<?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="-0.643452"
                        y3="1.104203"
                        z3="1.54884"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.402938"
                        y3="-1.054473"
                        z3="1.002907"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.417837"
                        y3="2.648488"
                        z3="-0.158868"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.539171"
                        y3="-1.096117"
                        z3="2.179374"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.695315"
                        y3="0.864787"
                        z3="1.281835"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.237488"
                        y3="0.14931"
                        z3="-1.342549"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.904044"
                        y3="-0.948516"
                        z3="-0.578482"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.27085"
                        y3="0.19164"
                        z3="0.176751"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.94157"
                        y3="-0.146146"
                        z3="-2.059576"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.081273"
                        y3="1.188571"
                        z3="-2.038903"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.378497"
                        y3="-1.131496"
                        z3="-0.572115"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.028074"
                        y3="-0.029757"
                        z3="0.942626"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.079231"
                        y3="-1.625973"
                        z3="0.449349"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.620304"
                        y3="1.119784"
                        z3="2.186719"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.564334"
                        y3="-1.808733"
                        z3="0.363364"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.455212"
                        y3="-2.042814"
                        z3="1.745936"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.985589"
                        y3="0.86432"
                        z3="-0.623645"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.300506"
                        y3="-0.238662"
                        z3="0.053981"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.574357"
                        y3="1.262005"
                        z3="-1.927314"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.311679"
                        y3="-1.240111"
                        z3="-0.365551"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.317622"
                        y3="0.070581"
                        z3="-2.535774"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.166088"
                        y3="-0.663156"
                        z3="-1.496455"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.948032"
                        y3="1.612668"
                        z3="0.13579"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.493179"
                        y3="-0.283129"
                        z3="1.302455"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.328111"
                        y3="-1.869572"
                        z3="-0.529042"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.934188"
                        y3="0.940646"
                        z3="0.595337"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.35532"
                        y3="-0.921145"
                        z3="-1.569285"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.150309"
                        y3="-0.487748"
                        z3="-3.07516"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.324704"
                        y3="0.752333"
                        z3="-2.133945"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.361085"
                        y3="0.853687"
                        z3="-3.040194"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.999212"
                        y3="1.412959"
                        z3="-1.495631"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.524288"
                        y3="2.120867"
                        z3="-2.144903"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.909007"
                        y3="-0.870749"
                        z3="-1.483499"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.681244"
                        y3="0.381929"
                        z3="2.98807"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.701802"
                        y3="2.121063"
                        z3="2.603833"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.841163"
                        y3="-2.856416"
                        z3="0.504567"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.075143"
                        y3="-1.244181"
                        z3="1.147491"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.962131"
                        y3="-1.48396"
                        z3="-0.597396"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.664839"
                        y3="-3.095579"
                        z3="1.951669"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.375365"
                        y3="-1.912204"
