"
                        z3="0.220868"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.186168"
                        y3="1.274317"
                        z3="0.554034"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.952688"
                        y3="-0.633166"
                        z3="-1.105671"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.426551"
                        y3="-0.846136"
                        z3="1.329855"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.518804"
                        y3="1.966814"
                        z3="1.376623"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.059959"
                        y3="2.197261"
                        z3="-1.061887"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.074208"
                        y3="1.692362"
                        z3="-0.312581"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.213319"
                        y3="2.321343"
                        z3="-0.187148"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.258707"
                        y3="1.234967"
                        z3="-0.014134"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.658411"
                        y3="3.599874"
                        z3="0.375494"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.863696"
                        y3="-0.065239"
                        z3="0.259444"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.605023"
                        y3="1.531863"
                        z3="-0.188269"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.820751"
                        y3="-1.068832"
                        z3="0.347013"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.549025"
                        y3="0.523531"
                        z3="-0.08428"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.166015"
                        y3="-0.781796"
                        z3="0.176373"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.354589"
                        y3="-2.910554"
                        z3="0.143916"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.599773"
                        y3="-3.712108"
                        z3="0.987939"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.986545"
                        y3="-2.743998"
                        z3="-1.186121"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.525945"
                        y3="-4.354834"
                        z3="0.495523"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.145377"
                        y3="-3.386398"
                        z3="-1.662627"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.906904"
                        y3="-4.192516"
                        z3="-0.828208"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.942308"
                        y3="1.349989"
                        z3="1.607983"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.882819"
                        y3="-1.15499"
                        z3="-1.339674"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.169909"
                        y3="-1.388571"
                        z3="-1.013677"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.701808"
                        y3="-0.006648"
                        z3="-1.954764"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.440631"
                        y3="-0.374936"
                        z3="2.310586"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.679705"
                        y3="-1.641677"
                        z3="1.362386"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.400115"
                        y3="-1.315382"
                        z3="1.174397"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.5558"
                        y3="1.661036"
                        z3="1.224798"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.503684"
                        y3="3.055588"
                        z3="1.446134"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.19868"
                        y3="1.579848"
                        z3="2.341877"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.465992"
                        y3="1.926061"
                        z3="-1.927546"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.986072"
                        y3="3.279745"
                        z3="-0.945366"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.103145"
                        y3="1.963773"
                        z3="-1.283621"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.034877"
                        y3="2.476206"
                        z3="-1.257606"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.822766"
                        y3="-0.310149"
                        z3="0.420237"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.924369"
                        y3="2.546432"
                        z3="-0.389972"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.59748"
                        y3="0.757057"
                        z3="-0.210845"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.898446"
                        y3="-1.573839"
                        z3="0.257748"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.903724"
                        y3="-3.834811"
                        z3="2.019186"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.578843"
                        y3="-2.124732"
