<?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 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="49">1 1 1 1 2 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 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.429895"
                        y3="1.654298"
                        z3="0.172159"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.651779"
                        y3="1.924967"
                        z3="-1.692689"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.970247"
                        y3="2.1291"
                        z3="1.445645"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.082675"
                        y3="-0.405014"
                        z3="-1.826302"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.788405"
                        y3="1.164841"
                        z3="-0.290044"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.064442"
                        y3="1.207401"
                        z3="0.155569"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.600032"
                        y3="-0.041354"
                        z3="-0.512023"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.593113"
                        y3="0.830442"
                        z3="0.215507"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.540567"
                        y3="2.357994"
                        z3="-0.696995"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.799922"
                        y3="1.098898"
                        z3="1.470429"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.940804"
                        y3="-1.38814"
                        z3="0.013976"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.552286"
                        y3="1.526122"
                        z3="-0.564815"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.100623"
                        y3="-2.417798"
                        z3="0.12948"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.745688"
                        y3="2.124097"
                        z3="-0.460492"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.561424"
                        y3="-3.738201"
                        z3="0.669175"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.6550"
                        y3="-2.36018"
                        z3="-0.259921"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.562082"
                        y3="-0.040214"
                        z3="0.547101"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.016104"
                        y3="-0.777708"
                        z3="-0.4192"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.757735"
                        y3="-0.423257"
                        z3="1.339063"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.498593"
                        y3="-2.112576"
                        z3="-0.852606"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.464401"
                        y3="-1.599887"
                        z3="0.661639"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.474219"
                        y3="-2.664962"
                        z3="0.188247"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.785391"
                        y3="1.223388"
                        z3="0.681501"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.84578"
                        y3="-0.046213"
                        z3="-0.972882"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.531813"
                        y3="0.03197"
                        z3="-1.59534"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.25537"
                        y3="0.457821"
                        z3="1.175566"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.403787"
                        y3="3.310658"
                        z3="-0.182222"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.027297"
                        y3="2.417003"
                        z3="-1.652603"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.607697"
                        y3="2.242982"
                        z3="-0.896224"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.87071"
                        y3="0.966037"
                        z3="1.302679"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.453941"
                        y3="0.260066"
                        z3="2.074211"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.668914"
                        y3="2.008805"
                        z3="2.058075"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.977321"
                        y3="-1.53786"
                        z3="0.304858"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.057082"
                        y3="3.04933"
                        z3="0.0223"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.571915"
                        y3="2.301576"
                        z3="-1.520652"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.43133"
                        y3="-4.531265"
                        z3="-0.071505"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.974606"
                        y3="-4.03091"
                        z3="1.543775"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.611087"
                        y3="-3.720093"
                        z3="0.960269"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.012079"
                        y3="-2.464421"
                        z3="0.619012"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.405667"
