<?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="0.250537"
                        y3="1.749981"
                        z3="0.070669"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.984837"
                        y3="3.779852"
                        z3="0.621219"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.629976"
                        y3="-2.396685"
                        z3="-0.657744"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.64976"
                        y3="2.183613"
                        z3="2.827999"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.154173"
                        y3="0.818769"
                        z3="0.583442"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.047596"
                        y3="1.049741"
                        z3="-0.894488"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.592997"
                        y3="2.140729"
                        z3="0.066862"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.271786"
                        y3="-0.195078"
                        z3="1.277701"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.500484"
                        y3="0.906417"
                        z3="1.271451"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.291163"
                        y3="1.375422"
                        z3="-1.697087"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.073642"
                        y3="0.253501"
                        z3="-1.73574"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.2266"
                        y3="2.652949"
                        z3="0.287176"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.087245"
                        y3="2.171871"
                        z3="0.272053"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.980484"
                        y3="1.20165"
                        z3="-0.458082"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.389195"
                        y3="2.188738"
                        z3="1.70943"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.887414"
                        y3="-0.154933"
                        z3="-0.170218"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.862975"
                        y3="1.658215"
                        z3="-1.422235"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.666114"
                        y3="-1.057616"
                        z3="-0.87731"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.65956"
                        y3="0.746586"
                        z3="-2.103735"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.560794"
                        y3="-0.606792"
                        z3="-1.844057"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.52419"
                        y3="-2.950479"
                        z3="-0.06967"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.689524"
                        y3="-3.646468"
                        z3="1.115983"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.274511"
                        y3="-2.851932"
                        z3="-0.668139"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.591311"
                        y3="-4.25554"
                        z3="1.706386"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.816387"
                        y3="-3.453546"
                        z3="-0.062136"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.663301"
                        y3="-4.156733"
                        z3="1.125023"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.287549"
                        y3="2.969368"
                        z3="0.153392"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.074667"
                        y3="0.113168"
                        z3="2.30585"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.31351"
                        y3="-0.373433"
                        z3="0.801827"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.788348"
                        y3="-1.155923"
                        z3="1.320657"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.36558"
                        y3="1.097991"
                        z3="2.337091"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.043186"
                        y3="-0.035792"
                        z3="1.172492"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.137868"
                        y3="1.697576"
                        z3="0.882364"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.84193"
                        y3="0.464586"
                        z3="-1.940361"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.015615"
                        y3="1.853928"
                        z3="-2.638343"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.975462"
                        y3="2.048714"
                        z3="-1.1850"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.744782"
                        y3="0.838416"
                        z3="-2.596318"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.582266"
                        y3="-0.632982"
                        z3="-2.121608"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.184351"
                        y3="-0.080841"
                        z3="-1.21351"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.239012"
                        y3="3.185775"
                        z3="-0.109815"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.213253"
