<?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 N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="53">1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.223904"
                        y3="-0.307956"
                        z3="0.383841"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.691289"
                        y3="-1.536659"
                        z3="-1.091441"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.311176"
                        y3="-0.076315"
                        z3="2.443055"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.123112"
                        y3="-0.855137"
                        z3="0.652274"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.046174"
                        y3="-1.677136"
                        z3="0.319322"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.46801"
                        y3="1.016022"
                        z3="-2.47463"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.634129"
                        y3="-0.935183"
                        z3="-0.330411"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.430988"
                        y3="0.717886"
                        z3="-3.274161"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.449203"
                        y3="1.399528"
                        z3="-3.742895"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.620933"
                        y3="1.217169"
                        z3="-4.205682"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.566867"
                        y3="0.118057"
                        z3="0.735928"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-7.317358"
                        y3="0.000272"
                        z3="-0.584679"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.181175"
                        y3="-0.820267"
                        z3="1.768062"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.572138"
                        y3="1.565692"
                        z3="1.211839"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.244417"
                        y3="-0.377727"
                        z3="1.279418"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.890037"
                        y3="-1.167199"
                        z3="1.204803"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.166756"
                        y3="-2.047397"
                        z3="0.711448"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.147893"
                        y3="0.094773"
                        z3="-0.877337"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.18769"
                        y3="0.822728"
                        z3="-0.126967"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.07285"
                        y3="-2.584665"
                        z3="-0.360683"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.55133"
                        y3="-0.982292"
                        z3="2.548514"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.704737"
                        y3="0.587057"
                        z3="-2.193129"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.597975"
                        y3="-1.916639"
                        z3="2.020785"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.286084"
                        y3="-1.370575"
                        z3="2.940881"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.146543"
                        y3="1.592147"
                        z3="-0.781987"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.22145"
                        y3="0.73606"
                        z3="1.266346"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.124146"
                        y3="2.254723"
                        z3="-0.054911"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.194884"
                        y3="1.404295"
                        z3="1.985493"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.151552"
                        y3="2.165933"
                        z3="1.327245"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.284082"
                        y3="1.085361"
                        z3="-1.653159"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.883745"
                        y3="0.646972"
                        z3="-1.348207"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-8.357493"
                        y3="0.295227"
                        z3="-0.449082"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.306338"
                        y3="-1.024348"
                        z3="-0.957791"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.70907"
                        y3="-0.733563"
                        z3="2.743448"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.238345"
                        y3="-0.579761"
                        z3="1.886794"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.117248"
                        y3="-1.858679"
                        z3="1.439596"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.602781"
                        y3="1.908354"
                        z3="1.307441"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.077097"
                        y3="2.21615"
                        z3="0.489635"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.089525"
                        y3="1.687538"
