<?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="1.1609"
                        y3="-1.321837"
                        z3="-0.585372"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.645758"
                        y3="-2.619154"
                        z3="-1.627226"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.542333"
                        y3="-0.763422"
                        z3="-2.631827"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.089578"
                        y3="-1.725402"
                        z3="1.788053"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.09641"
                        y3="-1.580902"
                        z3="-0.516855"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.597912"
                        y3="0.059517"
                        z3="0.606954"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.02017"
                        y3="0.921513"
                        z3="-0.472327"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.363252"
                        y3="-0.52583"
                        z3="-0.776746"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.049715"
                        y3="0.283116"
                        z3="0.963039"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.77027"
                        y3="-0.390569"
                        z3="1.787636"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.632596"
                        y3="1.455329"
                        z3="-0.498996"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.381787"
                        y3="-1.599925"
                        z3="-1.047804"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.106404"
                        y3="2.29964"
                        z3="0.38857"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.120297"
                        y3="-2.264103"
                        z3="-0.789439"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.295842"
                        y3="2.809513"
                        z3="0.230817"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.829748"
                        y3="2.813421"
                        z3="1.595889"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.768917"
                        y3="-0.006517"
                        z3="-0.689372"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.629165"
                        y3="-0.279497"
                        z3="0.607536"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.754334"
                        y3="0.945034"
                        z3="-1.259955"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.417997"
                        y3="0.342147"
                        z3="1.700012"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.797533"
                        y3="1.300951"
                        z3="-0.198841"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.154724"
                        y3="1.571176"
                        z3="1.161746"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.762645"
                        y3="-0.790068"
                        z3="-1.453406"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.533209"
                        y3="-1.271375"
                        z3="0.770793"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.737378"
                        y3="1.602268"
                        z3="-0.928271"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.261725"
                        y3="-0.684152"
                        z3="-1.361791"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.144693"
                        y3="1.070143"
                        z3="1.714524"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.495741"
                        y3="-0.623716"
                        z3="1.374971"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.643183"
                        y3="0.580358"
                        z3="0.097502"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.050101"
                        y3="-1.402291"
                        z3="2.087327"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.965623"
                        y3="0.261426"
                        z3="2.640478"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.700339"
                        y3="-0.376432"
                        z3="1.605078"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.028262"
                        y3="1.180204"
                        z3="-1.357089"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.230026"
                        y3="-3.106419"
                        z3="-0.106295"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.110198"
                        y3="-2.628707"
                        z3="-1.816084"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.319521"
                        y3="3.901566"
                        z3="0.198039"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.768234"
                        y3="2.435215"
                        z3="-0.67728"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.91762"
                        y3="2.509268"
                        z3="1.079521"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.347629"
                        y3="2.473948"
                        z3="2.516204"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.872113"