                        z3="-1.847436"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.10894"
                        y3="-4.984246"
                        z3="1.154881"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.428954"
                        y3="-3.257969"
                        z3="-2.698929"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.786557"
                        y3="-4.693484"
                        z3="-1.208755"/>
               </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 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" 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 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" 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 a23" order="S"/>
                  <bond atomRefs2="a21 a22" 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 a26" order="S"/>
                  <bond atomRefs2="a24 a47" 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:-.0072,1.9779,.4587;1.0476,1.7744,-1.5093;-2.4883,-2.3514,.6593;-2.0186,4.608,.7917;3.1147,.112,.1996;3.6551,1.5066,.2209;2.1862,1.2743,.554;2.9527,-.6332,-1.1057;3.4266,-.8461,1.3299;4.5188,1.9668,1.3766;4.06,2.1973,-1.0619;1.0742,1.6924,-.3126;-1.2133,2.3213,-.1871;-2.2587,1.235,-.0141;-1.6584,3.5999,.3755;-1.8637,-.0652,.2594;-3.605,1.5319,-.1883;-2.8208,-1.0688,.347;-4.549,.5235,-.0843;-4.166,-.7818,.1764;-1.3546,-2.9106,.1439;-.5998,-3.7121,.9879;-.9865,-2.744,-1.1861;.5259,-4.3548,.4955;.1454,-3.3864,-1.6626;.9069,-4.1925,-.8282;1.9423,1.35,1.608;3.8828,-1.155,-1.3397;2.1699,-1.3886,-1.0137;2.7018,-.0066,-1.9548;3.4406,-.3749,2.3106;2.6797,-1.6417,1.3624;4.4001,-1.3154,1.1744;5.5558,1.661,1.2248;4.5037,3.0556,1.4461;4.1987,1.5798,2.3419;3.466,1.9261,-1.9275;3.9861,3.2797,-.9454;5.1031,1.9638,-1.2836;-1.0349,2.4762,-1.2576;-.8228,-.3101,.4202;-3.9244,2.5464,-.39;-5.5975,.7571,-.2108;-4.8984,-1.5738,.2577;-.9037,-3.8348,2.0192;-1.5788,-2.1247,-1.8474;1.1089,-4.9842,1.1549;.429,-3.258,-2.6989;1.7866,-4.6935,-1.2088;</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">2303.6219264449 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">6.175e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.549 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.651 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.327 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="-0.0071876"
                                 y3="1.97792771"
                                 z3="0.45872448">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.04756964"
                                 y3="1.77436093"
                                 z3="-1.50933849">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.48831132"
                                 y3="-2.35141667"
                                 z3="0.65928214">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.01858736"
                                 y3="4.60803393"
                                 z3="0.79170999">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.11474026"
                                 y3="0.11196935"
                                 z3="0.1996409">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.65505445"
                                 y3="1.50660575"
                                 z3="0.22086753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.18616848"
                                 y3="1.2743168"
                                 z3="0.55403382">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.95268793"
                                 y3="-0.63316574"
                                 z3="-1.10567092">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.42655143"
                                 y3="-0.84613613"
                                 z3="1.32985513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.51880356"
                                 y3="1.96681433"
                                 z3="1.37662302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.05995877"
                                 y3="2.19726068"
                                 z3="-1.06188701">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.0742081"
                                 y3="1.6923616"
                                 z3="-0.3125809">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.21331926"
                                 y3="2.32134304"
                                 z3="-0.18714823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.25870681"
                                 y3="1.23496717"
                                 z3="-0.01413433">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.65841089"
                                 y3="3.59987442"
                                 z3="0.37549371">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.86369623"
                                 y3="-0.06523879"
                                 z3="0.25944426">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.60502316"
                                 y3="1.53186341"
                                 z3="-0.18826922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.82075133"
                                 y3="-1.06883208"
                                 z3="0.34701332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.54902505"
                                 y3="0.52353148"
                                 z3="-0.0842803">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.16601488"
                                 y3="-0.78179566"