                        y3="-0.500188"
                        z3="0.603865"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.931203"
                        y3="2.714818"
                        z3="-1.646867"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.354059"
                        y3="1.095293"
                        z3="-2.855977"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.169059"
                        y3="-1.322452"
                        z3="-2.381207"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.67076"
                        y3="-3.709877"
                        z3="1.567302"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.157292"
                        y3="-2.311725"
                        z3="-1.599255"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.719426"
                        y3="-4.801388"
                        z3="2.631517"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.7911"
                        y3="-3.373352"
                        z3="-0.525031"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.517622"
                        y3="-4.627492"
                        z3="1.592205"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a28" 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 a36" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a39" 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 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a26" 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:.2505,1.75,.0707;.9848,3.7799,.6212;-2.63,-2.3967,-.6577;-1.6498,2.1836,2.828;3.1542,.8188,.5834;3.0476,1.0497,-.8945;2.593,2.1407,.0669;2.2718,-.1951,1.2777;4.5005,.9064,1.2715;4.2912,1.3754,-1.6971;2.0736,.2535,-1.7357;1.2266,2.6529,.2872;-1.0872,2.1719,.2721;-1.9805,1.2017,-.4581;-1.3892,2.1887,1.7094;-1.8874,-.1549,-.1702;-2.863,1.6582,-1.4222;-2.6661,-1.0576,-.8773;-3.6596,.7466,-2.1037;-3.5608,-.6068,-1.8441;-1.5242,-2.9505,-.0697;-1.6895,-3.6465,1.116;-.2745,-2.8519,-.6681;-.5913,-4.2555,1.7064;.8164,-3.4535,-.0621;.6633,-4.1567,1.125;3.2875,2.9694,.1534;2.0747,.1132,2.3058;1.3135,-.3734,.8018;2.7883,-1.1559,1.3207;4.3656,1.098,2.3371;5.0432,-.0358,1.1725;5.1379,1.6976,.8824;4.8419,.4646,-1.9404;4.0156,1.8539,-2.6383;4.9755,2.0487,-1.185;1.7448,.8384,-2.5963;2.5823,-.633,-2.1216;1.1844,-.0808,-1.2135;-1.239,3.1858,-.1098;-1.2133,-.5002,.6039;-2.9312,2.7148,-1.6469;-4.3541,1.0953,-2.856;-4.1691,-1.3225,-2.3812;-2.6708,-3.7099,1.5673;-.1573,-2.3117,-1.5993;-.7194,-4.8014,2.6315;1.7911,-3.3734,-.525;1.5176,-4.6275,1.5922;</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">2333.5989592633 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">6.550e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.714 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.921 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.723 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="0.25053692"
                                 y3="1.74998109"
                                 z3="0.07066876">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.98483713"
                                 y3="3.77985207"
                                 z3="0.62121919">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.62997606"
                                 y3="-2.39668458"
                                 z3="-0.65774374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.64976046"
                                 y3="2.18361301"
                                 z3="2.82799901">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.15417324"
                                 y3="0.81876902"
                                 z3="0.58344186">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.04759627"
                                 y3="1.04974149"
                                 z3="-0.89448839">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.59299719"
                                 y3="2.14072869"
                                 z3="0.06686231">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.27178568"
                                 y3="-0.19507772"
                                 z3="1.27770137">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.50048391"
                                 y3="0.90641683"
                                 z3="1.27145059">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.29116329"
                                 y3="1.37542182"
                                 z3="-1.69708746">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.07364243"
                                 y3="0.25350106"
                                 z3="-1.73573984">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.2265999"
                                 y3="2.65294916"
                                 z3="0.28717579">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.0872452"
                                 y3="2.1718707"
                                 z3="0.27205261">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.98048379"
                                 y3="1.20164962"
                                 z3="-0.45808211">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.38919514"
                                 y3="2.18873763"
                                 z3="1.70943012">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.88741422"
                                 y3="-0.15493312"
                                 z3="-0.17021843">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.86297502"
                                 y3="1.65821455"