                        y3="2.504589"
                        z3="1.629711"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.806475"
                        y3="3.905822"
                        z3="1.617914"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.229158"
                        y3="1.842409"
                        z3="-1.604747"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.224672"
                        y3="0.519486"
                        z3="-2.149328"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.125777"
                        y3="-0.390263"
                        z3="2.101536"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.763485"
                        y3="0.60701"
                        z3="2.53365"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.371377"
                        y3="2.170464"
                        z3="-0.522528"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.510416"
                        y3="0.476477"
                        z3="-0.105587"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.91193"
                        y3="1.891647"
                        z3="1.878625"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.446944"
                        y3="2.400254"
                        z3="1.066385"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" 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 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a48" 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:1.1609,-1.3218,-.5854;2.6458,-2.6192,-1.6272;-1.5423,-.7634,-2.6318;-1.0896,-1.7254,1.7881;-1.0964,-1.5809,-.5169;3.5979,.0595,.607;3.0202,.9215,-.4723;3.3633,-.5258,-.7767;5.0497,.2831,.963;2.7703,-.3906,1.7876;1.6326,1.4553,-.499;2.3818,-1.5999,-1.0478;1.1064,2.2996,.3886;.1203,-2.2641,-.7894;-.2958,2.8095,.2308;1.8297,2.8134,1.5959;-2.7689,-.0065,-.6894;-2.6292,-.2795,.6075;-3.7543,.945,-1.26;-3.418,.3421,1.7;-4.7975,1.301,-.1988;-4.1547,1.5712,1.1617;-1.7626,-.7901,-1.4534;-1.5332,-1.2714,.7708;3.7374,1.6023,-.9283;4.2617,-.6842,-1.3618;5.1447,1.0701,1.7145;5.4957,-.6237,1.375;5.6432,.5804,.0975;3.0501,-1.4023,2.0873;2.9656,.2614,2.6405;1.7003,-.3764,1.6051;1.0283,1.1802,-1.3571;.23,-3.1064,-.1063;.1102,-2.6287,-1.8161;-.3195,3.9016,.198;-.7682,2.4352,-.6773;-.9176,2.5093,1.0795;1.3476,2.4739,2.5162;2.8721,2.5046,1.6297;1.8065,3.9058,1.6179;-3.2292,1.8424,-1.6047;-4.2247,.5195,-2.1493;-4.1258,-.3903,2.1015;-2.7635,.607,2.5337;-5.3714,2.1705,-.5225;-5.5104,.4765,-.1056;-4.9119,1.8916,1.8786;-3.4469,2.4003,1.0664;</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">2223.7641937514 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">1.369e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.275 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">0.223 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.508 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="1.16089954"
                                 y3="-1.32183683"
                                 z3="-0.58537222">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.64575801"
                                 y3="-2.6191537"
                                 z3="-1.62722604">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.54233261"
                                 y3="-0.76342204"
                                 z3="-2.63182689">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.08957795"
                                 y3="-1.72540215"
                                 z3="1.78805263">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.09640997"
                                 y3="-1.58090173"
                                 z3="-0.5168554">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.59791225"
                                 y3="0.05951655"
                                 z3="0.60695385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.02016965"
                                 y3="0.9215134"
                                 z3="-0.47232745">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.36325247"
                                 y3="-0.52582971"
                                 z3="-0.77674613">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.04971482"
                                 y3="0.28311632"
                                 z3="0.96303866">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.77027034"
                                 y3="-0.39056874"
                                 z3="1.78763586">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.63259574"
                                 y3="1.45532923"
                                 z3="-0.49899645">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.38178707"
                                 y3="-1.59992531"
                                 z3="-1.04780438">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.10640377"
                                 y3="2.29964018"
                                 z3="0.38857036">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.12029745"
                                 y3="-2.26410276"
                                 z3="-0.78943922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.29584167"
                                 y3="2.80951281"
                                 z3="0.23081719">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.82974816"
                                 y3="2.81342124"