                        z3="2.178096"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.196582"
                        y3="-1.088609"
                        z3="-0.326304"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.834908"
                        y3="-3.245065"
                        z3="0.060547"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.492308"
                        y3="-3.137721"
                        z3="-1.097953"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.250689"
                        y3="-0.561122"
                        z3="3.250876"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.593754"
                        y3="-2.225851"
                        z3="2.305624"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.009969"
                        y3="-1.246951"
                        z3="3.974303"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.145754"
                        y3="1.657313"
                        z3="-1.861483"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.472338"
                        y3="0.151154"
                        z3="1.782605"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.868045"
                        y3="2.841748"
                        z3="-0.576564"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.204248"
                        y3="1.336087"
                        z3="3.065305"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.911564"
                        y3="2.689673"
                        z3="1.891768"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.30707"
                        y3="0.177681"
                        z3="-1.746248"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.569295"
                        y3="1.212592"
                        z3="-0.612111"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.301983"
                        y3="1.942868"
                        z3="-1.969773"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
               </bondArray>
               <formula concise="C20H23N7O3">
                  <atomArray count="20 23 7 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2590999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-5.2239,-.308,.3838;1.6913,-1.5367,-1.0914;-4.3112,-.0763,2.4431;-3.1231,-.8551,.6523;-1.0462,-1.6771,.3193;1.468,1.016,-2.4746;2.6341,-.9352,-.3304;3.431,.7179,-3.2742;1.4492,1.3995,-3.7429;2.6209,1.2172,-4.2057;-6.5669,.1181,.7359;-7.3174,.0003,-.5847;-7.1812,-.8203,1.7681;-6.5721,1.5657,1.2118;-4.2444,-.3777,1.2794;-1.89,-1.1672,1.2048;.1668,-2.0474,.7114;3.1479,.0948,-.8773;4.1877,.8227,-.127;1.0729,-2.5847,-.3607;-1.5513,-.9823,2.5485;2.7047,.5871,-2.1931;.598,-1.9166,2.0208;-.2861,-1.3706,2.9409;5.1465,1.5921,-.782;4.2214,.7361,1.2663;6.1241,2.2547,-.0549;5.1949,1.4043,1.9855;6.1516,2.1659,1.3272;.2841,1.0854,-1.6532;-6.8837,.647,-1.3482;-8.3575,.2952,-.4491;-7.3063,-1.0243,-.9578;-6.7091,-.7336,2.7434;-8.2383,-.5798,1.8868;-7.1172,-1.8587,1.4396;-7.6028,1.9084,1.3074;-6.0771,2.2161,.4896;-6.0895,1.6875,2.1781;-3.1966,-1.0886,-.3263;1.8349,-3.2451,.0605;.4923,-3.1377,-1.098;-2.2507,-.5611,3.2509;1.5938,-2.2259,2.3056;.01,-1.247,3.9743;5.1458,1.6573,-1.8615;3.4723,.1512,1.7826;6.868,2.8417,-.5766;5.2042,1.3361,3.0653;6.9116,2.6897,1.8918;-.3071,.1777,-1.7462;.5693,1.2126,-.6121;-.302,1.9429,-1.9698;</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">1723</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">216</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1252</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2809.9695876273 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.317e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.549 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">0.832 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="-5.22390444"
                                 y3="-0.30795608"
                                 z3="0.38384065">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.6912894"
                                 y3="-1.53665938"
                                 z3="-1.09144125">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.31117596"
                                 y3="-0.07631461"
                                 z3="2.44305545">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.12311222"
                                 y3="-0.85513721"
                                 z3="0.65227362">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.04617384"
                                 y3="-1.67713564"
                                 z3="0.31932161">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.46800953"
                                 y3="1.01602153"
                                 z3="-2.47463">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.63412893"
                                 y3="-0.93518333"
                                 z3="-0.33041064">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.43098792"
                                 y3="0.71788553"
                                 z3="-3.27416068">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.44920291"
                                 y3="1.39952804"
                                 z3="-3.74289495">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.62093264"
                                 y3="1.21716872"
                                 z3="-4.20568205">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.56686687"
