<?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="0.376128"
                        y3="1.535346"
                        z3="0.796221"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.753219"
                        y3="2.840621"
                        z3="-0.978362"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.821576"
                        y3="-2.492116"
                        z3="-0.494899"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.86949"
                        y3="1.716383"
                        z3="3.215816"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.404541"
                        y3="1.193729"
                        z3="-1.27241"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.78689"
                        y3="2.282563"
                        z3="-0.319079"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.516441"
                        y3="1.47836"
                        z3="-0.065005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.941365"
                        y3="1.524478"
                        z3="-2.673207"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.137063"
                        y3="-0.131225"
                        z3="-1.246706"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.904517"
                        y3="2.064459"
                        z3="0.678346"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.71293"
                        y3="3.733427"
                        z3="-0.737437"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.16265"
                        y3="2.044458"
                        z3="-0.17683"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.996779"
                        y3="1.901754"
                        z3="0.759791"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.769986"
                        y3="1.004638"
                        z3="-0.175759"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.476026"
                        y3="1.791977"
                        z3="2.139515"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.929864"
                        y3="-0.339549"
                        z3="0.143358"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.269314"
                        y3="1.513112"
                        z3="-1.363878"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.595044"
                        y3="-1.175672"
                        z3="-0.740918"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.946743"
                        y3="0.66885"
                        z3="-2.232953"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.107497"
                        y3="-0.670509"
                        z3="-1.932011"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.015387"
                        y3="-3.174885"
                        z3="0.375039"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.612676"
                        y3="-3.829627"
                        z3="1.439783"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.644094"
                        y3="-3.25769"
                        z3="0.169745"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.829123"
                        y3="-4.581256"
                        z3="2.303357"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.128708"
                        y3="-4.002387"
                        z3="1.04593"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.458586"
                        y3="-4.665889"
                        z3="2.114322"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.597388"
                        y3="0.751697"
                        z3="0.735827"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.807622"
                        y3="1.585828"
                        z3="-3.335005"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.29524"
                        y3="0.731452"
                        z3="-3.053461"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.390177"
                        y3="2.454211"
                        z3="-2.7579"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.52365"
                        y3="-0.907108"
                        z3="-1.707854"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.06708"
                        y3="-0.067403"
                        z3="-1.815039"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.386176"
                        y3="-0.47225"
                        z3="-0.243857"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.788789"
                        y3="2.744323"
                        z3="1.524039"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.93642"
                        y3="1.054287"
                        z3="1.081651"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.8741"
                        y3="2.269651"
                        z3="0.220209"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.578041"
                        y3="4.370135"
                        z3="0.138609"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.653814"
                        y3="4.024146"
                        z3="-1.208681"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.90901"
                        y3="3.962732"
                        z3="-1.428335"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.111417"
                        y3="2.944766"
                        z3="0.449109"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.54786"