                        y3="-3.190813"
                        z3="-0.924672"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.379274"
                        y3="-1.442141"
                        z3="-0.771088"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.429815"
                        y3="0.430714"
                        z3="1.448684"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.448962"
                        y3="-0.688197"
                        z3="2.355606"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.655368"
                        y3="-2.789969"
                        z3="-1.005214"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.984514"
                        y3="-2.02127"
                        z3="-1.829565"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.033499"
                        y3="-1.229995"
                        z3="-0.196205"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.189669"
                        y3="-2.03966"
                        z3="1.34778"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.90924"
                        y3="-3.039454"
                        z3="1.046767"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.011053"
                        y3="-3.519843"
                        z3="-0.225482"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
               </bondArray>
               <formula concise="C19H25NO4">
                  <atomArray count="19 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-.4299,1.6543,.1722;-1.6518,1.925,-1.6927;2.9702,2.1291,1.4456;1.0827,-.405,-1.8263;1.7884,1.1648,-.29;-4.0644,1.2074,.1556;-3.6,-.0414,-.512;-2.5931,.8304,.2155;-4.5406,2.358,-.697;-4.7999,1.0989,1.4704;-3.9408,-1.3881,.014;-1.5523,1.5261,-.5648;-3.1006,-2.4178,.1295;.7457,2.1241,-.4605;-3.5614,-3.7382,.6692;-1.655,-2.3602,-.2599;3.5621,-.0402,.5471;3.0161,-.7777,-.4192;4.7577,-.4233,1.3391;3.4986,-2.1126,-.8526;5.4644,-1.5999,.6616;4.4742,-2.665,.1882;2.7854,1.2234,.6815;1.8458,-.0462,-.9729;-3.5318,.032,-1.5953;-2.2554,.4578,1.1756;-4.4038,3.3107,-.1822;-4.0273,2.417,-1.6526;-5.6077,2.243,-.8962;-5.8707,.966,1.3027;-4.4539,.2601,2.0742;-4.6689,2.0088,2.0581;-4.9773,-1.5379,.3049;1.0571,3.0493,.0223;.5719,2.3016,-1.5207;-3.4313,-4.5313,-.0715;-2.9746,-4.0309,1.5438;-4.6111,-3.7201,.9603;-1.0121,-2.4644,.619;-1.4057,-3.1908,-.9247;-1.3793,-1.4421,-.7711;5.4298,.4307,1.4487;4.449,-.6882,2.3556;2.6554,-2.79,-1.0052;3.9845,-2.0213,-1.8296;6.0335,-1.23,-.1962;6.1897,-2.0397,1.3478;3.9092,-3.0395,1.0468;5.0111,-3.5198,-.2255;</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">1451</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">178</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1094</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2113.4209599057 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">20</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">1.442e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.308 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">0.319 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.637 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="-0.42989521"
                                 y3="1.6542983"
                                 z3="0.1721588">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.65177937"
                                 y3="1.92496689"
                                 z3="-1.69268853">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.97024689"
                                 y3="2.1290996"
                                 z3="1.44564472">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.08267487"
                                 y3="-0.4050137"
                                 z3="-1.82630166">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.78840505"
                                 y3="1.16484117"
                                 z3="-0.29004386">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.06444205"
                                 y3="1.20740092"
                                 z3="0.15556865">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.60003244"
                                 y3="-0.0413537"
                                 z3="-0.51202329">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.5931131"
                                 y3="0.83044242"
                                 z3="0.21550709">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.54056668"
                                 y3="2.35799386"
                                 z3="-0.6969949">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.79992189"
                                 y3="1.09889836"
                                 z3="1.47042918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.94080419"
                                 y3="-1.38813951"
                                 z3="0.01397625">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.55228593"
                                 y3="1.52612231"
                                 z3="-0.56481513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.10062286"
                                 y3="-2.41779763"
                                 z3="0.1294803">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.74568829"
                                 y3="2.12409692"
                                 z3="-0.46049176">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.56142397"
                                 y3="-3.73820073"
                                 z3="0.6691746">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.65499968"
