<?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="53">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 49 50 51 52</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N C C C C C C C C C C C C C C C C C C C C C C 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="53">1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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="-1.090983"
                        y3="1.429261"
                        z3="-0.494829"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.027531"
                        y3="3.387953"
                        z3="0.57615"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.30654"
                        y3="-3.619843"
                        z3="-0.802397"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.929175"
                        y3="0.871923"
                        z3="2.754975"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.627612"
                        y3="3.941985"
                        z3="-0.980443"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.01315"
                        y3="3.008298"
                        z3="0.116065"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.827105"
                        y3="2.674533"
                        z3="-0.784585"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.052832"
                        y3="5.292146"
                        z3="-0.625237"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.471409"
                        y3="3.969066"
                        z3="-2.234104"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.228289"
                        y3="2.155541"
                        z3="0.062298"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.505332"
                        y3="2.602537"
                        z3="-0.164848"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.29478"
                        y3="0.889396"
                        z3="0.478233"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.13346"
                        y3="0.14041"
                        z3="1.056999"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.568373"
                        y3="0.104884"
                        z3="0.386255"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.291421"
                        y3="1.086213"
                        z3="0.170527"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.713514"
                        y3="-0.269914"
                        z3="-0.338668"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.077827"
                        y3="1.006068"
                        z3="1.623849"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.7836"
                        y3="-1.30335"
                        z3="-0.323574"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.003246"
                        y3="-0.485473"
                        z3="-0.789835"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.157588"
                        y3="-2.563223"
                        z3="-0.759966"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.365728"
                        y3="-1.753719"
                        z3="-1.227992"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.454766"
                        y3="-2.791607"
                        z3="-1.213709"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.135172"
                        y3="-3.579991"
                        z3="-0.092996"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.058726"
                        y3="-3.657201"
                        z3="-0.791184"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.143958"
                        y3="-3.514368"
                        z3="1.294303"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.257045"
                        y3="-3.684464"
                        z3="-0.090988"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.059089"
                        y3="-3.531594"
                        z3="1.981344"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.261743"
                        y3="-3.619597"
                        z3="1.293622"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.721235"
                        y3="3.344163"
                        z3="1.108776"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.018341"
                        y3="1.887147"
                        z3="-1.504157"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.505752"
                        y3="5.289179"
                        z3="0.312934"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.862545"
                        y3="6.018982"
                        z3="-0.541248"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.374841"
                        y3="5.643581"
                        z3="-1.404648"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.325525"
                        y3="4.636929"
                        z3="-2.106674"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.857221"
                        y3="2.984927"
                        z3="-2.500057"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.887839"
                        y3="4.337392"
                        z3="-3.079181"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.128514"
                        y3="2.617639"
                        z3="-0.33336"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.412413"