                        y3="-0.725005"
                        z3="1.081168"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.120972"
                        y3="2.554247"
                        z3="-1.616112"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.343028"
                        y3="1.057004"
                        z3="-3.161469"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.630113"
                        y3="-1.333874"
                        z3="-2.608522"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.682303"
                        y3="-3.7527"
                        z3="1.583274"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.186543"
                        y3="-2.747849"
                        z3="-0.668624"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.295176"
                        y3="-5.094556"
                        z3="3.133789"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.196935"
                        y3="-4.068653"
                        z3="0.887639"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.149477"
                        y3="-5.247611"
                        z3="2.793649"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" 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 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C22H23NO3">
                  <atomArray count="22 23 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.3761,1.5353,.7962;.7532,2.8406,-.9784;-2.8216,-2.4921,-.4949;-1.8695,1.7164,3.2158;3.4045,1.1937,-1.2724;3.7869,2.2826,-.3191;2.5164,1.4784,-.065;2.9414,1.5245,-2.6732;4.1371,-.1312,-1.2467;4.9045,2.0645,.6783;3.7129,3.7334,-.7374;1.1626,2.0445,-.1768;-.9968,1.9018,.7598;-1.77,1.0046,-.1758;-1.476,1.792,2.1395;-1.9299,-.3395,.1434;-2.2693,1.5131,-1.3639;-2.595,-1.1757,-.7409;-2.9467,.6688,-2.233;-3.1075,-.6705,-1.932;-2.0154,-3.1749,.375;-2.6127,-3.8296,1.4398;-.6441,-3.2577,.1697;-1.8291,-4.5813,2.3034;.1287,-4.0024,1.0459;-.4586,-4.6659,2.1143;2.5974,.7517,.7358;3.8076,1.5858,-3.335;2.2952,.7315,-3.0535;2.3902,2.4542,-2.7579;3.5236,-.9071,-1.7079;5.0671,-.0674,-1.815;4.3862,-.4723,-.2439;4.7888,2.7443,1.524;4.9364,1.0543,1.0817;5.8741,2.2697,.2202;3.578,4.3701,.1386;4.6538,4.0241,-1.2087;2.909,3.9627,-1.4283;-1.1114,2.9448,.4491;-1.5479,-.725,1.0812;-2.121,2.5542,-1.6161;-3.343,1.057,-3.1615;-3.6301,-1.3339,-2.6085;-3.6823,-3.7527,1.5833;-.1865,-2.7478,-.6686;-2.2952,-5.0946,3.1338;1.1969,-4.0687,.8876;.1495,-5.2476,2.7936;</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">2257.1433821999 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">7.062e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.586 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">0.752 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.383 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="0.37612758"
                                 y3="1.53534605"
                                 z3="0.7962209">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.75321881"
                                 y3="2.84062074"
                                 z3="-0.97836227">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.82157594"
                                 y3="-2.49211632"
                                 z3="-0.49489882">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.86949004"
                                 y3="1.71638348"
                                 z3="3.21581642">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.4045412"
                                 y3="1.19372899"
                                 z3="-1.27240995">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.78688975"
                                 y3="2.28256315"
                                 z3="-0.31907901">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.51644111"
                                 y3="1.4783596"
                                 z3="-0.06500547">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.9413649"
                                 y3="1.52447755"
                                 z3="-2.67320738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.13706319"
                                 y3="-0.13122465"
                                 z3="-1.24670616">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.90451661"
                                 y3="2.06445921"
                                 z3="0.67834577">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.71293"
                                 y3="3.73342731"
                                 z3="-0.73743664">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.16265019"
                                 y3="2.04445801"
                                 z3="-0.17683019">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.99677884"
                                 y3="1.90175378"
                                 z3="0.75979134">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.7699865"
                                 y3="1.00463763"
                                 z3="-0.17575895">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.47602636"
                                 y3="1.79197653"
                                 z3="2.13951493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.92986435"
                                 y3="-0.33954859"
                                 z3="0.1433582">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.2693141"
                                 y3="1.51311168"