                                 z3="1.59588866">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.76891677"
                                 y3="-0.00651665"
                                 z3="-0.68937191">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.62916528"
                                 y3="-0.27949694"
                                 z3="0.60753645">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.75433449"
                                 y3="0.94503404"
                                 z3="-1.25995518">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.41799671"
                                 y3="0.34214656"
                                 z3="1.70001216">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.7975327"
                                 y3="1.30095118"
                                 z3="-0.19884077">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.15472424"
                                 y3="1.5711759"
                                 z3="1.16174588">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.76264515"
                                 y3="-0.79006824"
                                 z3="-1.45340602">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.53320921"
                                 y3="-1.27137535"
                                 z3="0.77079274">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.73737803"
                                 y3="1.60226784"
                                 z3="-0.92827139">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.26172475"
                                 y3="-0.68415154"
                                 z3="-1.36179098">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.14469268"
                                 y3="1.07014323"
                                 z3="1.71452444">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.49574142"
                                 y3="-0.62371647"
                                 z3="1.37497052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.64318283"
                                 y3="0.58035796"
                                 z3="0.09750245">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.05010104"
                                 y3="-1.40229147"
                                 z3="2.08732714">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.96562268"
                                 y3="0.2614263"
                                 z3="2.64047825">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.70033875"
                                 y3="-0.3764316"
                                 z3="1.6050778">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.02826209"
                                 y3="1.1802037"
                                 z3="-1.35708884">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.23002578"
                                 y3="-3.10641923"
                                 z3="-0.10629515">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.11019827"
                                 y3="-2.6287067"
                                 z3="-1.81608418">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.31952135"
                                 y3="3.90156622"
                                 z3="0.19803909">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.7682341"
                                 y3="2.43521543"
                                 z3="-0.67727968">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.91762047"
                                 y3="2.50926841"
                                 z3="1.07952113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.34762922"
                                 y3="2.47394784"
                                 z3="2.51620375">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.87211268"
                                 y3="2.50458909"
                                 z3="1.62971067">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.80647533"
                                 y3="3.905822"
                                 z3="1.61791354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.2291581"
                                 y3="1.84240858"
                                 z3="-1.60474657">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.2246724"
                                 y3="0.51948646"
                                 z3="-2.14932794">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.12577749"
                                 y3="-0.39026347"
                                 z3="2.1015356">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.76348525"
                                 y3="0.60700996"
                                 z3="2.53364994">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.37137738"
                                 y3="2.1704641"
                                 z3="-0.52252756">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.51041628"
                                 y3="0.47647688"
                                 z3="-0.10558693">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.91193016"
                                 y3="1.89164724"
                                 z3="1.87862494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.44694389"
                                 y3="2.40025448"