                        y3="-0.328484"
                        z3="2.002823"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.266025"
                        y3="0.766602"
                        z3="1.249205"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.827876"
                        y3="-0.675143"
                        z3="0.39538"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.370573"
                        y3="0.672186"
                        z3="-0.0839"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.909284"
                        y3="-0.20361"
                        z3="1.377387"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.418252"
                        y3="-0.812002"
                        z3="-0.189534"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.07318"
                        y3="1.829587"
                        z3="-0.016105"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.776205"
                        y3="-1.118263"
                        z3="0.026515"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.724047"
                        y3="0.321894"
                        z3="-0.801292"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.371873"
                        y3="-1.933621"
                        z3="-1.581469"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.734188"
                        y3="-3.780924"
                        z3="-1.550968"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.044938"
                        y3="-3.707455"
                        z3="-1.871903"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.082026"
                        y3="-3.452046"
                        z3="1.8311"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.190173"
                        y3="-3.754714"
                        z3="-0.634271"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.053786"
                        y3="-3.479791"
                        z3="3.061831"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.197352"
                        y3="-3.637077"
                        z3="1.835974"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
               </bondArray>
               <formula concise="C24H25NO3">
                  <atomArray count="24 25 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.26169999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-1.091,1.4293,-.4948;-1.0275,3.388,.5762;-1.3065,-3.6198,-.8024;-1.9292,.8719,2.755;1.6276,3.942,-.9804;2.0131,3.0083,.1161;.8271,2.6745,-.7846;1.0528,5.2921,-.6252;2.4714,3.9691,-2.2341;3.2283,2.1555,.0623;-.5053,2.6025,-.1648;3.2948,.8894,.4782;2.1335,.1404,1.057;4.5684,.1049,.3863;-2.2914,1.0862,.1705;-2.7135,-.2699,-.3387;-2.0778,1.0061,1.6238;-1.7836,-1.3034,-.3236;-4.0032,-.4855,-.7898;-2.1576,-2.5632,-.76;-4.3657,-1.7537,-1.228;-3.4548,-2.7916,-1.2137;-.1352,-3.58,-.093;1.0587,-3.6572,-.7912;-.144,-3.5144,1.2943;2.257,-3.6845,-.091;1.0591,-3.5316,1.9813;2.2617,-3.6196,1.2936;1.7212,3.3442,1.1088;1.0183,1.8871,-1.5042;.5058,5.2892,.3129;1.8625,6.019,-.5412;.3748,5.6436,-1.4046;3.3255,4.6369,-2.1067;2.8572,2.9849,-2.5001;1.8878,4.3374,-3.0792;4.1285,2.6176,-.3334;2.4124,-.3285,2.0028;1.266,.7666,1.2492;1.8279,-.6751,.3954;5.3706,.6722,-.0839;4.9093,-.2036,1.3774;4.4183,-.812,-.1895;-3.0732,1.8296,-.0161;-.7762,-1.1183,.0265;-4.724,.3219,-.8013;-5.3719,-1.9336,-1.5815;-3.7342,-3.7809,-1.551;1.0449,-3.7075,-1.8719;-1.082,-3.452,1.8311;3.1902,-3.7547,-.6343;1.0538,-3.4798,3.0618;3.1974,-3.6371,1.836;</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">1647</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">200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1218</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2571.7134271643 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.850e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.335 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">0.275 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.621 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="-1.09098273"
                                 y3="1.42926133"
                                 z3="-0.49482851">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.02753109"
                                 y3="3.38795297"
                                 z3="0.5761498">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.30653987"
                                 y3="-3.61984297"
                                 z3="-0.80239723">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.92917534"
                                 y3="0.87192256"
                                 z3="2.75497548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.62761204"
                                 y3="3.94198527"
                                 z3="-0.98044272">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.01315013"
                                 y3="3.00829771"
                                 z3="0.11606485">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.82710526"
                                 y3="2.67453285"
                                 z3="-0.78458486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.05283219"
                                 y3="5.29214583"
                                 z3="-0.62523724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.471409"
                                 y3="3.969066"