                                 z3="-1.36387753">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.59504405"
                                 y3="-1.17567201"
                                 z3="-0.7409183">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.94674328"
                                 y3="0.66885025"
                                 z3="-2.23295338">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.1074968"
                                 y3="-0.67050868"
                                 z3="-1.93201081">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.01538723"
                                 y3="-3.17488466"
                                 z3="0.37503926">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.61267595"
                                 y3="-3.82962697"
                                 z3="1.43978331">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.64409428"
                                 y3="-3.25768973"
                                 z3="0.16974468">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.82912345"
                                 y3="-4.5812555"
                                 z3="2.30335683">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.12870794"
                                 y3="-4.00238703"
                                 z3="1.04593009">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.45858636"
                                 y3="-4.66588937"
                                 z3="2.11432183">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.59738804"
                                 y3="0.75169699"
                                 z3="0.73582688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.80762157"
                                 y3="1.58582774"
                                 z3="-3.33500541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.29524"
                                 y3="0.7314518"
                                 z3="-3.05346135">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.39017675"
                                 y3="2.45421129"
                                 z3="-2.75790017">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.52364978"
                                 y3="-0.9071085"
                                 z3="-1.70785406">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.06707992"
                                 y3="-0.06740274"
                                 z3="-1.81503939">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.38617582"
                                 y3="-0.47225"
                                 z3="-0.24385695">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.78878897"
                                 y3="2.74432268"
                                 z3="1.52403879">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.93642004"
                                 y3="1.05428659"
                                 z3="1.08165147">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.87409972"
                                 y3="2.26965106"
                                 z3="0.2202091">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.5780411"
                                 y3="4.37013484"
                                 z3="0.13860894">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.65381419"
                                 y3="4.02414556"
                                 z3="-1.20868067">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.90901019"
                                 y3="3.96273221"
                                 z3="-1.42833548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.11141693"
                                 y3="2.94476607"
                                 z3="0.44910892">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.54786031"
                                 y3="-0.72500504"
                                 z3="1.08116835">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.12097175"
                                 y3="2.55424714"
                                 z3="-1.61611168">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.34302795"
                                 y3="1.05700392"
                                 z3="-3.16146917">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.63011314"
                                 y3="-1.33387424"
                                 z3="-2.60852248">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.68230278"
                                 y3="-3.75269996"
                                 z3="1.58327362">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.18654338"
                                 y3="-2.74784905"
                                 z3="-0.66862406">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.29517567"
                                 y3="-5.09455559"
                                 z3="3.13378914">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.19693529"
                                 y3="-4.06865285"
                                 z3="0.88763902">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.14947673"
                                 y3="-5.24761127"
                                 z3="2.79364933">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" 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 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                        </bondArray>
                        <formula concise="C22H23NO3">