                        z3="1.762788"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.877392"
                        y3="-1.476228"
                        z3="2.580058"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.794111"
                        y3="1.624875"
                        z3="-2.600442"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.252804"
                        y3="2.108237"
                        z3="-1.777936"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.92903"
                        y3="-1.535928"
                        z3="0.485637"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.800874"
                        y3="-2.152569"
                        z3="-0.689712"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.590032"
                        y3="-0.625368"
                        z3="-2.963573"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.94533"
                        y3="0.408704"
                        z3="-3.361658"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.8995"
                        y3="0.030663"
                        z3="-1.075133"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.735708"
                        y3="-1.462132"
                        z3="-1.97347"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a13" 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 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a47" 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:-.6435,1.1042,1.5488;-.4029,-1.0545,1.0029;1.4178,2.6485,-.1589;2.5392,-1.0961,2.1794;1.6953,.8648,1.2818;-2.2375,.1493,-1.3425;-2.904,-.9485,-.5785;-2.2708,.1916,.1768;-.9416,-.1461,-2.0596;-3.0813,1.1886,-2.0389;-4.3785,-1.1315,-.5721;-1.0281,-.0298,.9426;-5.0792,-1.626,.4493;.6203,1.1198,2.1867;-6.5643,-1.8087,.3634;-4.4552,-2.0428,1.7459;2.9856,.8643,-.6236;3.3005,-.2387,.054;3.5744,1.262,-1.9273;4.3117,-1.2401,-.3656;4.3176,.0706,-2.5358;5.1661,-.6632,-1.4965;1.948,1.6127,.1358;2.4932,-.2831,1.3025;-2.3281,-1.8696,-.529;-2.9342,.9406,.5953;-.3553,-.9211,-1.5693;-1.1503,-.4877,-3.0752;-.3247,.7523,-2.1339;-3.3611,.8537,-3.0402;-3.9992,1.413,-1.4956;-2.5243,2.1209,-2.1449;-4.909,-.8707,-1.4835;.6812,.3819,2.9881;.7018,2.1211,2.6038;-6.8412,-2.8564,.5046;-7.0751,-1.2442,1.1475;-6.9621,-1.484,-.5974;-4.6648,-3.0956,1.9517;-3.3754,-1.9122,1.7628;-4.8774,-1.4762,2.5801;2.7941,1.6249,-2.6004;4.2528,2.1082,-1.7779;4.929,-1.5359,.4856;3.8009,-2.1526,-.6897;3.59,-.6254,-2.9636;4.9453,.4087,-3.3617;5.8995,.0307,-1.0751;5.7357,-1.4621,-1.9735;</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">2151.2884669892 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">1.224e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.388 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">0.334 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.739 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="-0.64345156"
                                 y3="1.10420299"
                                 z3="1.54883972">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.40293839"
                                 y3="-1.05447343"
                                 z3="1.00290679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.41783713"
                                 y3="2.6484879"
                                 z3="-0.1588682">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.53917075"
                                 y3="-1.09611655"
                                 z3="2.17937351">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.69531508"
                                 y3="0.86478683"
                                 z3="1.28183507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.23748839"
                                 y3="0.14931025"
                                 z3="-1.3425485">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.9040438"
                                 y3="-0.94851558"
                                 z3="-0.57848212">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.27084992"
                                 y3="0.19164011"
                                 z3="0.17675124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.94156956"
                                 y3="-0.14614645"
                                 z3="-2.05957638">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.08127336"
                                 y3="1.18857053"
                                 z3="-2.03890338">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.37849668"
                                 y3="-1.13149589"
                                 z3="-0.57211478">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.02807389"
                                 y3="-0.02975667"
                                 z3="0.94262639">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.0792309"
                                 y3="-1.6259731"
                                 z3="0.44934923">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.6203043"
                                 y3="1.1197844"
                                 z3="2.18671886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.56433435"
                                 y3="-1.80873343"
                                 z3="0.36336435">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.45521205"
                                 y3="-2.04281405"