                                 y3="-2.36017962"
                                 z3="-0.25992083">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.56208158"
                                 y3="-0.04021444"
                                 z3="0.54710057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.01610439"
                                 y3="-0.77770831"
                                 z3="-0.41919958">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.75773471"
                                 y3="-0.42325693"
                                 z3="1.33906318">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.49859296"
                                 y3="-2.11257622"
                                 z3="-0.85260616">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.46440056"
                                 y3="-1.59988724"
                                 z3="0.66163926">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.47421877"
                                 y3="-2.66496243"
                                 z3="0.18824694">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.78539065"
                                 y3="1.22338766"
                                 z3="0.68150128">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.8457803"
                                 y3="-0.04621347"
                                 z3="-0.97288179">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.53181319"
                                 y3="0.03196962"
                                 z3="-1.59534033">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.25536994"
                                 y3="0.45782077"
                                 z3="1.17556556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.40378749"
                                 y3="3.31065781"
                                 z3="-0.18222164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.0272973"
                                 y3="2.41700309"
                                 z3="-1.65260279">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.60769652"
                                 y3="2.24298238"
                                 z3="-0.89622432">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.87071038"
                                 y3="0.96603735"
                                 z3="1.30267878">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.4539413"
                                 y3="0.26006596"
                                 z3="2.07421123">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.66891377"
                                 y3="2.00880463"
                                 z3="2.05807495">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.97732058"
                                 y3="-1.53785958"
                                 z3="0.30485792">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.05708222"
                                 y3="3.04933002"
                                 z3="0.02229962">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.57191482"
                                 y3="2.30157637"
                                 z3="-1.52065241">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.43132964"
                                 y3="-4.53126458"
                                 z3="-0.07150493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.97460603"
                                 y3="-4.03090962"
                                 z3="1.54377546">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.61108677"
                                 y3="-3.72009265"
                                 z3="0.96026902">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.0120793"
                                 y3="-2.46442141"
                                 z3="0.61901161">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.40566678"
                                 y3="-3.19081309"
                                 z3="-0.92467214">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.37927431"
                                 y3="-1.44214087"
                                 z3="-0.77108837">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.42981523"
                                 y3="0.4307141"
                                 z3="1.44868361">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.44896203"
                                 y3="-0.68819675"
                                 z3="2.35560612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.65536849"
                                 y3="-2.78996939"
                                 z3="-1.00521414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.98451377"
                                 y3="-2.02126992"
                                 z3="-1.82956492">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.03349932"
                                 y3="-1.22999454"
                                 z3="-0.19620493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.18966905"
                                 y3="-2.03965961"
                                 z3="1.34777993">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.90924018"
                                 y3="-3.03945386"
                                 z3="1.04676682">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.01105256"
                                 y3="-3.51984323"
                                 z3="-0.22548243">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                        </bondArray>
                        <formula concise="C19H25NO4">