                           <atomArray count="22 23 1 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.24029999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.3761,1.5353,.7962;.7532,2.8406,-.9784;-2.8216,-2.4921,-.4949;-1.8695,1.7164,3.2158;3.4045,1.1937,-1.2724;3.7869,2.2826,-.3191;2.5164,1.4784,-.065;2.9414,1.5245,-2.6732;4.1371,-.1312,-1.2467;4.9045,2.0645,.6783;3.7129,3.7334,-.7374;1.1627,2.0445,-.1768;-.9968,1.9018,.7598;-1.77,1.0046,-.1758;-1.476,1.792,2.1395;-1.9299,-.3395,.1434;-2.2693,1.5131,-1.3639;-2.595,-1.1757,-.7409;-2.9467,.6689,-2.233;-3.1075,-.6705,-1.932;-2.0154,-3.1749,.375;-2.6127,-3.8296,1.4398;-.6441,-3.2577,.1697;-1.8291,-4.5813,2.3034;.1287,-4.0024,1.0459;-.4586,-4.6659,2.1143;2.5974,.7517,.7358;3.8076,1.5858,-3.335;2.2952,.7315,-3.0535;2.3902,2.4542,-2.7579;3.5236,-.9071,-1.7079;5.0671,-.0674,-1.815;4.3862,-.4723,-.2439;4.7888,2.7443,1.524;4.9364,1.0543,1.0817;5.8741,2.2697,.2202;3.578,4.3701,.1386;4.6538,4.0241,-1.2087;2.909,3.9627,-1.4283;-1.1114,2.9448,.4491;-1.5479,-.725,1.0812;-2.121,2.5542,-1.6161;-3.343,1.057,-3.1615;-3.6301,-1.3339,-2.6085;-3.6823,-3.7527,1.5833;-.1865,-2.7478,-.6686;-2.2952,-5.0946,3.1338;1.1969,-4.0687,.8876;.1495,-5.2476,2.7936;</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="0.376128"
                        y3="1.535346"
                        z3="0.796221"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.753219"
                        y3="2.840621"
                        z3="-0.978362"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.821576"
                        y3="-2.492116"
                        z3="-0.494899"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.86949"
                        y3="1.716383"
                        z3="3.215816"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.404541"
                        y3="1.193729"
                        z3="-1.27241"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.78689"
                        y3="2.282563"
                        z3="-0.319079"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.516441"
                        y3="1.47836"
                        z3="-0.065005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.941365"
                        y3="1.524478"
                        z3="-2.673207"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.137063"
                        y3="-0.131225"
                        z3="-1.246706"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.904517"
                        y3="2.064459"
                        z3="0.678346"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.71293"
                        y3="3.733427"
                        z3="-0.737437"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.16265"
                        y3="2.044458"
                        z3="-0.17683"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.996779"
                        y3="1.901754"
                        z3="0.759791"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.769986"
                        y3="1.004638"
                        z3="-0.175759"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.476026"
                        y3="1.791977"
                        z3="2.139515"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.929864"
                        y3="-0.339549"
                        z3="0.143358"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.269314"
                        y3="1.513112"
                        z3="-1.363878"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.595044"
                        y3="-1.175672"
                        z3="-0.740918"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.946743"
                        y3="0.66885"
                        z3="-2.232953"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.107497"
                        y3="-0.670509"
                        z3="-1.932011"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.015387"
                        y3="-3.174885"
                        z3="0.375039"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.612676"
                        y3="-3.829627"
                        z3="1.439783"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.644094"
                        y3="-3.25769"
                        z3="0.169745"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.829123"
                        y3="-4.581256"
                        z3="2.303357"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.128708"
                        y3="-4.002387"
                        z3="1.04593"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.458586"
                        y3="-4.665889"
                        z3="2.114322"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.597388"
                        y3="0.751697"
                        z3="0.735827"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.807622"
                        y3="1.585828"
                        z3="-3.335005"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.29524"
                        y3="0.731452"
                        z3="-3.053461"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.390177"
                        y3="2.454211"
                        z3="-2.7579"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.52365"
                        y3="-0.907108"
                        z3="-1.707854"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.06708"
                        y3="-0.067403"