                                 z3="1.06638493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" 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 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a48" 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:1.1609,-1.3218,-.5854;2.6458,-2.6192,-1.6272;-1.5423,-.7634,-2.6318;-1.0896,-1.7254,1.7881;-1.0964,-1.5809,-.5169;3.5979,.0595,.607;3.0202,.9215,-.4723;3.3633,-.5258,-.7767;5.0497,.2831,.963;2.7703,-.3906,1.7876;1.6326,1.4553,-.499;2.3818,-1.5999,-1.0478;1.1064,2.2996,.3886;.1203,-2.2641,-.7894;-.2958,2.8095,.2308;1.8297,2.8134,1.5959;-2.7689,-.0065,-.6894;-2.6292,-.2795,.6075;-3.7543,.945,-1.26;-3.418,.3421,1.7;-4.7975,1.301,-.1988;-4.1547,1.5712,1.1617;-1.7626,-.7901,-1.4534;-1.5332,-1.2714,.7708;3.7374,1.6023,-.9283;4.2617,-.6842,-1.3618;5.1447,1.0701,1.7145;5.4957,-.6237,1.375;5.6432,.5804,.0975;3.0501,-1.4023,2.0873;2.9656,.2614,2.6405;1.7003,-.3764,1.6051;1.0283,1.1802,-1.3571;.23,-3.1064,-.1063;.1102,-2.6287,-1.8161;-.3195,3.9016,.198;-.7682,2.4352,-.6773;-.9176,2.5093,1.0795;1.3476,2.4739,2.5162;2.8721,2.5046,1.6297;1.8065,3.9058,1.6179;-3.2292,1.8424,-1.6047;-4.2247,.5195,-2.1493;-4.1258,-.3903,2.1015;-2.7635,.607,2.5336;-5.3714,2.1705,-.5225;-5.5104,.4765,-.1056;-4.9119,1.8916,1.8786;-3.4469,2.4003,1.0664;</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="1.1609"
                        y3="-1.321837"
                        z3="-0.585372"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.645758"
                        y3="-2.619154"
                        z3="-1.627226"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.542333"
                        y3="-0.763422"
                        z3="-2.631827"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.089578"
                        y3="-1.725402"
                        z3="1.788053"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.09641"
                        y3="-1.580902"
                        z3="-0.516855"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.597912"
                        y3="0.059517"
                        z3="0.606954"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.02017"
                        y3="0.921513"
                        z3="-0.472327"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.363252"
                        y3="-0.52583"
                        z3="-0.776746"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.049715"
                        y3="0.283116"
                        z3="0.963039"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.77027"
                        y3="-0.390569"
                        z3="1.787636"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.632596"
                        y3="1.455329"
                        z3="-0.498996"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.381787"
                        y3="-1.599925"
                        z3="-1.047804"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.106404"
                        y3="2.29964"
                        z3="0.38857"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.120297"
                        y3="-2.264103"
                        z3="-0.789439"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.295842"
                        y3="2.809513"
                        z3="0.230817"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.829748"
                        y3="2.813421"
                        z3="1.595889"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.768917"
                        y3="-0.006517"
                        z3="-0.689372"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.629165"
                        y3="-0.279497"
                        z3="0.607536"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.754334"
                        y3="0.945034"
                        z3="-1.259955"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.417997"
                        y3="0.342147"
                        z3="1.700012"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.797533"
                        y3="1.300951"
                        z3="-0.198841"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.154724"
                        y3="1.571176"
                        z3="1.161746"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.762645"
                        y3="-0.790068"
                        z3="-1.453406"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.533209"
                        y3="-1.271375"
                        z3="0.770793"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.737378"
                        y3="1.602268"
                        z3="-0.928271"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.261725"
                        y3="-0.684152"
                        z3="-1.361791"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.144693"
                        y3="1.070143"
                        z3="1.714524"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.495741"
                        y3="-0.623716"
                        z3="1.374971"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.643183"
                        y3="0.580358"
                        z3="0.097502"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.050101"
                        y3="-1.402291"
                        z3="2.087327"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.965623"
                        y3="0.261426"