                                 y3="0.11805714"
                                 z3="0.73592831">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-7.3173575"
                                 y3="0.00027199"
                                 z3="-0.58467894">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.18117523"
                                 y3="-0.82026735"
                                 z3="1.76806224">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.57213818"
                                 y3="1.56569249"
                                 z3="1.21183867">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.24441697"
                                 y3="-0.37772728"
                                 z3="1.2794182">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.89003698"
                                 y3="-1.1671994"
                                 z3="1.2048026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.16675579"
                                 y3="-2.04739708"
                                 z3="0.71144821">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.14789306"
                                 y3="0.09477305"
                                 z3="-0.87733746">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.18769009"
                                 y3="0.8227277"
                                 z3="-0.12696695">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.07285031"
                                 y3="-2.58466456"
                                 z3="-0.36068272">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.55132974"
                                 y3="-0.98229206"
                                 z3="2.54851378">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.70473691"
                                 y3="0.58705657"
                                 z3="-2.19312905">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.59797519"
                                 y3="-1.91663909"
                                 z3="2.02078472">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.2860841"
                                 y3="-1.37057543"
                                 z3="2.94088053">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.14654261"
                                 y3="1.5921468"
                                 z3="-0.78198661">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.22144971"
                                 y3="0.73605986"
                                 z3="1.26634628">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.12414596"
                                 y3="2.25472308"
                                 z3="-0.05491105">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.19488438"
                                 y3="1.40429478"
                                 z3="1.98549323">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.1515521"
                                 y3="2.16593307"
                                 z3="1.32724526">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.28408212"
                                 y3="1.08536106"
                                 z3="-1.65315927">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.88374455"
                                 y3="0.646972"
                                 z3="-1.34820721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-8.35749269"
                                 y3="0.2952271"
                                 z3="-0.44908188">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.30633793"
                                 y3="-1.02434835"
                                 z3="-0.95779098">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.70907024"
                                 y3="-0.73356341"
                                 z3="2.74344831">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.23834466"
                                 y3="-0.5797611"
                                 z3="1.88679415">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.11724778"
                                 y3="-1.85867901"
                                 z3="1.43959585">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.60278064"
                                 y3="1.90835371"
                                 z3="1.30744145">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.07709709"
                                 y3="2.21615036"
                                 z3="0.48963533">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.08952496"
                                 y3="1.68753752"
                                 z3="2.17809602">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.19658217"
                                 y3="-1.08860876"
                                 z3="-0.32630358">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.83490756"
                                 y3="-3.24506454"
                                 z3="0.06054676">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.49230753"
                                 y3="-3.13772083"
                                 z3="-1.097953">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.25068871"
                                 y3="-0.56112239"
                                 z3="3.25087603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.5937539"
                                 y3="-2.22585122"
                                 z3="2.3056244">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.009969"