                                 z3="1.74593596">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.9855886"
                                 y3="0.86432021"
                                 z3="-0.62364484">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.3005055"
                                 y3="-0.23866233"
                                 z3="0.05398109">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.57435674"
                                 y3="1.26200534"
                                 z3="-1.92731356">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.31167917"
                                 y3="-1.24011072"
                                 z3="-0.36555139">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.3176217"
                                 y3="0.07058066"
                                 z3="-2.53577449">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.16608806"
                                 y3="-0.66315561"
                                 z3="-1.49645532">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.94803162"
                                 y3="1.6126682"
                                 z3="0.13579011">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.49317866"
                                 y3="-0.28312881"
                                 z3="1.30245467">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.32811123"
                                 y3="-1.86957247"
                                 z3="-0.52904248">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.93418814"
                                 y3="0.94064643"
                                 z3="0.59533741">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.35532044"
                                 y3="-0.92114469"
                                 z3="-1.56928537">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.15030928"
                                 y3="-0.48774794"
                                 z3="-3.07515999">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.32470386"
                                 y3="0.75233302"
                                 z3="-2.13394535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.36108491"
                                 y3="0.85368654"
                                 z3="-3.04019393">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.99921245"
                                 y3="1.41295887"
                                 z3="-1.49563083">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.52428766"
                                 y3="2.12086705"
                                 z3="-2.14490298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.90900651"
                                 y3="-0.87074932"
                                 z3="-1.48349863">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.68124432"
                                 y3="0.38192879"
                                 z3="2.98807023">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.7018019"
                                 y3="2.12106338"
                                 z3="2.60383288">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.84116335"
                                 y3="-2.85641577"
                                 z3="0.50456655">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.07514328"
                                 y3="-1.24418056"
                                 z3="1.14749071">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.96213073"
                                 y3="-1.48395997"
                                 z3="-0.59739608">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.66483945"
                                 y3="-3.09557857"
                                 z3="1.95166912">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.37536542"
                                 y3="-1.91220421"
                                 z3="1.76278827">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.87739234"
                                 y3="-1.47622802"
                                 z3="2.58005789">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.79411099"
                                 y3="1.62487504"
                                 z3="-2.60044175">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.25280447"
                                 y3="2.10823729"
                                 z3="-1.77793565">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.9290297"
                                 y3="-1.53592826"
                                 z3="0.4856373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.80087403"
                                 y3="-2.15256889"
                                 z3="-0.689712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.59003243"
                                 y3="-0.62536821"
                                 z3="-2.96357337">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.94533046"
                                 y3="0.40870425"
                                 z3="-3.36165817">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.89950045"
                                 y3="0.03066327"
                                 z3="-1.07513289">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.73570842"
                                 y3="-1.46213194"