                                 z3="-1.42223462">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.66611356"
                                 y3="-1.05761591"
                                 z3="-0.87731003">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.65956012"
                                 y3="0.7465861"
                                 z3="-2.10373482">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.56079369"
                                 y3="-0.60679179"
                                 z3="-1.84405739">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.52418977"
                                 y3="-2.950479"
                                 z3="-0.06966989">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.68952424"
                                 y3="-3.64646763"
                                 z3="1.1159828">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.27451114"
                                 y3="-2.85193193"
                                 z3="-0.66813901">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.59131111"
                                 y3="-4.25554045"
                                 z3="1.70638622">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.81638704"
                                 y3="-3.45354595"
                                 z3="-0.06213647">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.66330071"
                                 y3="-4.1567329"
                                 z3="1.12502348">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.28754923"
                                 y3="2.96936822"
                                 z3="0.15339207">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.07466679"
                                 y3="0.11316827"
                                 z3="2.30584993">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.31350981"
                                 y3="-0.37343287"
                                 z3="0.80182738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.78834756"
                                 y3="-1.15592319"
                                 z3="1.32065668">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.36558023"
                                 y3="1.09799142"
                                 z3="2.33709133">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.04318637"
                                 y3="-0.03579244"
                                 z3="1.17249159">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.13786761"
                                 y3="1.69757599"
                                 z3="0.88236408">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.84192965"
                                 y3="0.46458611"
                                 z3="-1.94036076">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.01561494"
                                 y3="1.85392759"
                                 z3="-2.63834266">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.97546178"
                                 y3="2.04871369"
                                 z3="-1.18499974">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.7447819"
                                 y3="0.83841578"
                                 z3="-2.59631809">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.58226567"
                                 y3="-0.63298174"
                                 z3="-2.12160842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.1843509"
                                 y3="-0.08084103"
                                 z3="-1.21350957">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.23901201"
                                 y3="3.18577477"
                                 z3="-0.10981494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.21325283"
                                 y3="-0.5001876"
                                 z3="0.60386471">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.93120276"
                                 y3="2.7148178"
                                 z3="-1.64686705">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.35405924"
                                 y3="1.09529343"
                                 z3="-2.85597681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.16905907"
                                 y3="-1.3224517"
                                 z3="-2.38120705">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.67076008"
                                 y3="-3.70987663"
                                 z3="1.56730196">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.15729175"
                                 y3="-2.31172519"
                                 z3="-1.59925534">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.71942584"
                                 y3="-4.80138806"
                                 z3="2.63151661">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.79110049"
                                 y3="-3.37335152"
                                 z3="-0.52503116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.51762228"
                                 y3="-4.62749244"
                                 z3="1.59220469">