                                 y3="-1.2469514"
                                 z3="3.97430268">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.14575403"
                                 y3="1.65731334"
                                 z3="-1.86148291">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.47233769"
                                 y3="0.15115359"
                                 z3="1.78260525">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.86804493"
                                 y3="2.84174839"
                                 z3="-0.57656398">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.20424751"
                                 y3="1.33608693"
                                 z3="3.06530471">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.9115642"
                                 y3="2.68967341"
                                 z3="1.89176819">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.30707006"
                                 y3="0.1776814"
                                 z3="-1.74624838">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.56929516"
                                 y3="1.212592"
                                 z3="-0.61211063">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.30198343"
                                 y3="1.94286753"
                                 z3="-1.96977263">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                        </bondArray>
                        <formula concise="C20H23N7O3">
                           <atomArray count="20 23 7 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.2590999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-5.2239,-.308,.3838;1.6913,-1.5367,-1.0914;-4.3112,-.0763,2.4431;-3.1231,-.8551,.6523;-1.0462,-1.6771,.3193;1.468,1.016,-2.4746;2.6341,-.9352,-.3304;3.431,.7179,-3.2742;1.4492,1.3995,-3.7429;2.6209,1.2172,-4.2057;-6.5669,.1181,.7359;-7.3174,.0003,-.5847;-7.1812,-.8203,1.7681;-6.5721,1.5657,1.2118;-4.2444,-.3777,1.2794;-1.89,-1.1672,1.2048;.1668,-2.0474,.7114;3.1479,.0948,-.8773;4.1877,.8227,-.127;1.0729,-2.5847,-.3607;-1.5513,-.9823,2.5485;2.7047,.5871,-2.1931;.598,-1.9166,2.0208;-.2861,-1.3706,2.9409;5.1465,1.5921,-.782;4.2214,.7361,1.2663;6.1241,2.2547,-.0549;5.1949,1.4043,1.9855;6.1516,2.1659,1.3272;.2841,1.0854,-1.6532;-6.8837,.647,-1.3482;-8.3575,.2952,-.4491;-7.3063,-1.0243,-.9578;-6.7091,-.7336,2.7434;-8.2383,-.5798,1.8868;-7.1172,-1.8587,1.4396;-7.6028,1.9084,1.3074;-6.0771,2.2162,.4896;-6.0895,1.6875,2.1781;-3.1966,-1.0886,-.3263;1.8349,-3.2451,.0605;.4923,-3.1377,-1.098;-2.2507,-.5611,3.2509;1.5938,-2.2259,2.3056;.01,-1.247,3.9743;5.1458,1.6573,-1.8615;3.4723,.1512,1.7826;6.868,2.8417,-.5766;5.2042,1.3361,3.0653;6.9116,2.6897,1.8918;-.3071,.1777,-1.7462;.5693,1.2126,-.6121;-.302,1.9429,-1.9698;</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>
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                        y3="-0.307956"
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                        x3="1.691289"
                        y3="-1.536659"
                        z3="-1.091441"/>
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                        x3="-4.311176"
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                        z3="0.652274"/>
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                        x3="-1.046174"
                        y3="-1.677136"
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                        x3="1.46801"
                        y3="1.016022"
                        z3="-2.47463"/>
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                        x3="2.634129"
                        y3="-0.935183"
                        z3="-0.330411"/>
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                        id="a8"
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                        y3="0.717886"
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                        y3="1.399528"
                        z3="-3.742895"/>
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                        id="a10"
                        x3="2.620933"
                        y3="1.217169"
                        z3="-4.205682"/>
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                        id="a11"
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                        z3="0.735928"/>
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                        id="a12"
                        x3="-7.317358"
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                        z3="-0.584679"/>
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                        z3="1.211839"/>
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                        y3="-1.167199"
                        z3="1.204803"/>
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                        id="a17"
                        x3="0.166756"
                        y3="-2.047397"
                        z3="0.711448"/>
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                        id="a18"
                        x3="3.147893"
                        y3="0.094773"
                        z3="-0.877337"/>
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                        id="a19"
                        x3="4.18769"