                                 z3="-1.97347001">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a13" 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 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a47" 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:-.6435,1.1042,1.5488;-.4029,-1.0545,1.0029;1.4178,2.6485,-.1589;2.5392,-1.0961,2.1794;1.6953,.8648,1.2818;-2.2375,.1493,-1.3425;-2.904,-.9485,-.5785;-2.2708,.1916,.1768;-.9416,-.1461,-2.0596;-3.0813,1.1886,-2.0389;-4.3785,-1.1315,-.5721;-1.0281,-.0298,.9426;-5.0792,-1.626,.4493;.6203,1.1198,2.1867;-6.5643,-1.8087,.3634;-4.4552,-2.0428,1.7459;2.9856,.8643,-.6236;3.3005,-.2387,.054;3.5744,1.262,-1.9273;4.3117,-1.2401,-.3656;4.3176,.0706,-2.5358;5.1661,-.6632,-1.4965;1.948,1.6127,.1358;2.4932,-.2831,1.3025;-2.3281,-1.8696,-.529;-2.9342,.9406,.5953;-.3553,-.9211,-1.5693;-1.1503,-.4877,-3.0752;-.3247,.7523,-2.1339;-3.3611,.8537,-3.0402;-3.9992,1.413,-1.4956;-2.5243,2.1209,-2.1449;-4.909,-.8707,-1.4835;.6812,.3819,2.9881;.7018,2.1211,2.6038;-6.8412,-2.8564,.5046;-7.0751,-1.2442,1.1475;-6.9621,-1.484,-.5974;-4.6648,-3.0956,1.9517;-3.3754,-1.9122,1.7628;-4.8774,-1.4762,2.5801;2.7941,1.6249,-2.6004;4.2528,2.1082,-1.7779;4.929,-1.5359,.4856;3.8009,-2.1526,-.6897;3.59,-.6254,-2.9636;4.9453,.4087,-3.3617;5.8995,.0307,-1.0751;5.7357,-1.4621,-1.9735;</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="-0.643452"
                        y3="1.104203"
                        z3="1.54884"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.402938"
                        y3="-1.054473"
                        z3="1.002907"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.417837"
                        y3="2.648488"
                        z3="-0.158868"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.539171"
                        y3="-1.096117"
                        z3="2.179374"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.695315"
                        y3="0.864787"
                        z3="1.281835"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.237488"
                        y3="0.14931"
                        z3="-1.342549"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.904044"
                        y3="-0.948516"
                        z3="-0.578482"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.27085"
                        y3="0.19164"
                        z3="0.176751"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.94157"
                        y3="-0.146146"
                        z3="-2.059576"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.081273"
                        y3="1.188571"
                        z3="-2.038903"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.378497"
                        y3="-1.131496"
                        z3="-0.572115"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.028074"
                        y3="-0.029757"
                        z3="0.942626"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.079231"
                        y3="-1.625973"
                        z3="0.449349"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.620304"
                        y3="1.119784"
                        z3="2.186719"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.564334"
                        y3="-1.808733"
                        z3="0.363364"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.455212"
                        y3="-2.042814"
                        z3="1.745936"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.985589"
                        y3="0.86432"
                        z3="-0.623645"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.300506"
                        y3="-0.238662"
                        z3="0.053981"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.574357"
                        y3="1.262005"
                        z3="-1.927314"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.311679"
                        y3="-1.240111"
                        z3="-0.365551"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.317622"
                        y3="0.070581"
                        z3="-2.535774"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.166088"
                        y3="-0.663156"
                        z3="-1.496455"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.948032"
                        y3="1.612668"
                        z3="0.13579"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.493179"
                        y3="-0.283129"
                        z3="1.302455"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.328111"
                        y3="-1.869572"
                        z3="-0.529042"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.934188"
                        y3="0.940646"
                        z3="0.595337"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.35532"
                        y3="-0.921145"
                        z3="-1.569285"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.150309"
                        y3="-0.487748"
                        z3="-3.07516"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.324704"
                        y3="0.752333"
                        z3="-2.133945"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.361085"
                        y3="0.853687"
                        z3="-3.040194"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.999212"
                        y3="1.412959"