                        z3="2.640478"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.700339"
                        y3="-0.376432"
                        z3="1.605078"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.028262"
                        y3="1.180204"
                        z3="-1.357089"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.230026"
                        y3="-3.106419"
                        z3="-0.106295"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.110198"
                        y3="-2.628707"
                        z3="-1.816084"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.319521"
                        y3="3.901566"
                        z3="0.198039"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.768234"
                        y3="2.435215"
                        z3="-0.67728"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.91762"
                        y3="2.509268"
                        z3="1.079521"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.347629"
                        y3="2.473948"
                        z3="2.516204"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.872113"
                        y3="2.504589"
                        z3="1.629711"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.806475"
                        y3="3.905822"
                        z3="1.617914"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.229158"
                        y3="1.842409"
                        z3="-1.604747"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.224672"
                        y3="0.519486"
                        z3="-2.149328"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.125777"
                        y3="-0.390263"
                        z3="2.101536"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.763485"
                        y3="0.60701"
                        z3="2.53365"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.371377"
                        y3="2.170464"
                        z3="-0.522528"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.510416"
                        y3="0.476477"
                        z3="-0.105587"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.91193"
                        y3="1.891647"
                        z3="1.878625"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.446944"
                        y3="2.400254"
                        z3="1.066385"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" 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 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a48" 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:1.1609,-1.3218,-.5854;2.6458,-2.6192,-1.6272;-1.5423,-.7634,-2.6318;-1.0896,-1.7254,1.7881;-1.0964,-1.5809,-.5169;3.5979,.0595,.607;3.0202,.9215,-.4723;3.3633,-.5258,-.7767;5.0497,.2831,.963;2.7703,-.3906,1.7876;1.6326,1.4553,-.499;2.3818,-1.5999,-1.0478;1.1064,2.2996,.3886;.1203,-2.2641,-.7894;-.2958,2.8095,.2308;1.8297,2.8134,1.5959;-2.7689,-.0065,-.6894;-2.6292,-.2795,.6075;-3.7543,.945,-1.26;-3.418,.3421,1.7;-4.7975,1.301,-.1988;-4.1547,1.5712,1.1617;-1.7626,-.7901,-1.4534;-1.5332,-1.2714,.7708;3.7374,1.6023,-.9283;4.2617,-.6842,-1.3618;5.1447,1.0701,1.7145;5.4957,-.6237,1.375;5.6432,.5804,.0975;3.0501,-1.4023,2.0873;2.9656,.2614,2.6405;1.7003,-.3764,1.6051;1.0283,1.1802,-1.3571;.23,-3.1064,-.1063;.1102,-2.6287,-1.8161;-.3195,3.9016,.198;-.7682,2.4352,-.6773;-.9176,2.5093,1.0795;1.3476,2.4739,2.5162;2.8721,2.5046,1.6297;1.8065,3.9058,1.6179;-3.2292,1.8424,-1.6047;-4.2247,.5195,-2.1493;-4.1258,-.3903,2.1015;-2.7635,.607,2.5337;-5.3714,2.1705,-.5225;-5.5104,.4765,-.1056;-4.9119,1.8916,1.8786;-3.4469,2.4003,1.0664;</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">-1094.84734280</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2223.76419375</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3318.61153655</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5908.94145706</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2590.32992051</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2184.94594783</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1090.09860503</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00435625</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">88.999828399157</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">88.999828399157</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">177.999656798315</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-105.972966861629</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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102.7323 102.8901 102.9610 103.1030 103.2817 103.4162 103.5336 103.6257 103.8006 104.0485 104.2250 104.2724 104.4446 104.6127 104.7035 104.9688 105.1254 105.3320 105.5027 105.8282 105.9553 106.2147 106.4524 106.7216 106.8938 106.9807 107.1786 107.2859 107.4301 107.5973 107.6845 107.9910 108.1974 108.4000 108.6347 108.7178 108.9756 109.1414 109.2073 109.3598 109.6809 109.8255 110.0053 110.1270 110.3068 110.4226 110.6373 110.7557 110.9125 111.0155 111.1502 111.3368 111.5860 111.6350 111.7519 111.9431 112.1356 112.1966 112.3467 112.5566 112.6070 112.9129 112.9515 113.1838 113.4124 113.4875 113.6132 113.8847 114.0275 114.1973 114.4571 114.5467 114.6932 114.7152 114.8179 114.9624 115.0581 115.1627 115.2515 115.4289 115.6129 115.6779 115.7512 115.9862 116.1183 116.2497 116.4592 