                        y3="0.822728"
                        z3="-0.126967"/>
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                        id="a20"
                        x3="1.07285"
                        y3="-2.584665"
                        z3="-0.360683"/>
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                        id="a21"
                        x3="-1.55133"
                        y3="-0.982292"
                        z3="2.548514"/>
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                        id="a22"
                        x3="2.704737"
                        y3="0.587057"
                        z3="-2.193129"/>
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                        id="a23"
                        x3="0.597975"
                        y3="-1.916639"
                        z3="2.020785"/>
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                        id="a24"
                        x3="-0.286084"
                        y3="-1.370575"
                        z3="2.940881"/>
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                        id="a25"
                        x3="5.146543"
                        y3="1.592147"
                        z3="-0.781987"/>
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                        id="a26"
                        x3="4.22145"
                        y3="0.73606"
                        z3="1.266346"/>
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                        id="a27"
                        x3="6.124146"
                        y3="2.254723"
                        z3="-0.054911"/>
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                        id="a28"
                        x3="5.194884"
                        y3="1.404295"
                        z3="1.985493"/>
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                        id="a29"
                        x3="6.151552"
                        y3="2.165933"
                        z3="1.327245"/>
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                        x3="0.284082"
                        y3="1.085361"
                        z3="-1.653159"/>
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                        y3="0.646972"
                        z3="-1.348207"/>
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                        id="a32"
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                        x3="-7.306338"
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                        z3="-0.957791"/>
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                        x3="-6.70907"
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                        y3="-0.579761"
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                        id="a36"
                        x3="-7.117248"
                        y3="-1.858679"
                        z3="1.439596"/>
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                        id="a37"
                        x3="-7.602781"
                        y3="1.908354"
                        z3="1.307441"/>
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                        id="a38"
                        x3="-6.077097"
                        y3="2.21615"
                        z3="0.489635"/>
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                        id="a39"
                        x3="-6.089525"
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                        z3="2.178096"/>
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                        id="a40"
                        x3="-3.196582"
                        y3="-1.088609"
                        z3="-0.326304"/>
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                        id="a41"
                        x3="1.834908"
                        y3="-3.245065"
                        z3="0.060547"/>
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                        id="a42"
                        x3="0.492308"
                        y3="-3.137721"
                        z3="-1.097953"/>
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                        id="a43"
                        x3="-2.250689"
                        y3="-0.561122"
                        z3="3.250876"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.593754"
                        y3="-2.225851"
                        z3="2.305624"/>
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                        id="a45"
                        x3="0.009969"
                        y3="-1.246951"
                        z3="3.974303"/>
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                        id="a46"
                        x3="5.145754"
                        y3="1.657313"
                        z3="-1.861483"/>
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                        id="a47"
                        x3="3.472338"
                        y3="0.151154"
                        z3="1.782605"/>
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                        id="a48"
                        x3="6.868045"
                        y3="2.841748"
                        z3="-0.576564"/>