                                 z3="0.17637326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.35458881"
                                 y3="-2.91055356"
                                 z3="0.14391572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.59977257"
                                 y3="-3.71210808"
                                 z3="0.98793866">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.9865449"
                                 y3="-2.74399784"
                                 z3="-1.18612056">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.52594473"
                                 y3="-4.35483414"
                                 z3="0.49552256">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.14537697"
                                 y3="-3.38639767"
                                 z3="-1.6626265">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.90690443"
                                 y3="-4.19251599"
                                 z3="-0.82820798">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.94230817"
                                 y3="1.34998927"
                                 z3="1.6079829">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.88281875"
                                 y3="-1.15499014"
                                 z3="-1.33967388">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.16990947"
                                 y3="-1.38857143"
                                 z3="-1.01367747">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.70180842"
                                 y3="-0.00664807"
                                 z3="-1.95476438">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.44063095"
                                 y3="-0.37493557"
                                 z3="2.31058581">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.6797046"
                                 y3="-1.64167662"
                                 z3="1.36238572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.4001154"
                                 y3="-1.31538213"
                                 z3="1.1743966">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.55580027"
                                 y3="1.66103603"
                                 z3="1.22479774">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.50368352"
                                 y3="3.05558779"
                                 z3="1.44613437">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.19868013"
                                 y3="1.5798479"
                                 z3="2.34187682">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.46599171"
                                 y3="1.92606113"
                                 z3="-1.92754562">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.98607213"
                                 y3="3.27974529"
                                 z3="-0.94536571">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.10314545"
                                 y3="1.9637727"
                                 z3="-1.28362093">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.03487719"
                                 y3="2.47620564"
                                 z3="-1.25760642">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.82276573"
                                 y3="-0.31014896"
                                 z3="0.42023662">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.92436896"
                                 y3="2.54643178"
                                 z3="-0.38997181">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.59748042"
                                 y3="0.75705746"
                                 z3="-0.2108453">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.89844556"
                                 y3="-1.57383887"
                                 z3="0.25774812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.90372351"
                                 y3="-3.83481075"
                                 z3="2.01918589">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.57884298"
                                 y3="-2.12473216"
                                 z3="-1.84743567">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.10893977"
                                 y3="-4.98424632"
                                 z3="1.15488086">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.4289545"
                                 y3="-3.25796901"
                                 z3="-2.69892944">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.78655743"
                                 y3="-4.69348389"
                                 z3="-1.20875546">
                              <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 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" 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 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a42" 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 a23" order="S"/>
                           <bond atomRefs2="a21 a22" 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 a26" order="S"/>