                        z3="-1.815039"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.386176"
                        y3="-0.47225"
                        z3="-0.243857"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.788789"
                        y3="2.744323"
                        z3="1.524039"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.93642"
                        y3="1.054287"
                        z3="1.081651"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.8741"
                        y3="2.269651"
                        z3="0.220209"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.578041"
                        y3="4.370135"
                        z3="0.138609"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.653814"
                        y3="4.024146"
                        z3="-1.208681"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.90901"
                        y3="3.962732"
                        z3="-1.428335"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.111417"
                        y3="2.944766"
                        z3="0.449109"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.54786"
                        y3="-0.725005"
                        z3="1.081168"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.120972"
                        y3="2.554247"
                        z3="-1.616112"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.343028"
                        y3="1.057004"
                        z3="-3.161469"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.630113"
                        y3="-1.333874"
                        z3="-2.608522"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.682303"
                        y3="-3.7527"
                        z3="1.583274"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.186543"
                        y3="-2.747849"
                        z3="-0.668624"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.295176"
                        y3="-5.094556"
                        z3="3.133789"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.196935"
                        y3="-4.068653"
                        z3="0.887639"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.149477"
                        y3="-5.247611"
                        z3="2.793649"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" 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 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C22H23NO3">
                  <atomArray count="22 23 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.3761,1.5353,.7962;.7532,2.8406,-.9784;-2.8216,-2.4921,-.4949;-1.8695,1.7164,3.2158;3.4045,1.1937,-1.2724;3.7869,2.2826,-.3191;2.5164,1.4784,-.065;2.9414,1.5245,-2.6732;4.1371,-.1312,-1.2467;4.9045,2.0645,.6783;3.7129,3.7334,-.7374;1.1626,2.0445,-.1768;-.9968,1.9018,.7598;-1.77,1.0046,-.1758;-1.476,1.792,2.1395;-1.9299,-.3395,.1434;-2.2693,1.5131,-1.3639;-2.595,-1.1757,-.7409;-2.9467,.6688,-2.233;-3.1075,-.6705,-1.932;-2.0154,-3.1749,.375;-2.6127,-3.8296,1.4398;-.6441,-3.2577,.1697;-1.8291,-4.5813,2.3034;.1287,-4.0024,1.0459;-.4586,-4.6659,2.1143;2.5974,.7517,.7358;3.8076,1.5858,-3.335;2.2952,.7315,-3.0535;2.3902,2.4542,-2.7579;3.5236,-.9071,-1.7079;5.0671,-.0674,-1.815;4.3862,-.4723,-.2439;4.7888,2.7443,1.524;4.9364,1.0543,1.0817;5.8741,2.2697,.2202;3.578,4.3701,.1386;4.6538,4.0241,-1.2087;2.909,3.9627,-1.4283;-1.1114,2.9448,.4491;-1.5479,-.725,1.0812;-2.121,2.5542,-1.6161;-3.343,1.057,-3.1615;-3.6301,-1.3339,-2.6085;-3.6823,-3.7527,1.5833;-.1865,-2.7478,-.6686;-2.2952,-5.0946,3.1338;1.1969,-4.0687,.8876;.1495,-5.2476,2.7936;</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">-1132.67555433</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2257.14338220</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3389.81893653</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6022.85115080</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2633.03221427</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2260.40531630</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1127.72976197</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00438562</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">93.000228087823</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">93.000228087823</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">186.000456175646</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.667417583884</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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96.7106 96.7662 96.8616 97.0732 97.1093 97.2468 97.3779 97.5300 97.5556 97.8199 97.9883 98.1131 98.3605 98.4130 98.5037 98.6460 98.7609 98.8669 98.9733 99.1615 99.1951 99.3597 99.5350 99.7081 99.7534 99.9114 100.1047 100.4848 100.5871 100.6211 101.0112 101.1820 101.6191 101.6851 101.8174 101.9504 102.0293 102.1879 102.4094 102.4675 102.7323 103.1076 103.3430 103.6341 103.8409 104.0195 104.2860 104.3489 104.4694 104.6391 104.8719 104.9232 105.0679 105.2214 105.3029 105.3657 105.4604 105.6091 105.7663 105.9539 106.0588 106.1783 106.3742 106.5398 106.5595 106.6294 106.6713 106.8607 107.0547 107.2567 107.3597 107.5072 107.8192 107.9572 108.0345 108.3074 108.5237 108.6720 108.7935 108.8428 109.0300 109.2438 109.4103 109.6210 109.8257 110.0604 110.2295 110.4062 110.6654 110.7876 110.8847 110.9409 111.1317 111.2981 111.4460 111.5355 111.8049 111.8263 111.9524 112.2915 112.4726 112.8671 113.1018 113.1308 113.2771 113.4498 113.6278 113.6520 