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                        id="a49"
                        x3="5.204248"
                        y3="1.336087"
                        z3="3.065305"/>
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                        id="a50"
                        x3="6.911564"
                        y3="2.689673"
                        z3="1.891768"/>
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                        id="a51"
                        x3="-0.30707"
                        y3="0.177681"
                        z3="-1.746248"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.569295"
                        y3="1.212592"
                        z3="-0.612111"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.301983"
                        y3="1.942868"
                        z3="-1.969773"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
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                  <bond atomRefs2="a9 a10" order="S"/>
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                  <bond atomRefs2="a11 a13" order="S"/>
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                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
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                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
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                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
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                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
               </bondArray>
               <formula concise="C20H23N7O3">
                  <atomArray count="20 23 7 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2590999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-5.2239,-.308,.3838;1.6913,-1.5367,-1.0914;-4.3112,-.0763,2.4431;-3.1231,-.8551,.6523;-1.0462,-1.6771,.3193;1.468,1.016,-2.4746;2.6341,-.9352,-.3304;3.431,.7179,-3.2742;1.4492,1.3995,-3.7429;2.6209,1.2172,-4.2057;-6.5669,.1181,.7359;-7.3174,.0003,-.5847;-7.1812,-.8203,1.7681;-6.5721,1.5657,1.2118;-4.2444,-.3777,1.2794;-1.89,-1.1672,1.2048;.1668,-2.0474,.7114;3.1479,.0948,-.8773;4.1877,.8227,-.127;1.0729,-2.5847,-.3607;-1.5513,-.9823,2.5485;2.7047,.5871,-2.1931;.598,-1.9166,2.0208;-.2861,-1.3706,2.9409;5.1465,1.5921,-.782;4.2214,.7361,1.2663;6.1241,2.2547,-.0549;5.1949,1.4043,1.9855;6.1516,2.1659,1.3272;.2841,1.0854,-1.6532;-6.8837,.647,-1.3482;-8.3575,.2952,-.4491;-7.3063,-1.0243,-.9578;-6.7091,-.7336,2.7434;-8.2383,-.5798,1.8868;-7.1172,-1.8587,1.4396;-7.6028,1.9084,1.3074;-6.0771,2.2161,.4896;-6.0895,1.6875,2.1781;-3.1966,-1.0886,-.3263;1.8349,-3.2451,.0605;.4923,-3.1377,-1.098;-2.2507,-.5611,3.2509;1.5938,-2.2259,2.3056;.01,-1.247,3.9743;5.1458,1.6573,-1.8615;3.4723,.1512,1.7826;6.868,2.8417,-.5766;5.2042,1.3361,3.0653;6.9116,2.6897,1.8918;-.3071,.1777,-1.7462;.5693,1.2126,-.6121;-.302,1.9429,-1.9698;</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">-1384.97176327</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2809.96958763</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4194.94135090</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7468.49765735</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3273.55630645</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2764.27239200</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1379.30062872</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00411160</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">107.999942615935</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">107.999942615935</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">215.999885231870</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-132.289511598876</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            size="1252"
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-10.5346 -10.4225 -10.3094 -10.1709 -9.5198 -9.0026 -8.8998 0.2421 0.7517 1.1700 1.5256 1.9443 2.5557 2.6919 3.0381 3.1711 3.3439 3.4899 3.7711 3.8089 3.9572 4.0231 4.1434 4.3506 4.3941 4.4588 4.6746 4.7104 4.8400 4.8704 5.0182 5.1002 5.1705 5.2974 5.3747 5.5421 5.5624 5.7115 5.8781 5.9503 5.9635 6.0797 6.1311 6.1798 6.3259 6.4081 6.5399 6.6070 6.7237 6.7805 6.8985 6.9353 7.2486 7.2914 7.4672 7.5510 7.6170 7.6538 7.7871 7.9487 8.0187 8.1480 8.1896 8.2309 8.3631 8.5033 8.5649 8.8668 8.9376 9.0204 9.2107 9.2491 9.3264 9.3860 9.4950 9.5382 9.5827 9.6675 9.7796 9.8394 10.0453 10.1514 10.2021 10.4731 10.5905 10.6578 10.7208 10.8015 10.9331 11.0020 11.1131 11.2105 11.2383 11.3518 11.4758 11.5619 11.6044 11.7259 11.7546 11.7970 11.8715 11.9738 12.0725 12.1139 12.2238 12.3193 12.3571 12.5932 12.7401 12.8013 12.8774 13.0011 13.1207 13.1986 13.2459 13.3215 13.4182 13.5379 13.5828 13.6838 13.6988 13.7828 13.8931 13.9655 14.0465 14.1219 14.1911 14.2777 14.3489 14.3764 14.4408 14.5169 14.5481 14.6467 14.6951 14.7568 14.7954 14.8748 14.9706 15.1168 15.1808 15.2337 15.3751 15.3883 15.5123 15.6658 15.7907 15.9184 16.0124 16.1248 16.1523 16.2421 16.3027 16.3576 16.4882 16.7101 16.7624 17.0112 17.0785 17.2531 17.3952 17.4713 17.5523 17.6616 17.7033 17.8853 17.9960 18.2088 18.3110 18.4345 18.5546 18.7267 18.8451 19.0674 19.2812 19.3391 19.4995 19.6983 19.8290 19.9556 20.0304 20.0889 20.2146 20.3200 20.3991 20.4335 20.6437 20.6807 20.7145 20.8752 20.9434 21.1076 21.1712 21.2646 21.3564 21.4659 21.6183 21.7049 21.8977 22.0001 22.1229 22.1750 22.3381 