                           <atomArray count="19 25 1 4" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-.4299,1.6543,.1722;-1.6518,1.925,-1.6927;2.9702,2.1291,1.4456;1.0827,-.405,-1.8263;1.7884,1.1648,-.29;-4.0644,1.2074,.1556;-3.6,-.0414,-.512;-2.5931,.8304,.2155;-4.5406,2.358,-.697;-4.7999,1.0989,1.4704;-3.9408,-1.3881,.014;-1.5523,1.5261,-.5648;-3.1006,-2.4178,.1295;.7457,2.1241,-.4605;-3.5614,-3.7382,.6692;-1.655,-2.3602,-.2599;3.5621,-.0402,.5471;3.0161,-.7777,-.4192;4.7577,-.4233,1.3391;3.4986,-2.1126,-.8526;5.4644,-1.5999,.6616;4.4742,-2.665,.1882;2.7854,1.2234,.6815;1.8458,-.0462,-.9729;-3.5318,.032,-1.5953;-2.2554,.4578,1.1756;-4.4038,3.3107,-.1822;-4.0273,2.417,-1.6526;-5.6077,2.243,-.8962;-5.8707,.966,1.3027;-4.4539,.2601,2.0742;-4.6689,2.0088,2.0581;-4.9773,-1.5379,.3049;1.0571,3.0493,.0223;.5719,2.3016,-1.5207;-3.4313,-4.5313,-.0715;-2.9746,-4.0309,1.5438;-4.6111,-3.7201,.9603;-1.0121,-2.4644,.619;-1.4057,-3.1908,-.9247;-1.3793,-1.4421,-.7711;5.4298,.4307,1.4487;4.449,-.6882,2.3556;2.6554,-2.79,-1.0052;3.9845,-2.0213,-1.8296;6.0335,-1.23,-.1962;6.1897,-2.0397,1.3478;3.9092,-3.0395,1.0468;5.0111,-3.5198,-.2255;</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="-0.429895"
                        y3="1.654298"
                        z3="0.172159"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.651779"
                        y3="1.924967"
                        z3="-1.692689"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.970247"
                        y3="2.1291"
                        z3="1.445645"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.082675"
                        y3="-0.405014"
                        z3="-1.826302"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.788405"
                        y3="1.164841"
                        z3="-0.290044"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.064442"
                        y3="1.207401"
                        z3="0.155569"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.600032"
                        y3="-0.041354"
                        z3="-0.512023"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.593113"
                        y3="0.830442"
                        z3="0.215507"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.540567"
                        y3="2.357994"
                        z3="-0.696995"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.799922"
                        y3="1.098898"
                        z3="1.470429"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.940804"
                        y3="-1.38814"
                        z3="0.013976"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.552286"
                        y3="1.526122"
                        z3="-0.564815"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.100623"
                        y3="-2.417798"
                        z3="0.12948"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.745688"
                        y3="2.124097"
                        z3="-0.460492"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.561424"
                        y3="-3.738201"
                        z3="0.669175"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.6550"
                        y3="-2.36018"
                        z3="-0.259921"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.562082"
                        y3="-0.040214"
                        z3="0.547101"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.016104"
                        y3="-0.777708"
                        z3="-0.4192"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.757735"
                        y3="-0.423257"
                        z3="1.339063"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.498593"
                        y3="-2.112576"
                        z3="-0.852606"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.464401"
                        y3="-1.599887"
                        z3="0.661639"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.474219"
                        y3="-2.664962"
                        z3="0.188247"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.785391"
                        y3="1.223388"
                        z3="0.681501"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.84578"
                        y3="-0.046213"
                        z3="-0.972882"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.531813"
                        y3="0.03197"
                        z3="-1.59534"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.25537"
                        y3="0.457821"
                        z3="1.175566"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.403787"
                        y3="3.310658"
                        z3="-0.182222"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.027297"
                        y3="2.417003"
                        z3="-1.652603"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.607697"
                        y3="2.242982"
                        z3="-0.896224"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.87071"
                        y3="0.966037"
                        z3="1.302679"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.453941"
                        y3="0.260066"
                        z3="2.074211"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.668914"
                        y3="2.008805"
                        z3="2.058075"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.977321"