                              <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 a21" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a28" 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 a36" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a39" 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 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a26" 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:.2505,1.75,.0707;.9848,3.7799,.6212;-2.63,-2.3967,-.6577;-1.6498,2.1836,2.828;3.1542,.8188,.5834;3.0476,1.0497,-.8945;2.593,2.1407,.0669;2.2718,-.1951,1.2777;4.5005,.9064,1.2715;4.2912,1.3754,-1.6971;2.0736,.2535,-1.7357;1.2266,2.6529,.2872;-1.0872,2.1719,.2721;-1.9805,1.2016,-.4581;-1.3892,2.1887,1.7094;-1.8874,-.1549,-.1702;-2.863,1.6582,-1.4222;-2.6661,-1.0576,-.8773;-3.6596,.7466,-2.1037;-3.5608,-.6068,-1.8441;-1.5242,-2.9505,-.0697;-1.6895,-3.6465,1.116;-.2745,-2.8519,-.6681;-.5913,-4.2555,1.7064;.8164,-3.4535,-.0621;.6633,-4.1567,1.125;3.2875,2.9694,.1534;2.0747,.1132,2.3058;1.3135,-.3734,.8018;2.7883,-1.1559,1.3207;4.3656,1.098,2.3371;5.0432,-.0358,1.1725;5.1379,1.6976,.8824;4.8419,.4646,-1.9404;4.0156,1.8539,-2.6383;4.9755,2.0487,-1.185;1.7448,.8384,-2.5963;2.5823,-.633,-2.1216;1.1844,-.0808,-1.2135;-1.239,3.1858,-.1098;-1.2133,-.5002,.6039;-2.9312,2.7148,-1.6469;-4.3541,1.0953,-2.856;-4.1691,-1.3225,-2.3812;-2.6708,-3.7099,1.5673;-.1573,-2.3117,-1.5993;-.7194,-4.8014,2.6315;1.7911,-3.3734,-.525;1.5176,-4.6275,1.5922;</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="0.250537"
                        y3="1.749981"
                        z3="0.070669"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.984837"
                        y3="3.779852"
                        z3="0.621219"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.629976"
                        y3="-2.396685"
                        z3="-0.657744"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.64976"
                        y3="2.183613"
                        z3="2.827999"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.154173"
                        y3="0.818769"
                        z3="0.583442"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.047596"
                        y3="1.049741"
                        z3="-0.894488"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.592997"
                        y3="2.140729"
                        z3="0.066862"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.271786"
                        y3="-0.195078"
                        z3="1.277701"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.500484"
                        y3="0.906417"
                        z3="1.271451"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.291163"
                        y3="1.375422"
                        z3="-1.697087"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.073642"
                        y3="0.253501"
                        z3="-1.73574"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.2266"
                        y3="2.652949"
                        z3="0.287176"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.087245"
                        y3="2.171871"
                        z3="0.272053"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.980484"
                        y3="1.20165"
                        z3="-0.458082"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.389195"
                        y3="2.188738"
                        z3="1.70943"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.887414"
                        y3="-0.154933"
                        z3="-0.170218"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.862975"
                        y3="1.658215"
                        z3="-1.422235"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.666114"
                        y3="-1.057616"
                        z3="-0.87731"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.65956"
                        y3="0.746586"
                        z3="-2.103735"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.560794"
                        y3="-0.606792"
                        z3="-1.844057"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.52419"
                        y3="-2.950479"
                        z3="-0.06967"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.689524"
                        y3="-3.646468"
                        z3="1.115983"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.274511"
                        y3="-2.851932"
                        z3="-0.668139"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.591311"
                        y3="-4.25554"
                        z3="1.706386"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.816387"
                        y3="-3.453546"
                        z3="-0.062136"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.663301"
                        y3="-4.156733"
                        z3="1.125023"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.287549"
                        y3="2.969368"
                        z3="0.153392"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.074667"
                        y3="0.113168"
                        z3="2.30585"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.31351"
                        y3="-0.373433"
                        z3="0.801827"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.788348"
                        y3="-1.155923"
                        z3="1.320657"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.36558"
                        y3="1.097991"
                        z3="2.337091"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.043186"
                        y3="-0.035792"