                                 z3="-2.23410437">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.22828891"
                                 y3="2.15554111"
                                 z3="0.06229826">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.50533215"
                                 y3="2.60253678"
                                 z3="-0.16484752">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.29477967"
                                 y3="0.88939554"
                                 z3="0.47823329">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.13345982"
                                 y3="0.14041"
                                 z3="1.05699882">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.5683729"
                                 y3="0.10488389"
                                 z3="0.38625506">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.29142144"
                                 y3="1.08621308"
                                 z3="0.17052665">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.71351357"
                                 y3="-0.26991383"
                                 z3="-0.33866776">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.07782724"
                                 y3="1.0060682"
                                 z3="1.62384904">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.78359957"
                                 y3="-1.30335029"
                                 z3="-0.32357421">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.00324612"
                                 y3="-0.48547293"
                                 z3="-0.78983459">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.15758784"
                                 y3="-2.5632229"
                                 z3="-0.75996608">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.36572786"
                                 y3="-1.75371888"
                                 z3="-1.2279919">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.45476609"
                                 y3="-2.79160701"
                                 z3="-1.21370901">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.13517171"
                                 y3="-3.57999094"
                                 z3="-0.0929959">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.05872604"
                                 y3="-3.65720148"
                                 z3="-0.7911842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.14395799"
                                 y3="-3.51436777"
                                 z3="1.29430283">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.25704479"
                                 y3="-3.68446445"
                                 z3="-0.09098836">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.059089"
                                 y3="-3.53159424"
                                 z3="1.98134394">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.2617425"
                                 y3="-3.6195967"
                                 z3="1.29362183">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.7212349"
                                 y3="3.34416323"
                                 z3="1.10877643">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.01834124"
                                 y3="1.88714673"
                                 z3="-1.50415663">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.50575196"
                                 y3="5.28917916"
                                 z3="0.31293382">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.86254548"
                                 y3="6.01898203"
                                 z3="-0.54124778">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.37484099"
                                 y3="5.64358083"
                                 z3="-1.40464775">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.3255245"
                                 y3="4.63692931"
                                 z3="-2.10667434">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.85722142"
                                 y3="2.98492688"
                                 z3="-2.50005721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.88783873"
                                 y3="4.33739192"
                                 z3="-3.07918054">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.12851428"
                                 y3="2.61763942"
                                 z3="-0.33335962">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.41241275"
                                 y3="-0.32848373"
                                 z3="2.00282252">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.26602548"
                                 y3="0.76660171"
                                 z3="1.24920506">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.82787596"
                                 y3="-0.67514306"
                                 z3="0.3953797">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.37057303"
                                 y3="0.67218627"
                                 z3="-0.08390038">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.90928379"
                                 y3="-0.20360971"
                                 z3="1.37738734">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.41825193"