                        y3="-1.53786"
                        z3="0.304858"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.057082"
                        y3="3.04933"
                        z3="0.0223"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.571915"
                        y3="2.301576"
                        z3="-1.520652"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.43133"
                        y3="-4.531265"
                        z3="-0.071505"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.974606"
                        y3="-4.03091"
                        z3="1.543775"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.611087"
                        y3="-3.720093"
                        z3="0.960269"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.012079"
                        y3="-2.464421"
                        z3="0.619012"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.405667"
                        y3="-3.190813"
                        z3="-0.924672"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.379274"
                        y3="-1.442141"
                        z3="-0.771088"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.429815"
                        y3="0.430714"
                        z3="1.448684"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.448962"
                        y3="-0.688197"
                        z3="2.355606"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.655368"
                        y3="-2.789969"
                        z3="-1.005214"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.984514"
                        y3="-2.02127"
                        z3="-1.829565"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.033499"
                        y3="-1.229995"
                        z3="-0.196205"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.189669"
                        y3="-2.03966"
                        z3="1.34778"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.90924"
                        y3="-3.039454"
                        z3="1.046767"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.011053"
                        y3="-3.519843"
                        z3="-0.225482"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
               </bondArray>
               <formula concise="C19H25NO4">
                  <atomArray count="19 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-.4299,1.6543,.1722;-1.6518,1.925,-1.6927;2.9702,2.1291,1.4456;1.0827,-.405,-1.8263;1.7884,1.1648,-.29;-4.0644,1.2074,.1556;-3.6,-.0414,-.512;-2.5931,.8304,.2155;-4.5406,2.358,-.697;-4.7999,1.0989,1.4704;-3.9408,-1.3881,.014;-1.5523,1.5261,-.5648;-3.1006,-2.4178,.1295;.7457,2.1241,-.4605;-3.5614,-3.7382,.6692;-1.655,-2.3602,-.2599;3.5621,-.0402,.5471;3.0161,-.7777,-.4192;4.7577,-.4233,1.3391;3.4986,-2.1126,-.8526;5.4644,-1.5999,.6616;4.4742,-2.665,.1882;2.7854,1.2234,.6815;1.8458,-.0462,-.9729;-3.5318,.032,-1.5953;-2.2554,.4578,1.1756;-4.4038,3.3107,-.1822;-4.0273,2.417,-1.6526;-5.6077,2.243,-.8962;-5.8707,.966,1.3027;-4.4539,.2601,2.0742;-4.6689,2.0088,2.0581;-4.9773,-1.5379,.3049;1.0571,3.0493,.0223;.5719,2.3016,-1.5207;-3.4313,-4.5313,-.0715;-2.9746,-4.0309,1.5438;-4.6111,-3.7201,.9603;-1.0121,-2.4644,.619;-1.4057,-3.1908,-.9247;-1.3793,-1.4421,-.7711;5.4298,.4307,1.4487;4.449,-.6882,2.3556;2.6554,-2.79,-1.0052;3.9845,-2.0213,-1.8296;6.0335,-1.23,-.1962;6.1897,-2.0397,1.3478;3.9092,-3.0395,1.0468;5.0111,-3.5198,-.2255;</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">-1094.85391597</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2113.42095991</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3208.27487587</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5688.76239950</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2480.48752363</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2184.94444912</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1090.09053315</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00436971</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">89.000082255475</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">89.000082255475</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">178.000164510949</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-105.970888661480</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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102.7176 102.8286 102.8990 103.0494 103.1748 103.2143 103.4834 103.5497 103.6362 103.9362 104.0701 104.2549 104.5165 104.5377 104.8625 105.0479 105.2622 105.4226 105.6404 105.9240 106.0167 106.1975 106.5300 106.5470 106.7372 106.8463 107.0140 107.0403 107.1638 107.4030 107.5878 107.9722 108.2743 108.3120 108.4488 108.6076 108.7342 108.8357 109.1833 109.3488 109.4092 109.7400 109.8560 109.9324 110.0461 110.1231 110.2969 110.4637 110.6130 110.7265 110.9599 111.0459 111.2922 111.4927 111.5189 111.7180 111.8026 111.9570 112.0751 112.1992 112.2291 112.4866 112.6797 112.8244 113.2133 113.3157 113.4268 113.5004 113.6380 113.7854 114.1035 114.2153 114.3241 114.5129 114.5810 114.8194 114.8506 114.8905 114.9942 115.1015 115.1609 115.3719 115.5047 115.5964 115.7458 115.8933 116.0683 116.1688 116.3306 116.4169 116.6723 116.8911 116.9789 117.0264 117.2126 117.2593 117.4389 117.6996 117.7835 117.9732 118.0326 118.1073 118.3895 118.5697 118.7384 118.8401 119.0493 119.2789 119.4681 119.8144 119.9228 120.1212 120.4578 120.6932 120.8372 120.9083 121.0242 121.5378 121.8467 122.0032 122.1106 122.2241 122.3530 122.5218 122.8788 122.9870 123.5275 123.5746 