                        z3="1.172492"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.137868"
                        y3="1.697576"
                        z3="0.882364"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.84193"
                        y3="0.464586"
                        z3="-1.940361"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.015615"
                        y3="1.853928"
                        z3="-2.638343"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.975462"
                        y3="2.048714"
                        z3="-1.1850"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.744782"
                        y3="0.838416"
                        z3="-2.596318"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.582266"
                        y3="-0.632982"
                        z3="-2.121608"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.184351"
                        y3="-0.080841"
                        z3="-1.21351"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.239012"
                        y3="3.185775"
                        z3="-0.109815"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.213253"
                        y3="-0.500188"
                        z3="0.603865"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.931203"
                        y3="2.714818"
                        z3="-1.646867"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.354059"
                        y3="1.095293"
                        z3="-2.855977"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.169059"
                        y3="-1.322452"
                        z3="-2.381207"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.67076"
                        y3="-3.709877"
                        z3="1.567302"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.157292"
                        y3="-2.311725"
                        z3="-1.599255"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.719426"
                        y3="-4.801388"
                        z3="2.631517"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.7911"
                        y3="-3.373352"
                        z3="-0.525031"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.517622"
                        y3="-4.627492"
                        z3="1.592205"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a28" 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 a36" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a39" 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 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a26" 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:.2505,1.75,.0707;.9848,3.7799,.6212;-2.63,-2.3967,-.6577;-1.6498,2.1836,2.828;3.1542,.8188,.5834;3.0476,1.0497,-.8945;2.593,2.1407,.0669;2.2718,-.1951,1.2777;4.5005,.9064,1.2715;4.2912,1.3754,-1.6971;2.0736,.2535,-1.7357;1.2266,2.6529,.2872;-1.0872,2.1719,.2721;-1.9805,1.2017,-.4581;-1.3892,2.1887,1.7094;-1.8874,-.1549,-.1702;-2.863,1.6582,-1.4222;-2.6661,-1.0576,-.8773;-3.6596,.7466,-2.1037;-3.5608,-.6068,-1.8441;-1.5242,-2.9505,-.0697;-1.6895,-3.6465,1.116;-.2745,-2.8519,-.6681;-.5913,-4.2555,1.7064;.8164,-3.4535,-.0621;.6633,-4.1567,1.125;3.2875,2.9694,.1534;2.0747,.1132,2.3058;1.3135,-.3734,.8018;2.7883,-1.1559,1.3207;4.3656,1.098,2.3371;5.0432,-.0358,1.1725;5.1379,1.6976,.8824;4.8419,.4646,-1.9404;4.0156,1.8539,-2.6383;4.9755,2.0487,-1.185;1.7448,.8384,-2.5963;2.5823,-.633,-2.1216;1.1844,-.0808,-1.2135;-1.239,3.1858,-.1098;-1.2133,-.5002,.6039;-2.9312,2.7148,-1.6469;-4.3541,1.0953,-2.856;-4.1691,-1.3225,-2.3812;-2.6708,-3.7099,1.5673;-.1573,-2.3117,-1.5993;-.7194,-4.8014,2.6315;1.7911,-3.3734,-.525;1.5176,-4.6275,1.5922;</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">-1132.67007580</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2333.59895926</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3466.26903507</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6175.34832396</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2709.07928889</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2260.40230544</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1127.73222963</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00437856</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">93.000056325925</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">93.000056325925</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">186.000112651851</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.668191357194</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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96.6237 96.7203 97.0069 97.1169 97.3195 97.3578 97.6007 97.7051 97.8059 97.9103 98.0649 98.1356 98.3206 98.3738 98.4724 98.7062 98.7949 98.9794 99.1212 99.3618 99.3920 99.6201 99.7830 99.8686 100.2322 100.2693 100.4575 100.4961 100.8269 100.9814 101.2495 101.6033 101.6824 101.7848 101.9206 102.0864 102.2332 102.4971 102.5043 102.7222 103.0449 103.0979 103.3811 103.5172 103.7182 103.9693 104.0472 104.3077 104.5935 104.7195 104.8505 104.9902 105.1335 105.2191 105.3430 105.3750 105.5352 105.6921 105.9338 105.9848 106.0774 106.1826 106.3788 106.5470 106.7450 106.9036 106.9818 107.0682 107.1653 107.2542 107.5239 107.6080 107.7877 107.8917 108.2500 108.4569 108.6651 108.8915 108.9832 109.1558 109.2649 109.5544 109.6952 109.8129 109.9490 110.0817 110.3380 110.6541 110.7274 110.7881 110.8326 111.0023 111.3193 111.3853 111.5448 111.6889 111.9893 112.1478 112.2529 112.3231 112.5510 112.8782 112.9544 113.0070 