                                 y3="-0.812002"
                                 z3="-0.18953385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.07318001"
                                 y3="1.82958655"
                                 z3="-0.01610546">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.77620495"
                                 y3="-1.1182625"
                                 z3="0.02651459">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.72404682"
                                 y3="0.32189399"
                                 z3="-0.80129214">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.37187279"
                                 y3="-1.93362143"
                                 z3="-1.58146851">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.73418828"
                                 y3="-3.78092423"
                                 z3="-1.55096829">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.04493808"
                                 y3="-3.70745452"
                                 z3="-1.871903">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.08202576"
                                 y3="-3.45204612"
                                 z3="1.83110032">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.19017332"
                                 y3="-3.75471424"
                                 z3="-0.63427103">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.05378639"
                                 y3="-3.4797911"
                                 z3="3.06183063">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.19735174"
                                 y3="-3.6370773"
                                 z3="1.83597359">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                        </bondArray>
                        <formula concise="C24H25NO3">
                           <atomArray count="24 25 1 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">350.26169999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-1.091,1.4293,-.4948;-1.0275,3.388,.5761;-1.3065,-3.6198,-.8024;-1.9292,.8719,2.755;1.6276,3.942,-.9804;2.0132,3.0083,.1161;.8271,2.6745,-.7846;1.0528,5.2921,-.6252;2.4714,3.9691,-2.2341;3.2283,2.1555,.0623;-.5053,2.6025,-.1648;3.2948,.8894,.4782;2.1335,.1404,1.057;4.5684,.1049,.3863;-2.2914,1.0862,.1705;-2.7135,-.2699,-.3387;-2.0778,1.0061,1.6238;-1.7836,-1.3034,-.3236;-4.0032,-.4855,-.7898;-2.1576,-2.5632,-.76;-4.3657,-1.7537,-1.228;-3.4548,-2.7916,-1.2137;-.1352,-3.58,-.093;1.0587,-3.6572,-.7912;-.144,-3.5144,1.2943;2.257,-3.6845,-.091;1.0591,-3.5316,1.9813;2.2617,-3.6196,1.2936;1.7212,3.3442,1.1088;1.0183,1.8871,-1.5042;.5058,5.2892,.3129;1.8625,6.019,-.5412;.3748,5.6436,-1.4046;3.3255,4.6369,-2.1067;2.8572,2.9849,-2.5001;1.8878,4.3374,-3.0792;4.1285,2.6176,-.3334;2.4124,-.3285,2.0028;1.266,.7666,1.2492;1.8279,-.6751,.3954;5.3706,.6722,-.0839;4.9093,-.2036,1.3774;4.4183,-.812,-.1895;-3.0732,1.8296,-.0161;-.7762,-1.1183,.0265;-4.724,.3219,-.8013;-5.3719,-1.9336,-1.5815;-3.7342,-3.7809,-1.551;1.0449,-3.7075,-1.8719;-1.082,-3.452,1.8311;3.1902,-3.7547,-.6343;1.0538,-3.4798,3.0618;3.1974,-3.6371,1.836;</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="-1.090983"
                        y3="1.429261"
                        z3="-0.494829"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.027531"
                        y3="3.387953"
                        z3="0.57615"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.30654"
                        y3="-3.619843"
                        z3="-0.802397"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.929175"
                        y3="0.871923"
                        z3="2.754975"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.627612"
                        y3="3.941985"
                        z3="-0.980443"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.01315"
                        y3="3.008298"
                        z3="0.116065"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.827105"
                        y3="2.674533"
                        z3="-0.784585"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.052832"
                        y3="5.292146"
                        z3="-0.625237"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.471409"
                        y3="3.969066"
                        z3="-2.234104"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.228289"
                        y3="2.155541"
                        z3="0.062298"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.505332"
                        y3="2.602537"
                        z3="-0.164848"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.29478"
                        y3="0.889396"
                        z3="0.478233"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.13346"
                        y3="0.14041"
                        z3="1.056999"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.568373"
                        y3="0.104884"
                        z3="0.386255"/>
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                        id="a15"
                        x3="-2.291421"
                        y3="1.086213"
                        z3="0.170527"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.713514"
                        y3="-0.269914"
                        z3="-0.338668"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.077827"