                           <bond atomRefs2="a24 a47" 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:-.0072,1.9779,.4587;1.0476,1.7744,-1.5093;-2.4883,-2.3514,.6593;-2.0186,4.608,.7917;3.1147,.112,.1996;3.6551,1.5066,.2209;2.1862,1.2743,.554;2.9527,-.6332,-1.1057;3.4266,-.8461,1.3299;4.5188,1.9668,1.3766;4.06,2.1973,-1.0619;1.0742,1.6924,-.3126;-1.2133,2.3213,-.1871;-2.2587,1.235,-.0141;-1.6584,3.5999,.3755;-1.8637,-.0652,.2594;-3.605,1.5319,-.1883;-2.8208,-1.0688,.347;-4.549,.5235,-.0843;-4.166,-.7818,.1764;-1.3546,-2.9106,.1439;-.5998,-3.7121,.9879;-.9865,-2.744,-1.1861;.5259,-4.3548,.4955;.1454,-3.3864,-1.6626;.9069,-4.1925,-.8282;1.9423,1.35,1.608;3.8828,-1.155,-1.3397;2.1699,-1.3886,-1.0137;2.7018,-.0066,-1.9548;3.4406,-.3749,2.3106;2.6797,-1.6417,1.3624;4.4001,-1.3154,1.1744;5.5558,1.661,1.2248;4.5037,3.0556,1.4461;4.1987,1.5798,2.3419;3.466,1.9261,-1.9275;3.9861,3.2797,-.9454;5.1031,1.9638,-1.2836;-1.0349,2.4762,-1.2576;-.8228,-.3101,.4202;-3.9244,2.5464,-.39;-5.5975,.7571,-.2108;-4.8984,-1.5738,.2577;-.9037,-3.8348,2.0192;-1.5788,-2.1247,-1.8474;1.1089,-4.9842,1.1549;.429,-3.258,-2.6989;1.7866,-4.6935,-1.2088;</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="-0.007188"
                        y3="1.977928"
                        z3="0.458724"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.04757"
                        y3="1.774361"
                        z3="-1.509338"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.488311"
                        y3="-2.351417"
                        z3="0.659282"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.018587"
                        y3="4.608034"
                        z3="0.79171"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.11474"
                        y3="0.111969"
                        z3="0.199641"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.655054"
                        y3="1.506606"
                        z3="0.220868"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.186168"
                        y3="1.274317"
                        z3="0.554034"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.952688"
                        y3="-0.633166"
                        z3="-1.105671"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.426551"
                        y3="-0.846136"
                        z3="1.329855"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.518804"
                        y3="1.966814"
                        z3="1.376623"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.059959"
                        y3="2.197261"
                        z3="-1.061887"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.074208"
                        y3="1.692362"
                        z3="-0.312581"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.213319"
                        y3="2.321343"
                        z3="-0.187148"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.258707"
                        y3="1.234967"
                        z3="-0.014134"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.658411"
                        y3="3.599874"
                        z3="0.375494"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.863696"
                        y3="-0.065239"
                        z3="0.259444"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.605023"
                        y3="1.531863"
                        z3="-0.188269"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.820751"
                        y3="-1.068832"
                        z3="0.347013"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.549025"
                        y3="0.523531"
                        z3="-0.08428"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.166015"
                        y3="-0.781796"
                        z3="0.176373"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.354589"
                        y3="-2.910554"
                        z3="0.143916"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.599773"
                        y3="-3.712108"
                        z3="0.987939"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.986545"
                        y3="-2.743998"
                        z3="-1.186121"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.525945"
                        y3="-4.354834"
                        z3="0.495523"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.145377"
                        y3="-3.386398"
                        z3="-1.662627"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.906904"
                        y3="-4.192516"
                        z3="-0.828208"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.942308"
                        y3="1.349989"
                        z3="1.607983"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.882819"
                        y3="-1.15499"
                        z3="-1.339674"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.169909"
                        y3="-1.388571"
                        z3="-1.013677"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.701808"
                        y3="-0.006648"
                        z3="-1.954764"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.440631"
                        y3="-0.374936"
                        z3="2.310586"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.679705"
                        y3="-1.641677"
                        z3="1.362386"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.400115"
                        y3="-1.315382"
                        z3="1.174397"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.5558"
                        y3="1.661036"
                        z3="1.224798"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.503684"