22.4829 22.5969 22.8110 22.8603 22.9853 23.0264 23.1157 23.2504 23.2612 23.4127 23.4941 23.7031 23.7931 23.9237 23.9581 24.2009 24.3122 24.4707 24.7015 24.8447 24.8977 24.9502 25.1347 25.2006 25.2993 25.3984 25.5468 25.7699 26.0155 26.0922 26.3034 26.5343 26.5958 26.8427 26.9568 27.0682 27.1488 27.2590 27.4442 27.5935 27.7648 27.8253 27.8850 28.0444 28.1021 28.2255 28.4849 28.5236 28.5656 28.8491 28.9258 28.9402 29.1885 29.2478 29.3324 29.4634 29.5014 29.6818 29.7351 29.8964 30.0164 30.1921 30.2444 30.3245 30.6119 30.6433 30.8277 30.9495 30.9694 31.0352 31.1388 31.4996 31.6322 31.7020 31.9428 32.0417 32.1015 32.2697 32.3348 32.5587 32.7505 32.8442 33.0333 33.0974 33.1918 33.3367 33.4751 33.6628 33.7349 33.9557 34.0544 34.1062 34.2756 34.3776 34.4792 34.5699 34.6531 34.8263 34.8521 35.0598 35.3911 35.4710 35.4885 35.5458 35.7324 36.0725 36.1753 36.2668 36.5124 36.5357 36.8094 36.9564 36.9918 37.0790 37.2123 37.4305 37.6285 37.6798 37.7360 37.8637 37.9717 38.2650 38.2821 38.3879 38.5971 38.6352 38.8560 38.9387 39.0194 39.0470 39.1454 39.2666 39.5569 39.5993 39.7954 39.8334 39.9044 40.0293 40.1233 40.1927 40.4278 40.6409 40.8121 41.0473 41.2241 41.2943 41.4430 41.5106 41.6361 41.7212 41.8389 41.9877 42.0317 42.1591 42.3060 42.5369 42.6498 42.7640 42.7920 42.8333 42.8956 42.9963 43.0908 43.2213 43.2547 43.5704 43.7012 43.7577 43.7988 43.9869 44.0726 44.2519 44.3145 44.3912 44.6783 44.7052 44.8377 45.0284 45.0673 45.1612 45.2894 45.4750 45.6195 45.7802 45.9411 46.0442 46.1609 46.2601 46.3098 46.5030 46.5876 46.6607 46.8143 47.0985 47.2086 47.3301 47.3902 47.5598 47.6755 47.8706 47.9586 48.3873 48.4841 48.5188 48.6766 48.8004 48.9829 49.0956 49.2215 49.2987 49.4224 49.5929 49.8709 50.0336 50.1608 50.2018 50.3964 50.5754 50.9410 50.9986 51.1785 51.1919 51.3802 51.6959 51.8405 52.0164 52.0676 52.4227 52.6301 53.1389 53.6042 53.7447 54.0680 54.3923 54.4738 54.6262 54.7870 55.3158 55.6804 55.7699 56.0034 56.3982 56.5489 56.6289 56.9513 57.1044 57.1269 57.3305 57.3888 57.4828 57.7075 57.7719 57.8957 58.1251 58.2534 58.4057 58.5981 58.8758 59.0816 59.1741 59.4672 59.5322 59.6274 59.6732 59.8022 60.2124 60.4006 60.8566 60.9364 61.1949 61.5312 61.6233 61.8725 62.0416 62.2633 62.5569 62.6589 62.9351 63.1273 63.3746 63.4512 63.6875 63.8942 64.2037 64.7593 64.8049 64.8654 64.9958 65.1866 65.4414 65.6467 65.8287 66.2779 66.4686 66.6302 66.8208 67.0085 67.2772 67.4868 67.7497 67.9167 68.0311 68.2431 68.3636 68.4854 68.6425 68.9137 69.1984 69.3699 69.6262 69.8929 70.2574 70.5557 70.7118 70.8261 70.8877 71.1198 71.3014 71.4320 71.5554 71.7420 72.4158 72.4461 72.7349 72.8146 72.9352 73.1823 73.5852 73.7455 74.0422 74.2430 74.3715 74.4448 74.8542 75.0644 75.2507 75.3743 75.6303 75.6610 75.8837 76.0545 76.2257 76.3492 76.3986 76.7758 76.8942 76.9425 77.1624 77.1903 77.2839 77.7236 77.7924 77.9146 77.9475 78.0527 78.2238 78.3107 78.4935 78.8588 78.9456 78.9739 79.0884 79.2239 79.3066 79.3677 79.6192 79.7323 79.7735 79.8660 80.1004 80.2209 80.4446 80.4828 80.6403 80.8931 80.9196 81.0734 81.1749 81.2131 81.4686 81.7605 81.8047 81.8832 81.9863 82.3603 82.4082 82.4515 82.8468 82.9404 83.0719 83.1300 83.3220 83.4114 83.5616 83.6212 83.7578 83.9258 83.9683 84.1972 84.2840 84.4114 84.4668 84.6974 84.7255 84.7966 84.9182 84.9673 85.0819 85.3564 85.4208 85.6538 85.7256 85.8878 85.9377 86.0531 86.1456 86.1614 86.2325 86.4345 86.5797 86.7685 86.8834 87.0080 87.1759 87.3140 87.5685 87.6451 87.7842 87.9541 87.9764 88.0499 88.1395 88.1803 88.3564 88.5382 88.6751 88.7205 88.7722 88.8726 89.0221 89.0715 89.3625 89.5011 89.5991 89.7306 89.7956 89.9122 90.1308 90.2096 90.3792 90.5056 90.7398 90.8369 91.0540 91.1642 91.2863 91.3800 91.6087 91.6869 91.7977 91.8420 91.9812 92.1354 92.2919 92.3552 92.4122 92.5666 92.6716 92.7872 92.8470 92.9691 93.0179 93.0826 93.3328 93.4904 93.5783 93.6223 93.7895 93.8686 93.9116 94.1876 94.3303 94.3793 94.5089 94.5917 94.7417 94.7817 95.0096 95.1743 95.2528 95.3358 95.5002 95.6383 95.7670 95.8863 96.1449 96.2478 96.3483 96.4390 96.6394 96.7861 96.8916 97.1216 97.1977 97.2523 97.3624 97.4545 97.6517 97.7365 97.8799 97.9865 98.1506 98.2189 98.4625 98.5252 98.6101 98.6935 98.7691 99.0269 99.1164 99.3290 99.5952 99.6481 99.7413 99.9189 100.1855 100.3160 100.4821 100.5428 100.6639 100.9749 101.0306 101.3004 101.4054 101.5420 101.7040 102.0140 102.2128 102.3218 102.5429 102.6779 102.7544 102.9965 103.0191 103.0829 103.2132 103.2712 103.5075 103.6942 103.8522 103.9985 104.0592 104.1401 104.5379 104.5979 104.6791 104.8832 105.0758 105.2518 105.3509 105.4506 105.4803 105.5705 105.6745 105.8625 105.9053 105.9561 106.2995 106.4538 106.5778 106.6360 106.8005 106.8399 107.0313 107.2023 107.3264 107.4312 107.4709 107.6246 107.7252 108.0481 108.1195 108.2106 108.3925 108.5975 108.8520 109.0186 109.0890 109.2140 109.2259 109.3890 109.4333 109.7441 110.1082 110.1541 110.2615 110.4074 110.5468 110.6634 110.8550 110.9242 111.0332 111.0975 111.1692 111.2806 111.5302 111.6758 111.9944 112.2129 112.2371 112.3568 112.5485 112.8397 112.9345 112.9891 113.2492 113.7455 113.9048 114.0041 114.0155 114.1477 114.2863 114.4235 114.4589 114.6941 114.7569 114.8756 114.9711 115.1997 115.2794 115.4431 115.5003 115.5349 115.6896 115.7718 115.9574 116.2070 116.2225 116.5038 116.5407 116.6370 116.6722 116.7716 117.1246 117.1957 117.4169 117.5124 117.5452 117.6272 117.6617 117.7796 117.8106 118.1309 118.3554 118.5823 118.6580 118.7652 118.9529 118.9681 119.1780 119.2423 119.8070 119.9154 120.0627 120.4605 120.6301 120.8133 121.1240 