                        z3="-1.495631"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.524288"
                        y3="2.120867"
                        z3="-2.144903"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.909007"
                        y3="-0.870749"
                        z3="-1.483499"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.681244"
                        y3="0.381929"
                        z3="2.98807"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.701802"
                        y3="2.121063"
                        z3="2.603833"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.841163"
                        y3="-2.856416"
                        z3="0.504567"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.075143"
                        y3="-1.244181"
                        z3="1.147491"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.962131"
                        y3="-1.48396"
                        z3="-0.597396"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.664839"
                        y3="-3.095579"
                        z3="1.951669"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.375365"
                        y3="-1.912204"
                        z3="1.762788"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.877392"
                        y3="-1.476228"
                        z3="2.580058"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.794111"
                        y3="1.624875"
                        z3="-2.600442"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.252804"
                        y3="2.108237"
                        z3="-1.777936"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.92903"
                        y3="-1.535928"
                        z3="0.485637"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.800874"
                        y3="-2.152569"
                        z3="-0.689712"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.590032"
                        y3="-0.625368"
                        z3="-2.963573"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.94533"
                        y3="0.408704"
                        z3="-3.361658"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.8995"
                        y3="0.030663"
                        z3="-1.075133"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.735708"
                        y3="-1.462132"
                        z3="-1.97347"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a13" 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 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a47" 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:-.6435,1.1042,1.5488;-.4029,-1.0545,1.0029;1.4178,2.6485,-.1589;2.5392,-1.0961,2.1794;1.6953,.8648,1.2818;-2.2375,.1493,-1.3425;-2.904,-.9485,-.5785;-2.2708,.1916,.1768;-.9416,-.1461,-2.0596;-3.0813,1.1886,-2.0389;-4.3785,-1.1315,-.5721;-1.0281,-.0298,.9426;-5.0792,-1.626,.4493;.6203,1.1198,2.1867;-6.5643,-1.8087,.3634;-4.4552,-2.0428,1.7459;2.9856,.8643,-.6236;3.3005,-.2387,.054;3.5744,1.262,-1.9273;4.3117,-1.2401,-.3656;4.3176,.0706,-2.5358;5.1661,-.6632,-1.4965;1.948,1.6127,.1358;2.4932,-.2831,1.3025;-2.3281,-1.8696,-.529;-2.9342,.9406,.5953;-.3553,-.9211,-1.5693;-1.1503,-.4877,-3.0752;-.3247,.7523,-2.1339;-3.3611,.8537,-3.0402;-3.9992,1.413,-1.4956;-2.5243,2.1209,-2.1449;-4.909,-.8707,-1.4835;.6812,.3819,2.9881;.7018,2.1211,2.6038;-6.8412,-2.8564,.5046;-7.0751,-1.2442,1.1475;-6.9621,-1.484,-.5974;-4.6648,-3.0956,1.9517;-3.3754,-1.9122,1.7628;-4.8774,-1.4762,2.5801;2.7941,1.6249,-2.6004;4.2528,2.1082,-1.7779;4.929,-1.5359,.4856;3.8009,-2.1526,-.6897;3.59,-.6254,-2.9636;4.9453,.4087,-3.3617;5.8995,.0307,-1.0751;5.7357,-1.4621,-1.9735;</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">-1094.85127300</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2151.28846699</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3246.13973999</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5764.64481064</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2518.50507065</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2184.94540004</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1090.09412704</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00436398</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">88.999950136830</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">88.999950136830</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">177.999900273661</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-105.971598750758</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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102.3975 102.6689 102.9995 103.1273 103.2698 103.4349 103.5718 103.7116 103.8122 104.0250 104.1444 104.3128 104.5550 104.6735 104.9529 105.2359 105.4319 105.5329 105.7547 105.9875 106.0910 106.3378 106.5025 106.6795 106.7247 106.8866 107.0290 107.3414 107.4800 107.7903 108.0074 108.1866 108.4323 108.4525 108.5127 108.7361 108.8201 108.9571 109.2402 109.4285 109.6038 109.6846 109.9092 109.9791 110.1686 110.2720 110.3672 110.4643 110.8986 110.9375 110.9570 111.2056 111.3496 111.4805 111.6214 111.6990 111.8623 112.1262 112.1791 112.2452 112.6697 112.7462 112.8056 112.9232 113.1030 113.3844 113.4737 113.5458 113.7421 113.8440 114.0676 114.1004 114.4095 114.4648 114.5769 114.6459 114.8853 114.9720 115.0565 115.1565 115.3244 115.3807 115.6132 115.6543 