                        y3="3.055588"
                        z3="1.446134"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.19868"
                        y3="1.579848"
                        z3="2.341877"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.465992"
                        y3="1.926061"
                        z3="-1.927546"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.986072"
                        y3="3.279745"
                        z3="-0.945366"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.103145"
                        y3="1.963773"
                        z3="-1.283621"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.034877"
                        y3="2.476206"
                        z3="-1.257606"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.822766"
                        y3="-0.310149"
                        z3="0.420237"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.924369"
                        y3="2.546432"
                        z3="-0.389972"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.59748"
                        y3="0.757057"
                        z3="-0.210845"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.898446"
                        y3="-1.573839"
                        z3="0.257748"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.903724"
                        y3="-3.834811"
                        z3="2.019186"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.578843"
                        y3="-2.124732"
                        z3="-1.847436"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.10894"
                        y3="-4.984246"
                        z3="1.154881"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.428954"
                        y3="-3.257969"
                        z3="-2.698929"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.786557"
                        y3="-4.693484"
                        z3="-1.208755"/>
               </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 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" 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 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" 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 a23" order="S"/>
                  <bond atomRefs2="a21 a22" 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 a26" order="S"/>
                  <bond atomRefs2="a24 a47" 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:-.0072,1.9779,.4587;1.0476,1.7744,-1.5093;-2.4883,-2.3514,.6593;-2.0186,4.608,.7917;3.1147,.112,.1996;3.6551,1.5066,.2209;2.1862,1.2743,.554;2.9527,-.6332,-1.1057;3.4266,-.8461,1.3299;4.5188,1.9668,1.3766;4.06,2.1973,-1.0619;1.0742,1.6924,-.3126;-1.2133,2.3213,-.1871;-2.2587,1.235,-.0141;-1.6584,3.5999,.3755;-1.8637,-.0652,.2594;-3.605,1.5319,-.1883;-2.8208,-1.0688,.347;-4.549,.5235,-.0843;-4.166,-.7818,.1764;-1.3546,-2.9106,.1439;-.5998,-3.7121,.9879;-.9865,-2.744,-1.1861;.5259,-4.3548,.4955;.1454,-3.3864,-1.6626;.9069,-4.1925,-.8282;1.9423,1.35,1.608;3.8828,-1.155,-1.3397;2.1699,-1.3886,-1.0137;2.7018,-.0066,-1.9548;3.4406,-.3749,2.3106;2.6797,-1.6417,1.3624;4.4001,-1.3154,1.1744;5.5558,1.661,1.2248;4.5037,3.0556,1.4461;4.1987,1.5798,2.3419;3.466,1.9261,-1.9275;3.9861,3.2797,-.9454;5.1031,1.9638,-1.2836;-1.0349,2.4762,-1.2576;-.8228,-.3101,.4202;-3.9244,2.5464,-.39;-5.5975,.7571,-.2108;-4.8984,-1.5738,.2577;-.9037,-3.8348,2.0192;-1.5788,-2.1247,-1.8474;1.1089,-4.9842,1.1549;.429,-3.258,-2.6989;1.7866,-4.6935,-1.2088;</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">-1132.67494057</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2303.62192644</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3436.29686701</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6115.47576217</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2679.17889515</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2260.38423839</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1127.70929782</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00440330</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">93.000019820616</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">93.000019820616</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">186.000039641231</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.667704737200</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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96.6290 96.6958 96.8880 96.9275 97.1491 97.2026 97.3938 97.4535 97.5328 97.6879 97.8115 97.9268 98.1925 98.2922 98.3345 98.6483 98.6993 98.8441 98.8809 99.0735 99.1612 99.3931 99.5628 99.5991 99.6662 99.8502 99.9583 100.1898 100.4031 100.5869 100.8888 100.9776 101.0576 101.3570 101.6570 101.9098 102.1219 102.1880 102.3207 102.4599 102.6957 102.9402 103.0791 103.2536 103.8414 103.9315 104.1419 104.3159 104.4262 104.6607 104.6979 104.8641 105.0284 105.1738 105.2643 105.3887 105.4469 105.5352 105.5880 105.7446 105.8387 106.0407 106.1969 106.4075 106.4503 106.6081 106.7772 106.8259 106.8314 107.2666 107.5582 107.6507 107.7422 107.9178 108.1149 108.3070 108.4303 108.6051 108.6466 108.7244 109.2180 109.2590 109.5908 109.6881 109.8107 109.9997 110.1693 110.2586 110.3996 110.4917 110.6245 110.9664 111.1208 111.2819 111.3946 111.5050 111.6898 111.8390 112.2068 112.3485 112.6090 112.7484 112.8887 112.9340 113.2574 113.4103 113.4231 113.5997 113.7623 114.0345 114.0761 114.3495 114.5926 114.6184 114.6633 114.7768 115.0509 115.1612 