                        y3="1.006068"
                        z3="1.623849"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.7836"
                        y3="-1.30335"
                        z3="-0.323574"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.003246"
                        y3="-0.485473"
                        z3="-0.789835"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.157588"
                        y3="-2.563223"
                        z3="-0.759966"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.365728"
                        y3="-1.753719"
                        z3="-1.227992"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.454766"
                        y3="-2.791607"
                        z3="-1.213709"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.135172"
                        y3="-3.579991"
                        z3="-0.092996"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.058726"
                        y3="-3.657201"
                        z3="-0.791184"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.143958"
                        y3="-3.514368"
                        z3="1.294303"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.257045"
                        y3="-3.684464"
                        z3="-0.090988"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.059089"
                        y3="-3.531594"
                        z3="1.981344"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.261743"
                        y3="-3.619597"
                        z3="1.293622"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.721235"
                        y3="3.344163"
                        z3="1.108776"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.018341"
                        y3="1.887147"
                        z3="-1.504157"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.505752"
                        y3="5.289179"
                        z3="0.312934"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.862545"
                        y3="6.018982"
                        z3="-0.541248"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.374841"
                        y3="5.643581"
                        z3="-1.404648"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.325525"
                        y3="4.636929"
                        z3="-2.106674"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.857221"
                        y3="2.984927"
                        z3="-2.500057"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.887839"
                        y3="4.337392"
                        z3="-3.079181"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.128514"
                        y3="2.617639"
                        z3="-0.33336"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.412413"
                        y3="-0.328484"
                        z3="2.002823"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.266025"
                        y3="0.766602"
                        z3="1.249205"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.827876"
                        y3="-0.675143"
                        z3="0.39538"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.370573"
                        y3="0.672186"
                        z3="-0.0839"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.909284"
                        y3="-0.20361"
                        z3="1.377387"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.418252"
                        y3="-0.812002"
                        z3="-0.189534"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.07318"
                        y3="1.829587"
                        z3="-0.016105"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.776205"
                        y3="-1.118263"
                        z3="0.026515"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.724047"
                        y3="0.321894"
                        z3="-0.801292"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.371873"
                        y3="-1.933621"
                        z3="-1.581469"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.734188"
                        y3="-3.780924"
                        z3="-1.550968"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.044938"
                        y3="-3.707455"
                        z3="-1.871903"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.082026"
                        y3="-3.452046"
                        z3="1.8311"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.190173"
                        y3="-3.754714"
                        z3="-0.634271"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.053786"
                        y3="-3.479791"
                        z3="3.061831"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.197352"
                        y3="-3.637077"
                        z3="1.835974"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
               </bondArray>
               <formula concise="C24H25NO3">