115.9269 116.0998 116.2512 116.3613 116.5135 116.5926 116.7585 116.8965 117.0487 117.1659 117.2873 117.3527 117.5939 117.7856 117.8736 118.0428 118.1020 118.2782 118.4609 118.6612 118.8710 119.0623 119.1952 119.3792 119.5423 119.9796 120.1232 120.1908 120.3155 120.3590 120.8031 120.9608 121.1049 121.5308 121.8044 121.8466 122.0135 122.2637 122.4003 122.7323 122.8661 122.9503 123.5049 123.7520 123.8896 124.0680 124.1672 124.5125 124.7878 125.0108 125.1135 125.2382 125.6278 125.8076 126.0066 126.0391 126.4812 126.5561 126.7813 126.8225 127.3641 127.7256 128.0305 128.1559 128.4246 128.4502 128.8251 129.0011 129.1914 129.5443 129.7528 129.8433 130.0283 130.1332 130.3456 130.4223 130.5223 130.8184 131.0137 131.3505 131.5523 131.6190 131.9196 132.0206 132.2006 132.5009 133.2559 133.4469 133.5632 133.6825 133.9943 134.0849 134.2990 134.6382 134.8261 135.0714 135.2617 135.5210 135.6086 135.7169 135.9874 136.5477 136.7230 137.4468 137.5449 138.0885 138.4535 138.5707 138.7001 138.9217 139.1919 139.4531 139.5137 139.7127 139.9174 140.3836 140.6118 140.8854 141.1285 141.2889 141.5336 141.6578 141.9920 142.3388 142.5618 142.6280 143.0324 143.2433 143.3444 143.4839 143.6220 143.8442 144.2939 144.3986 144.5360 144.6711 144.8854 145.0399 145.2372 145.3032 145.6021 145.6887 145.9500 146.1825 146.5113 146.5455 146.5719 146.7937 147.2332 147.4229 147.6376 147.8444 148.0551 148.3028 148.4664 148.5117 148.8147 148.9979 149.1966 149.6129 149.6874 149.7508 149.9980 150.0561 150.1161 150.3303 150.4877 150.5420 150.8255 150.9332 151.1601 151.2278 151.3155 151.4850 152.3723 152.4149 152.4579 152.7969 152.9166 153.0748 153.4104 153.8185 154.0835 154.4014 154.4734 154.6242 155.0970 155.2558 155.5546 155.6329 155.8742 156.1014 156.5784 156.7393 157.1783 157.4258 157.5561 157.5959 157.7732 157.7921 157.9058 158.9118 159.0374 159.2410 159.5682 159.6432 159.8050 159.9412 160.4348 160.4856 160.5760 161.2039 161.6722 162.1063 163.4084 164.7685 165.8254 166.4578 167.2290 169.1578 170.2976 172.3713 172.6341 173.0169 174.0605 176.0507 176.2172 176.9265 176.9930 178.8966 180.0016 181.0575 182.3218 182.3448 182.7097 186.2742 187.1706 188.1348 188.3428 188.9323 189.9523 192.2680 192.9430 193.3914 196.2184 196.9755 197.1835 197.3951 199.6265 199.8206 204.9832 206.5012 618.2900 621.3502 626.2971 631.7298 636.2643 638.8567 639.3690 640.0883 640.8221 642.0161 642.7131 643.4537 644.0075 644.9218 646.7586 648.4272 650.0552 650.6222 651.4741 902.5165 1200.1418 1201.3712 1203.2651 1210.4578</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">-0.253963 -0.372146 -0.313280 -0.305489 -0.118803 0.157756 -0.022739 -0.103858 -0.283699 -0.284866 -0.241901 0.319719 -0.004514 0.089476 -0.211550 -0.224825 -0.108089 -0.044884 -0.082356 -0.073463 -0.131086 -0.137583 0.224732 0.260196 0.106401 0.084314 0.094233 0.092462 0.087879 0.089708 0.083526 0.099625 0.093868 0.127505 0.120646 0.086773 0.084473 0.077807 0.088866 0.082472 0.084235 0.091090 0.094014 0.093222 0.096032 0.075621 0.078696 0.074245 0.079501</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">8.2540 8.3721 8.3133 8.3055 7.1188 5.8422 6.0227 6.1039 6.2837 6.2849 6.2419 5.6803 6.0045 5.9105 6.2115 6.2248 6.1081 6.0449 6.0824 6.0735 6.1311 6.1376 5.7753 5.7398 0.8936 0.9157 0.9058 0.9075 0.9121 0.9103 0.9165 0.9004 0.9061 0.8725 0.8794 0.9132 0.9155 0.9222 0.9111 0.9175 0.9158 0.9089 0.9060 0.9068 0.9040 0.9244 0.9213 0.9258 0.9205</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">-0.2540 -0.3721 -0.3133 -0.3055 -0.1188 0.1578 -0.0227 -0.1039 -0.2837 -0.2849 -0.2419 0.3197 -0.0045 0.0895 -0.2115 -0.2248 -0.1081 -0.0449 -0.0824 -0.0735 -0.1311 -0.1376 0.2247 0.2602 0.1064 0.0843 0.0942 0.0925 0.0879 0.0897 0.0835 0.0996 0.0939 0.1275 0.1206 0.0868 0.0845 0.0778 0.0889 0.0825 0.0842 0.0911 0.0940 0.0932 0.0960 0.0756 0.0787 0.0742 0.0795</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1331 2.1191 2.1959 2.2084 3.0664 3.7389 3.8351 3.8151 3.8944 3.9076 3.9062 4.2353 3.7313 3.9158 3.9419 3.9402 3.6417 3.5920 3.9291 3.9147 3.8960 3.9004 4.2654 4.2615 1.0238 1.0319 1.0155 1.0054 1.0066 1.0002 1.0050 1.0052 1.0089 1.0135 0.9939 0.9986 0.9991 1.0097 1.0020 1.0231 1.0008 1.0185 1.0082 1.0199 1.0083 1.0093 1.0114 1.0082 1.0115</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1331 2.1191 2.1959 2.2084 3.0664 3.7389 3.8351 3.8151 3.8944 3.9076 3.9062 4.2353 3.7313 3.9158 3.9419 3.9402 3.6417 3.5920 3.9291 3.9147 3.8960 3.9004 4.2654 4.2615 1.0238 1.0319 1.0155 1.0054 1.0066 1.0002 1.0050 1.0052 1.0089 1.0135 0.9939 0.9986 0.9991 1.0097 1.0020 1.0231 1.0008 1.0185 1.0082 1.0199 1.0083 1.0093 1.0114 1.0082 1.0115</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">1.1497 0.9211 1.9659 2.1317 2.1332 0.9247 1.0924 1.1057 0.9613 0.8718 0.9344 0.9189 0.9262 0.9562 0.9975 0.9961 1.0074 0.9873 0.9887 0.9999 0.9971 0.9950 0.9913 1.8700 0.9958 0.9637 0.9587 0.9846 0.9769 0.9837 0.9841 0.9980 0.9855 1.0008 0.9858 1.7122 0.9886 0.9454 0.9865 0.9295 0.9287 1.0001 0.9888 0.9265 0.9990 0.9898 0.9218 1.0062 1.0097 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">-0.025451796</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1094.876724794005</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-17.24219 17.51007 0.26788 -7.50259 7.60952 0.10692 -14.89248 14.04143 -0.85105</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.89860</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.28406</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