123.6563 124.0073 124.2497 124.4455 124.8367 125.0864 125.1301 125.4430 125.7162 125.8351 125.8904 126.0572 126.4868 126.6181 126.9511 127.0901 127.1540 127.5943 127.8100 128.0924 128.2936 128.4529 128.7348 129.1436 129.2636 129.3549 129.5212 129.7958 129.9525 130.1040 130.2626 130.4844 130.8508 130.9669 131.1319 131.3777 131.4131 131.6550 131.6768 132.0776 132.4509 132.6183 133.2956 133.3935 133.5024 133.7210 133.7883 133.9241 134.0176 134.2651 134.7907 134.9439 135.1268 135.1638 135.4766 135.8602 136.0214 136.3801 137.0207 137.2040 137.3891 137.5484 138.1906 138.4488 138.7389 138.8751 138.9279 139.1610 139.3433 139.4329 140.1454 140.2061 140.5866 140.8915 141.1624 141.1987 141.4578 141.7026 142.0821 142.3154 142.6768 142.7243 142.8747 143.1259 143.2719 143.3533 143.5030 143.6844 144.0584 144.3368 144.6381 144.7761 144.7916 145.1245 145.2116 145.3911 145.4986 145.6878 145.9440 146.1878 146.3725 146.4254 146.6440 146.8353 146.9636 147.2297 147.4760 147.7153 147.8212 148.3709 148.5227 148.5810 148.9028 149.0039 149.4157 149.6159 149.8414 149.8723 150.0654 150.0934 150.2345 150.3211 150.3900 150.6126 150.8550 150.9154 150.9846 151.2618 151.5522 151.8203 152.0915 152.2559 152.4051 152.6602 152.9151 153.0719 153.1002 153.4214 153.8666 154.0593 154.3453 154.5257 154.7698 154.9022 155.3502 155.7365 155.8543 156.1809 156.4533 156.7327 156.8272 157.3749 157.4330 157.6053 157.6467 158.0089 158.0894 158.9145 159.1640 159.3906 159.4834 159.5935 159.8294 159.9496 160.0943 160.3170 160.7715 161.3758 161.7651 162.2277 163.2711 164.4035 165.6464 166.5508 166.6995 168.7681 171.0157 171.7504 171.9940 173.5301 173.7334 176.0466 176.4815 176.7632 177.1301 178.8822 179.7016 180.7641 181.9964 182.6637 183.6195 184.6890 186.9038 187.8770 188.3590 189.2378 189.5238 192.8017 193.1293 195.2673 196.2369 196.7892 197.1333 197.1825 198.7736 199.7270 204.6481 207.2153 617.6893 621.0064 625.9112 631.2959 635.7597 639.2239 639.3168 640.4512 640.9981 641.8380 642.5834 642.9738 644.1725 644.7645 646.7056 647.9326 649.7183 650.7076 651.6078 903.0053 1199.3312 1200.8169 1201.4187 1210.3474</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 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="49">-0.273222 -0.378813 -0.319935 -0.321799 -0.108302 0.132651 -0.009453 -0.143754 -0.262105 -0.267829 -0.247167 0.359151 0.001562 0.069278 -0.213911 -0.222616 -0.101210 -0.066334 -0.075516 -0.074929 -0.136024 -0.134974 0.269641 0.246740 0.108167 0.089839 0.083309 0.104041 0.081986 0.088275 0.085289 0.092312 0.092532 0.113649 0.139821 0.087829 0.082704 0.078566 0.080620 0.088434 0.094916 0.094363 0.093132 0.093390 0.093144 0.076364 0.080247 0.075774 0.080170</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 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="49">8.2732 8.3788 8.3199 8.3218 7.1083 5.8673 6.0095 6.1438 6.2621 6.2678 6.2472 5.6408 5.9984 5.9307 6.2139 6.2226 6.1012 6.0663 6.0755 6.0749 6.1360 6.1350 5.7304 5.7533 0.8918 0.9102 0.9167 0.8960 0.9180 0.9117 0.9147 0.9077 0.9075 0.8864 0.8602 0.9122 0.9173 0.9214 0.9194 0.9116 0.9051 0.9056 0.9069 0.9066 0.9069 0.9236 0.9198 0.9242 0.9198</array>
                     <array dataType="xsd:double" dictRef="o:za" size="49">8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="49">-0.2732 -0.3788 -0.3199 -0.3218 -0.1083 0.1327 -0.0095 -0.1438 -0.2621 -0.2678 -0.2472 0.3592 0.0016 0.0693 -0.2139 -0.2226 -0.1012 -0.0663 -0.0755 -0.0749 -0.1360 -0.1350 0.2696 0.2467 0.1082 0.0898 0.0833 0.1040 0.0820 0.0883 0.0853 0.0923 0.0925 0.1136 0.1398 0.0878 0.0827 0.0786 0.0806 0.0884 0.0949 0.0944 0.0931 0.0934 0.0931 0.0764 0.0802 0.0758 0.0802</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.0993 2.1251 2.1954 2.1828 3.0918 3.7254 3.8141 3.8540 3.9057 3.9070 3.9042 4.1670 3.7453 3.8788 3.9418 3.9415 3.6523 3.6153 3.9226 3.9284 3.8979 3.8979 4.2784 4.2644 1.0239 1.0308 1.0025 1.0227 1.0015 1.0021 1.0054 1.0060 1.0101 1.0120 1.0158 0.9987 0.9989 1.0100 0.9996 1.0038 1.0144 1.0192 1.0083 1.0186 1.0081 1.0084 1.0119 1.0086 1.0118</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.0993 2.1251 2.1954 2.1828 3.0918 3.7254 3.8141 3.8540 3.9057 3.9070 3.9042 4.1670 3.7453 3.8788 3.9418 3.9415 3.6523 3.6153 3.9226 3.9284 3.8979 3.8979 4.2784 4.2644 1.0239 1.0308 1.0025 1.0227 1.0015 1.0021 1.0054 1.0060 1.0101 1.0120 1.0158 0.9987 0.9989 1.0100 0.9996 1.0038 1.0144 1.0192 1.0083 1.0186 1.0081 1.0084 1.0119 1.0086 1.0118</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">1.1306 0.9024 1.9575 2.1174 2.0986 0.9481 1.1055 1.1194 0.9590 0.8721 0.9554 0.9255 0.9010 0.9548 1.0044 1.0164 1.0183 0.9929 0.9847 0.9911 0.9961 0.9916 0.9924 1.8688 0.9987 0.9640 0.9640 0.9771 0.9815 0.9865 0.9827 0.9967 0.9823 0.9875 0.9935 1.7148 0.9832 0.9617 0.9840 0.9460 0.9281 1.0012 0.9877 0.9282 1.0020 0.9877 0.9213 1.0061 1.0095 1.0059 1.0095</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 11 0 13 1 11 2 22 3 23 4 13 4 22 4 23 5 6 5 7 5 8 5 9 6 7 6 10 6 24 7 11 7 25 8 26 8 27 8 28 9 29 9 30 9 31 10 12 10 32 12 14 12 15 13 33 13 34 14 35 14 36 14 37 15 38 15 39 15 40 16 17 16 18 16 22 17 19 17 23 18 20 18 41 18 42 19 21 19 43 19 44 20 21 20 45 20 46 21 47 21 48</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.024068849</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1094.877984816458</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-14.47639 15.36884 0.89246 -17.18732 15.95570 -1.23162 5.95135 -5.28949 0.66185</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.65874</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.21618</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