                  <atomArray count="24 25 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.26169999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-1.091,1.4293,-.4948;-1.0275,3.388,.5762;-1.3065,-3.6198,-.8024;-1.9292,.8719,2.755;1.6276,3.942,-.9804;2.0131,3.0083,.1161;.8271,2.6745,-.7846;1.0528,5.2921,-.6252;2.4714,3.9691,-2.2341;3.2283,2.1555,.0623;-.5053,2.6025,-.1648;3.2948,.8894,.4782;2.1335,.1404,1.057;4.5684,.1049,.3863;-2.2914,1.0862,.1705;-2.7135,-.2699,-.3387;-2.0778,1.0061,1.6238;-1.7836,-1.3034,-.3236;-4.0032,-.4855,-.7898;-2.1576,-2.5632,-.76;-4.3657,-1.7537,-1.228;-3.4548,-2.7916,-1.2137;-.1352,-3.58,-.093;1.0587,-3.6572,-.7912;-.144,-3.5144,1.2943;2.257,-3.6845,-.091;1.0591,-3.5316,1.9813;2.2617,-3.6196,1.2936;1.7212,3.3442,1.1088;1.0183,1.8871,-1.5042;.5058,5.2892,.3129;1.8625,6.019,-.5412;.3748,5.6436,-1.4046;3.3255,4.6369,-2.1067;2.8572,2.9849,-2.5001;1.8878,4.3374,-3.0792;4.1285,2.6176,-.3334;2.4124,-.3285,2.0028;1.266,.7666,1.2492;1.8279,-.6751,.3954;5.3706,.6722,-.0839;4.9093,-.2036,1.3774;4.4183,-.812,-.1895;-3.0732,1.8296,-.0161;-.7762,-1.1183,.0265;-4.724,.3219,-.8013;-5.3719,-1.9336,-1.5815;-3.7342,-3.7809,-1.551;1.0449,-3.7075,-1.8719;-1.082,-3.452,1.8311;3.1902,-3.7547,-.6343;1.0538,-3.4798,3.0618;3.1974,-3.6371,1.836;</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">-1210.07922715</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2571.71342716</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3781.79265432</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6754.47541554</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2972.68276122</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2414.85786972</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1204.77864257</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00439963</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">100.000149656047</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">100.000149656047</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">200.000299312095</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-118.591713143117</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            size="1218"
                            units="nonsi:electronvolt">-525.0789 -524.7558 -523.1622 -392.4986 -283.4670 -282.8823 -281.8947 -281.6919 -280.7434 -280.6675 -280.4717 -280.2114 -280.2044 -280.1872 -280.1303 -280.1060 -280.0964 -280.0829 -280.0497 -280.0487 -280.0451 -279.9763 -279.9694 -279.5318 -279.4898 -279.4703 -279.3742 -279.2767 -34.0186 -33.1749 -31.3886 -28.0193 -27.6051 -27.3258 -26.9095 -25.4528 -25.3519 -24.3304 -23.9647 -23.7265 -23.4092 -23.0866 -22.3174 -22.0366 -21.9780 -21.0511 -20.7569 -20.1421 -19.8914 -19.4396 -19.0382 -18.3997 -18.0057 -17.7819 -17.3367 -17.0837 -16.7033 -16.4597 -16.2589 -16.1130 -15.9870 -15.6075 -15.4879 -15.1813 -15.1452 -15.0397 -14.8541 -14.6008 -14.5754 -14.4512 -14.2566 -14.0919 -13.9872 -13.7498 -13.6780 -13.2942 -13.2268 -13.1284 -13.0198 -12.9964 -12.9377 -12.7697 -12.7518 -12.6688 -12.5746 -12.3014 -12.2367 -12.0423 -11.8895 -11.7885 -11.7224 -11.5421 -10.6302 -10.5126 -10.2481 -9.8136 -9.6265 -9.5167 -8.8884 -8.7622 0.8511 1.3437 1.4543 1.7408 1.7757 2.5953 2.6668 2.8533 3.0960 3.2875 3.5687 3.6726 3.8504 3.8891 3.9613 4.1193 4.2235 4.4550 4.5079 4.5908 4.6568 4.8181 4.9143 4.9791 5.0717 5.1801 5.4326 5.5126 5.5687 5.6729 5.6911 5.9094 5.9760 5.9932 6.1631 6.2140 6.2899 6.3251 6.5341 6.6062 6.7453 7.0292 7.0722 7.1042 7.2155 7.2296 7.2860 7.4432 7.5666 7.6836 7.7450 7.8528 7.9597 7.9930 8.0499 8.2302 8.3893 8.4684 8.4998 8.5951 8.7796 8.8867 8.9534 9.1286 9.2056 9.3083 9.3368 9.4574 9.6626 9.7627 9.8636 10.0125 10.0404 10.1150 10.2440 10.4920 10.6282 10.6627 10.7410 10.7928 10.8976 11.0772 11.2283 11.2848 11.3205 11.3693 11.4305 11.6234 11.7356 11.7964 11.8625 12.0928 12.1478 12.2170 12.3019 12.4003 12.4517 12.5228 12.6473 12.6995 12.7514 12.9089 13.0229 13.0875 13.1420 13.2539 13.3116 13.4455 13.4967 13.6200 13.6266 13.6746 13.7059 13.8187 13.9554 14.0054 14.1930 14.2097 14.3155 14.4531 14.5494 14.6313 14.7205 14.7719 14.9057 14.9681 14.9930 15.0348 15.1680 15.3053 15.3409 15.4000 15.4523 15.5085 15.7142 15.7491 15.8571 15.9210 16.0623 16.1377 16.2080 16.3035 16.3721 16.4184 16.5260 16.6218 16.7030 16.8631 16.9412 17.0089 17.1238 17.3510 17.3765 17.4887 17.6315 17.7809 17.8773 18.0572 18.0875 18.3044 18.3922 18.5345 18.6741 18.8984 19.0139 19.1895 19.2502 19.4300 19.5117 19.7419 19.9617 20.0896 20.1153 20.2424 20.3568 20.4736 20.5671 20.6442 20.7494 20.9877 21.0322 21.1096 21.2048 21.2461 21.4871 21.5720 21.6210 21.7360 21.8043 21.9988 22.0878 22.3125 22.4512 22.5635 22.8306 22.8963 22.9997 23.1796 23.2627 23.4442 23.5223 23.6003 23.7163 23.9786 24.0219 24.1824 24.3515 24.5851 24.6775 24.7965 24.8456 25.1794 25.2755 25.3465 25.3630 25.5862 25.8234 25.9401 26.0726 26.1473 26.2109 26.3409 26.5435 26.5776 26.7712 26.8737 27.0498 27.2273 27.4243 27.4827 27.5716 27.7141 27.9728 28.1230 28.1348 28.3343 28.3938 28.5086 28.6770 28.9143 28.9959 29.0593 29.2379 29.2494 29.3407 29.4322 29.5205 29.6163 29.7178 29.8143 29.9955 30.1381 30.1966 30.4563 30.5718 30.6379 30.7839 30.9033 30.9805 31.1328 31.2144 31.2232 31.4589 31.6088 31.8084 31.8621 32.0047 32.2050 32.2879 32.4138 32.4918 32.7117 32.8830 32.9215 33.0698 33.1554 33.2763 33.4553 33.5015 33.6035 33.7001 33.9357 34.0954 34.2024 34.2612 34.3818 34.5340 34.6887 34.7450 34.8781 35.1245 35.2512 35.4001 35.4429 35.6493 35.7458 35.7791 36.1269 36.1714 36.2607 36.3773 36.5009 36.7170 36.8055 36.9952 37.0145 37.0723 37.2557 37.3678 37.3881 37.5786 37.7337 37.7989 37.8874 38.0788 38.0970 38.2649 38.3221 38.3500 38.5602 38.6529 38.6852 38.8212 38.9702 38.9959 39.1441 39.2534 39.3116 39.4894 39.5499 39.7601 