113.8561 113.9492 114.0487 114.1966 114.4368 114.4987 114.6699 114.7464 114.9907 115.1714 115.3404 115.3804 115.5301 115.6114 115.7790 115.9063 116.0879 116.2425 116.4084 116.4866 116.5580 116.6981 116.7581 117.0750 117.1858 117.2753 117.3564 117.5582 117.7178 117.8258 118.2218 118.2592 118.3698 118.4401 118.5559 118.5655 118.6492 118.8631 118.9521 119.1108 119.1485 119.4515 119.5564 119.8241 119.8508 119.9677 120.1427 120.3361 120.4697 120.6239 120.7251 120.8816 120.9927 121.0806 121.4567 121.8328 121.9991 122.1601 122.2609 122.4819 122.6151 122.7596 123.0947 123.3046 123.8965 124.0979 124.3404 124.5139 124.6808 125.1819 125.5640 125.7401 126.0070 126.3811 126.4948 126.6053 127.0579 127.2682 127.4622 127.5176 127.7250 127.9766 128.0861 128.4207 128.6376 128.9078 129.1723 129.1876 129.2647 129.4768 129.6802 129.8131 129.8698 129.9451 130.0477 130.3393 130.6289 130.7110 130.9379 130.9957 131.2686 131.6069 131.6677 132.0207 132.0854 132.4370 132.6499 132.6865 132.7415 132.8725 133.3050 133.5381 133.7433 133.9421 134.0979 134.4096 134.6673 134.8964 134.9374 135.1696 135.4905 135.8160 136.0292 136.3298 136.5982 137.1037 137.4801 137.6040 137.8042 138.0074 138.1161 138.4345 138.4908 138.9118 139.0609 139.5286 139.7447 140.4077 140.7121 141.0918 141.3242 141.4526 141.9580 142.4613 142.5191 142.9119 143.4037 144.0157 144.0953 144.1368 144.1631 144.2220 144.4068 144.5579 144.9893 145.2602 145.3653 145.4341 145.6017 145.7740 145.9089 146.0714 146.2126 146.6638 147.0708 147.1940 147.3927 147.7291 147.8202 147.9174 148.2013 148.3420 148.5434 148.5875 148.8405 149.0090 149.3644 149.7598 149.8860 150.0128 150.1844 150.4945 150.5415 150.9732 151.1879 151.8746 152.1140 152.4149 152.4278 152.6953 153.3359 153.5411 153.9076 154.1338 154.2706 154.7867 155.1574 155.5785 155.6117 155.6738 155.9355 156.1536 156.8489 157.0525 157.2054 157.3663 157.4208 157.8580 158.0589 158.8057 158.8941 159.2944 159.6522 159.7041 160.1638 160.4597 160.7478 161.2801 162.1041 162.3294 162.6212 162.7707 163.3266 163.4638 164.3443 165.6900 167.3134 167.8538 169.0205 169.7358 172.3516 172.6993 172.9556 173.2998 174.6192 176.3912 177.2556 178.8585 179.9029 181.3952 182.6592 185.1770 186.3705 187.0140 187.4246 189.3901 189.8793 191.7577 192.7246 193.8272 195.9430 196.9342 199.5269 201.6855 205.0818 206.5941 207.0403 618.7890 620.4690 625.7547 625.9553 630.6581 631.9435 632.3884 634.0843 634.6205 635.2389 636.0828 636.5864 636.8593 637.5416 641.0989 643.3619 646.0124 647.5921 649.7131 652.8017 657.2371 658.1681 876.9705 1201.4164 1213.2028 1215.2491</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">-0.266115 -0.397463 -0.296015 -0.004120 0.080020 0.081495 -0.119165 -0.272231 -0.255861 -0.254721 -0.276063 0.352067 0.331957 -0.002630 -0.265994 -0.169776 -0.138150 0.218033 -0.086602 -0.205641 0.221265 -0.182152 -0.160277 -0.097974 -0.111926 -0.132522 0.076060 0.089301 0.087188 0.104268 0.087634 0.093112 0.077662 0.092075 0.076731 0.092431 0.088481 0.089331 0.104706 0.117231 0.130940 0.115462 0.126597 0.128052 0.126586 0.128622 0.126853 0.125268 0.125970</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">8.2661 8.3975 8.2960 7.0041 5.9200 5.9185 6.1192 6.2722 6.2559 6.2547 6.2761 5.6479 5.6680 6.0026 6.2660 6.1698 6.1382 5.7820 6.0866 6.2056 5.7787 6.1822 6.1603 6.0980 6.1119 6.1325 0.9239 0.9107 0.9128 0.8957 0.9124 0.9069 0.9223 0.9079 0.9233 0.9076 0.9115 0.9107 0.8953 0.8828 0.8691 0.8845 0.8734 0.8719 0.8734 0.8714 0.8731 0.8747 0.8740</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">-0.2661 -0.3975 -0.2960 -0.0041 0.0800 0.0815 -0.1192 -0.2722 -0.2559 -0.2547 -0.2761 0.3521 0.3320 -0.0026 -0.2660 -0.1698 -0.1382 0.2180 -0.0866 -0.2056 0.2213 -0.1822 -0.1603 -0.0980 -0.1119 -0.1325 0.0761 0.0893 0.0872 0.1043 0.0876 0.0931 0.0777 0.0921 0.0767 0.0924 0.0885 0.0893 0.1047 0.1172 0.1309 0.1155 0.1266 0.1281 0.1266 0.1286 0.1269 0.1253 0.1260</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1346 2.0963 2.1127 3.1206 3.7257 3.7331 3.9318 3.9217 3.9068 3.9066 3.9225 4.1622 3.8327 3.6920 4.0303 3.9639 3.9927 3.8663 3.9541 4.0324 3.8337 4.0427 3.9708 3.9386 3.9428 3.9596 1.0337 0.9991 1.0034 1.0178 1.0063 1.0015 1.0101 1.0058 1.0101 1.0014 1.0033 0.9992 1.0164 1.0219 1.0166 1.0203 0.9996 1.0121 1.0124 1.0046 0.9992 1.0002 1.0003</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1346 2.0963 2.1127 3.1206 3.7257 3.7331 3.9318 3.9217 3.9068 3.9066 3.9225 4.1622 3.8327 3.6920 4.0303 3.9639 3.9927 3.8663 3.9541 4.0324 3.8337 4.0427 3.9708 3.9386 3.9428 3.9596 1.0337 0.9991 1.0034 1.0178 1.0063 1.0015 1.0101 1.0058 1.0101 1.0014 1.0033 0.9992 1.0164 1.0219 1.0166 1.0203 0.9996 1.0121 1.0124 1.0046 0.9992 1.0002 1.0003</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">1.1221 0.8810 1.8907 1.0130 0.9185 3.0629 0.9479 0.8816 0.9508 0.9409 0.8764 0.9422 0.9512 1.0363 1.0439 0.9909 0.9884 0.9945 0.9925 0.9951 0.9923 0.9915 0.9910 0.9951 0.9891 0.9904 0.9945 0.9028 0.9220 1.0010 1.3758 1.3898 1.3990 0.9336 1.4380 0.9658 1.3929 1.4659 0.9768 0.9707 1.4352 1.3839 1.4314 0.9698 1.4345 0.9658 1.4329 0.9723 1.4292 0.9725 0.9757</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">-0.024012765</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1132.699567096002</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">31.72552 -30.52854 1.19698 5.45482 -5.97175 -0.51693 -9.53298 8.52556 -1.00741</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.64769</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.18808</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