116.6434 116.7057 116.8045 117.0284 117.1736 117.4088 117.5117 117.5939 117.8050 118.0211 118.0802 118.2555 118.3939 118.5748 118.7697 118.9856 119.1629 119.2744 119.3425 119.5172 119.6329 119.8079 120.2390 120.3550 120.3846 120.5105 120.8360 121.1399 121.1566 121.5185 121.5749 121.7979 122.0082 122.0638 122.3124 122.6713 122.8103 123.1375 123.3890 123.6850 123.8527 123.9526 124.1594 124.2366 124.4725 124.8994 125.1910 125.3338 125.8078 125.8896 126.0087 126.1513 126.5175 126.5869 126.6950 127.1472 127.3542 127.5358 127.6782 127.9542 128.2377 128.3101 128.7595 128.8519 128.9414 129.1981 129.2351 129.5365 129.6356 130.0207 130.1000 130.6275 130.7679 131.0049 131.1744 131.2453 131.4645 131.8102 131.9779 132.0330 132.1961 132.6931 133.0868 133.1838 133.5982 133.6604 133.9068 134.0645 134.2592 134.3901 134.6325 134.8698 135.3152 135.3595 135.4905 135.6573 135.9811 136.3446 136.6536 137.0749 137.1618 137.3475 137.4656 137.6235 138.0892 138.5514 138.8010 138.9201 139.1134 139.3131 139.7437 140.1179 140.4412 140.6738 140.8982 141.2115 141.3177 141.4186 141.6390 141.9296 142.1481 142.4325 142.5979 142.7482 143.2631 143.3316 143.4717 143.6338 144.0476 144.3183 144.4619 144.6564 144.7699 145.0324 145.1147 145.2041 145.5380 145.5922 145.8034 145.8822 146.2127 146.3969 146.4609 146.8032 146.8985 147.1199 147.3752 147.6166 147.7074 148.0109 148.2135 148.4751 148.6999 148.8163 149.0564 149.3282 149.5731 149.7039 149.9164 150.1245 150.1977 150.3789 150.4774 150.6212 150.7367 150.8662 150.9152 151.0762 151.1222 151.6645 151.9366 152.1431 152.3500 152.4671 152.6297 152.9800 153.0155 153.5672 153.9427 154.0491 154.2855 154.3988 154.5698 154.6350 155.4321 155.5400 155.6586 155.9152 156.3299 156.7898 157.0435 157.3143 157.4627 157.5999 157.9594 158.0970 158.1773 158.5108 158.9142 159.0137 159.2892 159.5535 159.6823 159.8199 159.9372 160.4389 160.6361 161.3271 161.9655 162.0459 162.8563 163.6785 165.3171 166.0928 166.4973 166.7949 169.5535 170.8705 171.8731 172.2499 173.7739 174.3586 176.2602 176.5379 176.6521 176.8970 177.1280 179.8943 180.7285 181.5439 182.0912 182.3474 187.3294 187.7544 188.0453 188.5211 188.7726 189.3390 192.4637 193.5701 194.0543 195.7891 196.4707 196.9935 197.2801 199.2595 199.5502 207.0634 207.7280 618.9894 621.8954 626.4040 632.3687 636.0155 637.1494 639.5029 640.6858 641.8948 641.9905 642.8388 643.3340 644.2376 645.0465 646.5277 647.9176 649.5290 650.6996 651.9607 901.8124 1198.6636 1200.2310 1200.8883 1211.8096</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">-0.255279 -0.358863 -0.313020 -0.317086 -0.106064 0.045021 -0.010848 -0.068170 -0.246004 -0.258495 -0.194207 0.312789 -0.007389 0.073233 -0.242625 -0.255752 -0.103952 -0.053901 -0.070788 -0.088547 -0.125414 -0.145355 0.233012 0.238490 0.099680 0.086620 0.079932 0.096590 0.073703 0.105191 0.077035 0.105068 0.098264 0.126189 0.127828 0.102182 0.081235 0.076521 0.095587 0.085400 0.096077 0.092662 0.098400 0.099495 0.098326 0.080916 0.076498 0.083833 0.075982</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">8.2553 8.3589 8.3130 8.3171 7.1061 5.9550 6.0108 6.0682 6.2460 6.2585 6.1942 5.6872 6.0074 5.9268 6.2426 6.2558 6.1040 6.0539 6.0708 6.0885 6.1254 6.1454 5.7670 5.7615 0.9003 0.9134 0.9201 0.9034 0.9263 0.8948 0.9230 0.8949 0.9017 0.8738 0.8722 0.8978 0.9188 0.9235 0.9044 0.9146 0.9039 0.9073 0.9016 0.9005 0.9017 0.9191 0.9235 0.9162 0.9240</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">-0.2553 -0.3589 -0.3130 -0.3171 -0.1061 0.0450 -0.0108 -0.0682 -0.2460 -0.2585 -0.1942 0.3128 -0.0074 0.0732 -0.2426 -0.2558 -0.1040 -0.0539 -0.0708 -0.0885 -0.1254 -0.1454 0.2330 0.2385 0.0997 0.0866 0.0799 0.0966 0.0737 0.1052 0.0770 0.1051 0.0983 0.1262 0.1278 0.1022 0.0812 0.0765 0.0956 0.0854 0.0961 0.0927 0.0984 0.0995 0.0983 0.0809 0.0765 0.0838 0.0760</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.0831 2.1484 2.1926 2.1903 3.1127 3.7371 3.7880 3.8300 3.9192 3.8981 3.8897 4.2466 3.6970 3.9219 3.9604 3.9459 3.5870 3.5693 3.9198 3.9148 3.8841 3.8973 4.2601 4.2634 1.0061 1.0276 1.0064 1.0029 1.0091 1.0060 1.0016 1.0072 1.0237 0.9994 1.0090 1.0019 1.0074 0.9939 0.9961 1.0078 1.0043 1.0097 1.0201 1.0082 1.0170 1.0124 1.0093 1.0145 1.0110</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.0831 2.1484 2.1926 2.1903 3.1127 3.7371 3.7880 3.8300 3.9192 3.8981 3.8897 4.2466 3.6970 3.9219 3.9604 3.9459 3.5870 3.5693 3.9198 3.9148 3.8841 3.8973 4.2601 4.2634 1.0061 1.0276 1.0064 1.0029 1.0091 1.0060 1.0016 1.0072 1.0237 0.9994 1.0090 1.0019 1.0074 0.9939 0.9961 1.0078 1.0043 1.0097 1.0201 1.0082 1.0170 1.0124 1.0093 1.0145 1.0110</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">1.1256 0.9018 2.0058 2.1217 2.1146 0.9738 1.1181 1.1116 0.9387 0.8629 0.9555 0.9259 0.9176 0.9599 1.0070 1.0270 1.0278 0.9910 0.9950 0.9831 0.9888 0.9954 0.9958 1.8520 0.9886 0.9663 0.9431 0.9717 0.9737 0.9867 0.9968 0.9805 0.9909 1.0079 0.9859 1.6777 0.9920 0.9344 0.9863 0.9440 0.9247 0.9859 1.0024 0.9255 0.9828 1.0075 0.9163 1.0096 1.0070 1.0113 1.0105</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">-0.029102519</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1094.876445319671</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">3.27087 -4.41643 -1.14556 22.26459 -20.72080 1.54379 13.40794 -12.49032 0.91762</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.13017</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.41445</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