39.9528 40.0670 40.1062 40.2915 40.3998 40.5182 40.6625 40.8006 40.9729 41.0444 41.2357 41.2599 41.5749 41.6489 41.8221 42.0174 42.1613 42.2025 42.2748 42.4033 42.5940 42.7432 42.7793 42.9023 43.0493 43.1767 43.2060 43.3580 43.5278 43.6857 43.7911 43.8565 43.9604 44.1240 44.1706 44.1805 44.4012 44.4654 44.6222 44.7575 44.9579 45.0865 45.2219 45.2915 45.3919 45.4893 45.6276 45.7531 45.8452 46.0590 46.1419 46.1774 46.2354 46.4331 46.6318 46.7788 46.9030 47.1350 47.2091 47.4552 47.5285 47.8440 47.8813 47.9973 48.0815 48.3387 48.3756 48.4885 48.6079 48.7796 48.9614 48.9961 49.2888 49.4852 49.5517 49.6312 49.7344 50.0238 50.2354 50.4118 50.6511 50.8415 51.1084 51.2691 51.6424 51.8383 51.9963 52.1203 52.5472 52.6513 52.8005 53.0403 53.1685 53.3615 53.6607 54.0294 54.0998 54.3917 54.6572 54.8450 54.9130 55.2760 55.5131 55.7108 55.9403 56.1851 56.3900 56.5650 56.7635 56.9696 57.0498 57.2059 57.2561 57.5560 57.6297 58.1275 58.2097 58.4230 58.6174 58.7238 59.0638 59.2343 59.4434 59.6023 59.7216 59.8508 60.0948 60.5036 60.8492 61.0749 61.2006 61.6960 61.9915 62.2457 62.3419 62.7453 62.9127 62.9635 63.3094 63.3897 63.5916 63.9244 64.0478 64.1476 64.6035 64.9731 65.1338 65.2805 65.4113 65.6641 66.0272 66.1099 66.5878 66.7509 66.8826 67.1440 67.2536 67.3816 67.5590 67.7036 67.8731 68.1938 68.3429 68.4239 68.7258 69.0761 69.3053 69.5131 69.7552 70.0502 70.3373 70.5760 70.8017 70.9453 71.2431 71.4717 71.8411 71.9960 72.0725 72.5208 72.6679 72.7647 73.1288 73.2436 73.3620 73.5085 73.6139 74.1270 74.2983 74.4163 74.4467 74.5997 74.7371 75.0316 75.2272 75.5759 75.6370 75.6937 75.8829 76.2275 76.2473 76.4442 76.5183 76.7200 76.8573 76.8986 77.0611 77.4192 77.4637 77.5249 77.7794 77.8775 77.9864 78.0782 78.3325 78.4105 78.4731 78.8374 78.8940 78.9281 79.0515 79.1854 79.2814 79.4067 79.4785 79.5382 79.6373 79.8201 79.8980 80.0559 80.2464 80.4342 80.5317 80.6606 80.8980 80.9176 81.2131 81.2593 81.4821 81.6266 81.8188 81.8856 81.9117 82.0903 82.1237 82.2292 82.4052 82.5109 82.6482 82.6650 82.8616 82.8749 82.9577 83.1471 83.2640 83.4747 83.5984 83.6288 83.7146 83.9152 84.0230 84.1422 84.3595 84.4184 84.6113 84.7031 84.7767 85.0021 85.0358 85.0710 85.2114 85.3470 85.4885 85.5807 85.6983 85.8739 85.9462 86.0355 86.1406 86.3980 86.4389 86.4666 86.6335 86.7075 86.8083 86.8175 86.9518 86.9892 87.1575 87.1997 87.4480 87.5919 87.6527 87.8635 87.9231 88.0769 88.1850 88.3994 88.5134 88.7202 88.7961 88.9632 88.9718 89.0242 89.1074 89.1490 89.2978 89.3688 89.4185 89.5469 89.6147 89.8609 89.9700 90.0821 90.2721 90.3387 90.5400 90.7801 90.9633 91.2945 91.3724 91.4271 91.6712 91.8584 91.8642 91.9365 92.0465 92.1182 92.1724 92.3442 92.4466 92.6653 92.7215 92.7755 92.9265 93.0521 93.0907 93.2254 93.3418 93.3980 93.5660 93.6769 93.7158 93.7920 94.0430 94.1113 94.2849 94.3123 94.4290 94.5309 94.6103 94.7686 94.9717 95.1088 95.1468 95.3966 95.4175 95.5580 95.6277 95.9213 95.9819 96.1206 96.2408 96.3706 96.5649 96.7522 96.7954 96.8711 96.9041 97.0471 97.1172 97.1887 97.2901 97.4073 97.6982 97.9006 97.9775 97.9971 98.2865 98.3597 98.4563 98.5740 98.7688 98.8375 99.0699 99.2272 99.3713 99.4751 99.4910 99.7917 99.8184 99.9599 100.1848 100.2114 100.3622 100.5471 100.6601 101.0517 101.0929 101.1846 101.3777 101.4660 101.7746 101.8757 101.9767 102.1704 102.2729 102.3834 102.5506 102.8926 102.9621 103.0256 103.3872 103.4202 103.5715 103.8020 104.0802 104.1503 104.2144 104.3649 104.5229 104.6453 104.9312 105.0905 105.1944 105.3028 105.3791 105.4708 105.6829 105.8127 106.0748 106.2350 106.2759 106.3259 106.5435 106.5996 106.6358 106.7394 106.8891 106.9148 107.2181 107.3090 107.6270 107.7419 108.0024 108.0222 108.2979 108.4315 108.6482 108.7047 108.8255 108.9504 109.0642 109.3004 109.3623 109.4401 109.6020 109.7378 109.9571 110.0673 110.2952 110.3976 110.4712 110.7748 110.8206 110.8842 111.0338 111.1608 111.2227 111.4739 111.5521 111.6563 111.7367 111.8091 112.0585 112.1865 112.2920 112.4319 112.8023 112.9338 113.0308 113.2708 113.3636 113.5904 113.6238 113.8603 113.9483 114.0998 114.3327 114.5409 114.6123 114.7503 114.9004 115.0177 115.2375 115.3164 115.3748 115.4492 115.6366 115.7250 115.8232 115.9861 116.1445 116.2132 116.2653 116.3590 116.5126 116.6415 116.8638 117.0213 117.1394 117.2422 117.3280 117.4076 117.6671 117.8118 117.9393 117.9662 118.1362 118.1991 118.3003 118.5102 118.5502 118.7946 118.8188 118.8947 118.9812 119.1923 119.3639 119.6141 119.6723 119.7776 119.9478 120.1128 120.1335 120.4457 120.4911 120.6631 120.7999 120.9647 121.0932 121.2707 121.4301 121.5010 121.6731 122.0726 122.3750 122.5546 122.6055 122.7547 123.0217 123.2888 123.5286 123.8483 124.0518 124.2115 124.5282 124.9955 125.0420 125.2667 125.4661 125.6402 125.6982 126.2905 126.4444 126.6697 126.6993 126.8569 127.1546 127.3824 127.5040 128.0240 128.1530 128.2626 128.4193 128.5884 128.9838 129.0719 129.2235 129.3046 129.5463 129.7156 129.7655 129.9451 130.0614 130.1277 130.4381 130.5615 130.7329 130.8488 130.9320 131.1047 131.4669 131.5210 131.6231 131.7748 131.9580 132.1941 132.2859 132.3994 132.4727 132.6534 132.9566 133.1474 133.4156 133.7454 133.9313 134.1106 134.6426 134.8376 134.9374 135.1968 135.3699 135.4007 135.9535 136.1664 136.4372 137.0124 137.2437 137.5965 137.7084 137.7483 137.9621 138.1260 138.4134 138.5099 138.8260 139.4093 139.6563 140.2901 140.7065 140.7330 140.8727 141.0329 141.1480 141.3616 141.4663 142.0029 142.1603 142.7663 142.8160 143.0869 143.5231 143.6751 144.0012 144.0913 144.3131 144.3775 144.6132 144.6761 144.9157 