115.3453 115.4515 115.6813 115.7343 115.8336 115.9247 116.1008 116.2257 116.4951 116.5394 116.7035 116.7900 117.0242 117.0903 117.1260 117.1906 117.4423 117.6075 117.7767 117.9733 118.0238 118.1966 118.3318 118.3663 118.5109 118.5810 118.7389 118.8984 119.1134 119.1336 119.2781 119.3897 119.5999 119.7979 119.8748 119.9781 120.1512 120.2372 120.2730 120.7179 120.8433 120.9641 121.0294 121.3359 121.4503 121.5418 121.7781 121.9467 122.2145 122.4120 122.4664 122.8203 122.9454 123.5116 123.9853 124.2046 124.3670 124.4287 124.5674 124.7652 125.1341 125.3561 125.8242 126.1230 126.3130 126.5757 126.7961 126.9053 127.2509 127.4152 127.7625 127.8684 128.0391 128.3172 128.5543 128.9102 128.9676 129.0537 129.3274 129.4777 129.5327 129.8450 129.9526 130.1290 130.2048 130.4828 130.5460 130.7016 130.7571 130.9511 131.2529 131.4384 131.5052 131.6606 131.8714 131.9089 132.2696 132.6137 132.7315 132.9342 133.1184 133.3040 133.6567 133.9001 133.9992 134.1694 134.6709 134.9345 135.1229 135.2691 135.3811 135.4693 135.9744 136.0257 136.4933 136.7701 137.6175 137.7604 137.8802 137.9484 138.3002 138.3840 138.6907 138.9554 139.1013 139.5271 139.9480 139.9931 140.5190 140.9839 141.3120 141.3658 141.5227 141.7461 142.1950 142.8114 143.0439 143.3869 143.5066 144.1216 144.1616 144.2191 144.5209 144.5827 144.9190 145.0796 145.2940 145.4005 145.4812 145.6155 145.8968 146.0903 146.1727 146.2835 146.3709 146.5950 147.3669 147.4642 147.5971 147.7011 147.9832 148.0847 148.4335 148.6718 148.8806 149.0444 149.1842 149.4192 149.6780 150.0252 150.1181 150.2131 150.5575 150.6193 151.0100 151.1024 152.0520 152.2210 152.5465 152.8404 153.0608 153.4082 153.6637 154.0078 154.2584 154.3661 154.7760 155.1272 155.4736 155.7639 155.9439 156.0385 156.1307 156.7880 157.1315 157.2024 157.5044 157.5973 157.9688 158.5964 158.9213 159.0155 159.3382 159.6336 159.7794 160.0201 160.4209 160.5926 161.2969 161.5627 162.0674 162.8191 162.9519 163.3769 163.7238 164.6193 165.1774 167.3038 167.9763 169.4844 169.6987 171.7228 172.8986 173.0722 173.4311 174.6188 176.3575 177.7222 178.6268 179.4786 180.6926 183.4017 185.2536 185.9266 187.1996 187.5847 188.9467 189.7300 192.1824 192.9656 194.5268 195.6738 196.9823 198.7780 202.0697 204.8626 206.3525 207.5838 618.9259 621.3511 626.2372 626.3844 631.0223 632.2151 633.0210 634.1684 634.2962 635.3146 636.3192 636.7031 636.9591 637.8295 640.7019 642.3530 646.2124 648.0830 649.9336 653.1679 657.3176 658.1843 876.7445 1200.7995 1213.4019 1214.8892</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">-0.280905 -0.379756 -0.297868 -0.006682 0.095524 0.097070 -0.149451 -0.246289 -0.255909 -0.254607 -0.276756 0.326509 0.346002 0.020623 -0.247657 -0.158296 -0.201462 0.221885 -0.083712 -0.201214 0.226734 -0.195027 -0.136959 -0.111508 -0.137036 -0.134842 0.079518 0.091590 0.053993 0.105362 0.078941 0.087787 0.091795 0.092821 0.092915 0.077723 0.104637 0.090376 0.088496 0.128216 0.129183 0.121648 0.128947 0.128406 0.128719 0.131725 0.126887 0.133608 0.128293</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">8.2809 8.3798 8.2979 7.0067 5.9045 5.9029 6.1495 6.2463 6.2559 6.2546 6.2768 5.6735 5.6540 5.9794 6.2477 6.1583 6.2015 5.7781 6.0837 6.2012 5.7733 6.1950 6.1370 6.1115 6.1370 6.1348 0.9205 0.9084 0.9460 0.8946 0.9211 0.9122 0.9082 0.9072 0.9071 0.9223 0.8954 0.9096 0.9115 0.8718 0.8708 0.8784 0.8711 0.8716 0.8713 0.8683 0.8731 0.8664 0.8717</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">-0.2809 -0.3798 -0.2979 -0.0067 0.0955 0.0971 -0.1495 -0.2463 -0.2559 -0.2546 -0.2768 0.3265 0.3460 0.0206 -0.2477 -0.1583 -0.2015 0.2219 -0.0837 -0.2012 0.2267 -0.1950 -0.1370 -0.1115 -0.1370 -0.1348 0.0795 0.0916 0.0540 0.1054 0.0789 0.0878 0.0918 0.0928 0.0929 0.0777 0.1046 0.0904 0.0885 0.1282 0.1292 0.1216 0.1289 0.1284 0.1287 0.1317 0.1269 0.1336 0.1283</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1031 2.1190 2.1135 3.1123 3.7216 3.7505 3.9410 3.9118 3.9139 3.9023 3.9205 4.1715 3.7826 3.7706 4.0064 3.9400 4.0495 3.8498 3.9569 4.0411 3.8227 4.0165 3.9056 3.9146 3.8965 3.8876 1.0345 1.0019 1.0212 1.0207 1.0109 1.0057 1.0011 1.0009 1.0059 1.0098 1.0170 1.0032 0.9991 1.0288 1.0087 1.0185 0.9996 1.0118 1.0127 1.0041 0.9989 0.9996 1.0001</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1031 2.1190 2.1135 3.1123 3.7216 3.7505 3.9410 3.9118 3.9139 3.9023 3.9205 4.1715 3.7826 3.7706 4.0064 3.9400 4.0495 3.8498 3.9569 4.0411 3.8227 4.0165 3.9056 3.9146 3.8965 3.8876 1.0345 1.0019 1.0212 1.0207 1.0109 1.0057 1.0011 1.0009 1.0059 1.0098 1.0170 1.0032 0.9991 1.0288 1.0087 1.0185 0.9996 1.0118 1.0127 1.0041 0.9989 0.9996 1.0001</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="51">1.0749 0.8947 1.9261 0.9756 0.9518 3.0555 0.9646 0.8527 0.9473 0.9425 0.9005 0.9362 0.9447 1.0454 1.0415 0.9951 0.9835 0.9996 0.9936 0.9929 0.9933 0.9944 0.9916 0.9924 0.9959 0.9886 0.9905 0.9300 0.8992 0.9921 1.3707 1.4187 1.3793 0.9466 1.4688 0.9509 1.4277 1.4368 0.9755 0.9689 1.4239 1.3683 1.4355 0.9725 1.4134 0.9684 1.4058 0.9848 1.3941 0.9878 0.9883</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 11 0 12 1 11 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">-0.026248366</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1132.701188932700</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">30.58915 -29.66191 0.92724 -5.64169 4.11989 -1.52180 -0.84205 0.66526 -0.17679</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.79078</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.55181</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