113.3611 113.5437 113.5873 113.6939 113.9760 114.1887 114.3681 114.4370 114.5040 114.7635 114.8594 114.9461 115.0231 115.1751 115.3883 115.6118 115.6176 115.7978 115.9579 116.0732 116.2672 116.3608 116.5221 116.8458 116.9618 117.0280 117.2141 117.2990 117.5005 117.5539 117.6760 117.8133 117.9548 118.1507 118.3221 118.3921 118.4641 118.6119 118.7558 118.9048 119.0139 119.0887 119.2671 119.4416 119.5850 119.6624 119.7439 119.8711 120.1370 120.2215 120.3749 120.4849 120.5926 120.6887 120.7407 120.9321 121.1053 121.1588 121.3771 121.8800 122.1301 122.4079 122.4607 122.5793 122.7086 122.8900 123.1715 123.5430 123.7354 124.3102 124.3473 124.7274 125.0714 125.3588 125.5883 125.8952 126.1413 126.3617 126.5062 126.6961 126.7264 127.0584 127.3318 127.6249 127.9982 128.2714 128.3375 128.4731 128.5680 128.9634 129.0619 129.2725 129.4321 129.6170 129.7304 129.8961 130.0036 130.2059 130.4279 130.4618 130.6115 130.7192 131.1309 131.2102 131.5040 131.5505 131.7672 131.9457 132.2536 132.4585 132.5214 132.6464 132.8847 133.1374 133.3478 133.7796 133.9716 134.1289 134.2555 134.5291 134.7595 134.9634 135.2642 135.4506 135.5236 136.0278 136.3921 136.6710 136.8395 137.4069 137.5200 137.6738 137.8843 138.0959 138.3676 138.6178 138.7602 139.1695 139.2770 139.5929 140.1332 140.4148 140.9471 140.9796 141.1499 141.8175 142.0808 142.2527 142.8032 143.0590 143.2563 143.8316 144.0251 144.1491 144.2001 144.3178 144.4996 144.7010 144.8527 145.2527 145.3933 145.6222 145.7147 145.7883 145.9126 146.1583 146.2928 146.3055 146.8438 147.2392 147.3762 147.5141 147.9030 148.0344 148.1919 148.5990 148.6927 148.7815 149.1044 149.3146 149.7013 149.9117 150.0883 150.2107 150.3715 150.5182 150.8266 151.1154 151.7332 151.9220 152.4416 152.5404 152.7098 153.1673 153.4755 153.8091 153.9507 154.4370 154.7398 154.9179 155.2161 155.5268 155.6647 156.0308 156.2975 156.5286 156.9077 157.0133 157.2996 157.3576 157.6854 158.2556 158.6108 158.9419 159.4120 159.6958 159.8161 160.2526 160.3551 160.7284 160.9493 161.5117 162.0786 162.2478 162.7469 163.2946 163.6793 164.3528 164.6905 166.9747 167.1186 168.0973 169.1039 170.9114 172.0188 172.4082 173.0651 173.3353 174.8622 176.1558 177.0902 177.5544 179.1962 181.4602 182.1256 185.2760 187.3461 187.6702 188.0338 188.4606 189.9257 191.7261 193.6486 194.6868 196.2774 196.7520 199.1909 201.4797 206.3072 206.5478 207.5215 619.7175 620.3991 625.5168 626.5945 630.9053 632.0257 632.5378 634.1056 634.3312 635.4324 636.6540 636.8542 637.2102 637.8768 641.1729 644.4182 646.2354 648.1249 649.7653 652.8319 657.3810 658.2576 878.0044 1199.1316 1213.1749 1215.3536</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">-0.268031 -0.348358 -0.297109 0.002189 0.110755 0.114852 -0.150808 -0.240376 -0.264180 -0.267674 -0.230423 0.334510 0.277408 0.070865 -0.248207 -0.234844 -0.162294 0.237142 -0.084856 -0.205044 0.240957 -0.177655 -0.186704 -0.101049 -0.140134 -0.113531 0.079269 0.108436 0.033955 0.082308 0.095475 0.089478 0.077750 0.091006 0.091756 0.079230 0.097029 0.086153 0.037254 0.111345 0.147120 0.114382 0.127485 0.128642 0.128326 0.142079 0.128760 0.128144 0.127215</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">8.2680 8.3484 8.2971 6.9978 5.8892 5.8851 6.1508 6.2404 6.2642 6.2677 6.2304 5.6655 5.7226 5.9291 6.2482 6.2348 6.1623 5.7629 6.0849 6.2050 5.7590 6.1777 6.1867 6.1010 6.1401 6.1135 0.9207 0.8916 0.9660 0.9177 0.9045 0.9105 0.9222 0.9090 0.9082 0.9208 0.9030 0.9138 0.9627 0.8887 0.8529 0.8856 0.8725 0.8714 0.8717 0.8579 0.8712 0.8719 0.8728</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">-0.2680 -0.3484 -0.2971 0.0022 0.1108 0.1149 -0.1508 -0.2404 -0.2642 -0.2677 -0.2304 0.3345 0.2774 0.0709 -0.2482 -0.2348 -0.1623 0.2371 -0.0849 -0.2050 0.2410 -0.1777 -0.1867 -0.1010 -0.1401 -0.1135 0.0793 0.1084 0.0340 0.0823 0.0955 0.0895 0.0778 0.0910 0.0918 0.0792 0.0970 0.0862 0.0373 0.1113 0.1471 0.1144 0.1275 0.1286 0.1283 0.1421 0.1288 0.1281 0.1272</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1275 2.1623 2.1260 3.1159 3.6947 3.6896 3.9281 3.9326 3.9191 3.9175 3.9302 4.2352 3.9090 3.6730 3.9861 3.9467 3.9946 3.8630 3.9632 4.0437 3.8068 4.0398 3.9281 3.9422 3.9063 3.9368 1.0308 1.0076 1.0125 1.0037 1.0047 1.0005 1.0109 1.0006 1.0049 1.0112 1.0097 0.9999 1.0067 1.0323 1.0040 1.0097 0.9999 1.0123 1.0117 0.9957 0.9985 1.0008 0.9995</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1275 2.1623 2.1260 3.1159 3.6947 3.6896 3.9281 3.9326 3.9191 3.9175 3.9302 4.2352 3.9090 3.6730 3.9861 3.9467 3.9946 3.8630 3.9632 4.0437 3.8068 4.0398 3.9281 3.9422 3.9063 3.9368 1.0308 1.0076 1.0125 1.0037 1.0047 1.0005 1.0109 1.0006 1.0049 1.0112 1.0097 0.9999 1.0067 1.0323 1.0040 1.0097 0.9999 1.0123 1.0117 0.9957 0.9985 1.0008 0.9995</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">1.1156 0.9359 1.9915 1.0234 0.9177 3.0487 0.9162 0.8867 0.9492 0.9409 0.9024 0.9368 0.9476 1.0442 1.0290 0.9989 0.9870 0.9954 0.9901 0.9970 0.9915 0.9977 0.9911 0.9925 0.9971 0.9969 0.9850 0.8813 0.9379 1.0044 1.3420 1.4018 1.3912 0.9451 1.4357 0.9582 1.3941 1.4758 0.9762 0.9694 1.4477 1.3630 1.4271 0.9710 1.4011 0.9733 1.4367 0.9728 1.4166 0.9826 0.9775</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">-0.028212432</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1132.698288236854</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">27.27413 -26.45906 0.81507 -4.59843 3.40926 -1.18917 -5.31440 3.82184 -1.49256</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.07515</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.27460</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