145.0346 145.0920 145.3595 145.5273 145.5683 145.7486 146.0475 146.2998 146.3418 146.6937 146.9763 147.1411 147.2742 147.5240 147.7988 148.0166 148.0923 148.2153 148.5053 148.6318 148.7798 149.0839 149.2437 149.5956 149.6391 149.8371 149.9597 150.0702 150.4505 150.6757 150.7544 151.0893 151.3990 151.4949 151.5849 151.8615 151.9759 152.4898 152.9238 153.0333 153.1969 153.6883 154.0303 154.3764 154.7498 155.0060 155.2998 155.5906 155.8906 156.1468 156.6458 156.7237 156.9335 157.0404 157.4714 157.5141 157.7075 158.4975 158.5827 158.9939 159.0927 159.3523 159.5440 159.7798 160.1296 160.3890 160.6466 161.1695 161.1990 161.6187 162.2966 162.3931 163.0569 163.7629 164.5104 165.4742 166.4795 166.9376 168.3645 168.9816 170.4565 172.0534 172.3176 173.2578 173.7632 175.1215 175.9712 177.2937 178.1435 178.9815 181.7204 182.6472 185.0785 186.7897 187.4162 187.5823 189.0934 189.9449 191.5929 192.7001 193.6207 196.1242 196.6102 199.2873 201.3833 205.7424 206.5963 207.4331 619.9069 620.8902 621.8621 625.9215 630.8568 631.6045 632.3301 632.8961 634.0046 634.2506 635.4468 636.6475 637.0725 637.4223 639.5516 642.2187 642.9093 643.8915 645.1233 647.7731 650.7083 652.2218 657.5675 658.3008 879.1422 1200.8284 1213.3154 1215.4788</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="53">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 49 50 51 52</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N C C C C C C C C C C C C C C C C C C C C C C 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="53">-0.267377 -0.356625 -0.294958 -0.004825 0.160694 -0.031615 -0.136230 -0.255826 -0.273713 -0.232703 0.318916 0.024451 -0.225398 -0.223186 0.328846 0.033933 -0.263294 -0.142921 -0.175536 0.240183 -0.075999 -0.216879 0.211860 -0.151647 -0.148614 -0.137910 -0.114031 -0.127660 0.114013 0.087563 0.102499 0.082022 0.084742 0.092130 0.085553 0.091961 0.093940 0.094420 0.081359 0.076138 0.082182 0.088860 0.077804 0.105701 0.083321 0.112043 0.126794 0.127106 0.125847 0.136214 0.126003 0.132302 0.127546</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">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 49 50 51 52</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N C C C C C C C C C C C C C C C C C C C C C C 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="53">8.2674 8.3566 8.2950 7.0048 5.8393 6.0316 6.1362 6.2558 6.2737 6.2327 5.6811 5.9755 6.2254 6.2232 5.6712 5.9661 6.2633 6.1429 6.1755 5.7598 6.0760 6.2169 5.7881 6.1516 6.1486 6.1379 6.1140 6.1277 0.8860 0.9124 0.8975 0.9180 0.9153 0.9079 0.9144 0.9080 0.9061 0.9056 0.9186 0.9239 0.9178 0.9111 0.9222 0.8943 0.9167 0.8880 0.8732 0.8729 0.8742 0.8638 0.8740 0.8677 0.8725</array>
                     <array dataType="xsd:double" dictRef="o:za" size="53">8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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="53">-0.2674 -0.3566 -0.2950 -0.0048 0.1607 -0.0316 -0.1362 -0.2558 -0.2737 -0.2327 0.3189 0.0245 -0.2254 -0.2232 0.3288 0.0339 -0.2633 -0.1429 -0.1755 0.2402 -0.0760 -0.2169 0.2119 -0.1516 -0.1486 -0.1379 -0.1140 -0.1277 0.1140 0.0876 0.1025 0.0820 0.0847 0.0921 0.0856 0.0920 0.0939 0.0944 0.0814 0.0761 0.0822 0.0889 0.0778 0.1057 0.0833 0.1120 0.1268 0.1271 0.1258 0.1362 0.1260 0.1323 0.1275</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">2.1319 2.1362 2.1200 3.1112 3.7143 3.8527 3.8534 3.9009 3.9098 3.8790 4.2104 3.6970 3.9643 3.9465 3.8703 3.7665 3.9764 3.9565 3.9957 3.8412 3.9641 4.0388 3.8337 3.9909 3.9598 3.9081 3.9098 3.8777 1.0179 1.0313 1.0220 1.0016 1.0033 1.0015 1.0047 1.0067 1.0091 1.0031 1.0253 0.9966 1.0120 0.9987 1.0010 1.0198 1.0453 1.0124 0.9999 1.0135 1.0114 1.0027 1.0011 0.9993 1.0013</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">2.1319 2.1362 2.1200 3.1112 3.7143 3.8527 3.8534 3.9009 3.9098 3.8790 4.2104 3.6970 3.9643 3.9465 3.8703 3.7665 3.9764 3.9565 3.9957 3.8412 3.9641 4.0388 3.8337 3.9909 3.9598 3.9081 3.9098 3.8777 1.0179 1.0313 1.0220 1.0016 1.0033 1.0015 1.0047 1.0067 1.0091 1.0031 1.0253 0.9966 1.0120 0.9987 1.0010 1.0198 1.0453 1.0124 0.9999 1.0135 1.0114 1.0027 1.0011 0.9993 1.0013</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="53">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 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="55">1.1101 0.9318 1.9528 1.0267 0.9071 3.0446 0.9626 0.8919 0.9455 0.9206 0.8755 0.9529 1.0118 1.0244 1.0228 0.9872 0.9904 0.9917 0.9974 0.9934 0.9916 1.8509 1.0006 0.9586 0.9542 0.9856 1.0028 0.9791 0.9994 0.9877 0.9847 0.8872 0.9225 0.9909 1.3817 1.4007 1.3902 0.9520 1.4391 0.9552 1.3772 1.4809 0.9760 0.9686 1.4315 1.3846 1.4131 0.9772 1.4270 0.9729 1.3995 0.9890 1.3976 0.9785 0.9894</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="55">0 10 0 14 1 10 2 19 2 22 3 16 4 5 4 6 4 7 4 8 5 6 5 9 5 28 6 10 6 29 7 30 7 31 7 32 8 33 8 34 8 35 9 11 9 36 11 12 11 13 12 37 12 38 12 39 13 40 13 41 13 42 14 15 14 16 14 43 15 17 15 18 17 19 17 44 18 20 18 45 19 21 20 21 20 46 21 47 22 23 22 24 23 25 23 48 24 26 24 49 25 27 25 50 26 27 26 51 27 52</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.029614146</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1210.108841296696</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">26.04823 -25.41344 0.63479 12.76338 -13.30351 -0.54014 -4.59192 3.23927 -1.35265</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.58883</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.03848</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