121.5265 121.6898 121.7328 121.7892 121.8681 122.0562 122.0903 122.2481 122.4542 122.6418 122.8377 123.0043 123.0501 123.1577 123.6369 124.3995 124.8262 124.9089 125.1965 125.5954 125.8489 126.0772 126.1837 126.3858 126.5135 126.7608 126.8907 127.1656 127.4007 127.8623 128.1136 128.1243 128.2531 128.5361 128.5724 128.7252 128.9730 129.0271 129.1947 129.3255 129.4309 129.6404 129.8555 129.9305 130.0197 130.1657 130.3588 130.4852 130.5778 130.5954 130.7352 130.9842 131.4285 131.4796 131.7528 131.8176 131.9778 132.2499 132.3097 132.4144 132.5201 132.5858 132.7626 133.1888 133.3120 133.4717 133.5495 133.7889 133.8608 134.0018 134.2258 134.3129 134.4917 134.7882 134.8145 135.0499 135.3179 135.6128 135.8035 136.0612 136.1515 136.3024 136.7015 137.0233 137.1930 137.5229 137.8433 137.9809 137.9940 138.4130 138.6617 138.8380 139.0302 139.3006 139.5424 140.0146 140.1117 140.1799 140.4105 140.6037 140.8302 141.1882 141.3567 141.8540 141.8896 142.1823 142.2988 142.3272 142.4640 142.6335 142.8807 143.0694 143.6366 143.8969 144.2507 144.4378 144.5679 144.6638 144.6963 144.9665 145.2045 145.2371 145.3945 145.4875 145.6562 145.8407 145.9725 146.0801 146.1613 146.2617 146.3253 146.5552 146.7679 146.9194 147.1149 147.3220 147.4668 147.8348 148.0587 148.2098 148.3303 148.4281 148.4648 148.5613 148.7346 148.7982 148.8379 149.2011 149.3160 149.3684 149.5683 149.6425 149.8777 150.2219 150.3316 150.3942 150.5534 150.9222 151.0438 151.2959 151.5127 151.7723 151.8637 152.2180 152.2768 152.4259 152.7861 153.1000 153.2646 153.7699 154.2954 154.4327 154.6785 154.7614 155.2114 155.4678 155.7109 155.8150 156.1165 156.2637 156.3365 156.6245 157.3445 157.3808 157.6241 157.7044 157.8668 158.0705 158.1764 158.4779 158.6385 158.6503 159.1441 159.2911 159.6786 160.0572 160.6793 161.0743 161.2512 161.7452 161.9472 162.0240 163.0597 163.7420 164.1464 164.1572 164.3704 164.9278 165.8329 167.5208 168.1395 168.3429 169.0221 169.5008 169.8104 170.7983 171.1359 171.5895 172.4059 172.6557 173.2354 174.8262 177.1169 177.7380 178.4846 179.8694 179.9140 181.1884 181.6570 183.5641 185.5622 185.8260 186.3267 186.6331 187.5699 188.0959 188.2486 188.4623 191.6061 192.4255 193.4371 195.9076 196.5760 196.9172 197.4668 200.7357 203.2852 207.5525 208.7611 216.2083 621.2521 622.3526 625.9483 632.0256 632.3399 633.3240 633.9109 635.1299 637.0957 637.5507 637.9408 639.9859 640.5940 646.1393 646.1703 647.7091 647.9773 648.1921 651.4903 659.2470 872.4256 873.5256 882.7679 884.3291 892.7135 900.0506 904.5891 1198.6812 1209.2533 1214.9026</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 N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="53">-0.324292 -0.193323 -0.427544 -0.170002 -0.371193 0.080642 -0.099715 -0.201124 -0.142024 -0.083449 0.238053 -0.250939 -0.303042 -0.300926 0.493978 0.280619 0.077346 0.137435 0.003597 0.019552 -0.180394 0.137244 -0.135214 -0.099327 -0.174831 -0.170371 -0.119811 -0.118896 -0.116443 -0.160076 0.096991 0.080497 0.096487 0.117488 0.088768 0.095091 0.089431 0.094049 0.117352 0.153217 0.103953 0.108041 0.155598 0.123528 0.132473 0.156618 0.116046 0.129463 0.123929 0.127639 0.119579 0.117111 0.131122</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 N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="53">8.3243 8.1933 8.4275 7.1700 7.3712 6.9194 7.0997 7.2011 7.1420 7.0834 5.7619 6.2509 6.3030 6.3009 5.5060 5.7194 5.9227 5.8626 5.9964 5.9804 6.1804 5.8628 6.1352 6.0993 6.1748 6.1704 6.1198 6.1189 6.1164 6.1601 0.9030 0.9195 0.9035 0.8825 0.9112 0.9049 0.9106 0.9060 0.8826 0.8468 0.8960 0.8920 0.8444 0.8765 0.8675 0.8434 0.8840 0.8705 0.8761 0.8724 0.8804 0.8829 0.8689</array>
                     <array dataType="xsd:double" dictRef="o:za" size="53">8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 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 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">-0.3243 -0.1933 -0.4275 -0.1700 -0.3712 0.0806 -0.0997 -0.2011 -0.1420 -0.0834 0.2381 -0.2509 -0.3030 -0.3009 0.4940 0.2806 0.0773 0.1374 0.0036 0.0196 -0.1804 0.1372 -0.1352 -0.0993 -0.1748 -0.1704 -0.1198 -0.1189 -0.1164 -0.1601 0.0970 0.0805 0.0965 0.1175 0.0888 0.0951 0.0894 0.0940 0.1174 0.1532 0.1040 0.1080 0.1556 0.1235 0.1325 0.1566 0.1160 0.1295 0.1239 0.1276 0.1196 0.1171 0.1311</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">2.1084 1.9973 2.0719 3.1763 2.9993 3.3376 2.8961 2.9070 2.7893 2.8587 3.8780 3.9110 3.9078 3.9078 4.2737 4.0386 3.8560 3.9068 3.7419 3.9215 3.9503 4.0691 3.8916 3.9844 3.9745 4.0300 3.9656 3.9591 3.9596 3.8634 1.0109 1.0101 1.0109 1.0190 1.0064 1.0088 1.0065 1.0091 1.0187 1.0506 1.0075 1.0129 1.0282 1.0099 1.0016 1.0344 1.0195 1.0029 1.0026 0.9994 1.0072 0.9927 1.0067</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">2.1084 1.9973 2.0719 3.1763 2.9993 3.3376 2.8961 2.9070 2.7893 2.8587 3.8780 3.9110 3.9078 3.9078 4.2737 4.0386 3.8560 3.9068 3.7419 3.9215 3.9503 4.0691 3.8916 3.9844 3.9745 4.0300 3.9656 3.9591 3.9596 3.8634 1.0109 1.0101 1.0109 1.0190 1.0064 1.0088 1.0065 1.0091 1.0187 1.0506 1.0075 1.0129 1.0282 1.0099 1.0016 1.0344 1.0195 1.0029 1.0026 0.9994 1.0072 0.9927 1.0067</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="56">0.8647 1.1857 0.8934 0.9380 1.8730 1.1683 1.0636 0.9528 1.4345 1.4315 1.0695 1.2742 0.8924 1.8601 1.1693 1.5705 1.4767 0.1133 0.9547 0.9669 0.9692 0.9890 0.9876 0.9888 0.9883 0.9804 0.9874 0.9805 0.9871 0.9877 1.3883 0.9210 1.4100 0.9573 0.9830 1.4053 1.3748 1.0269 0.9907 1.4679 0.9451 1.3912 0.9820 0.9767 1.4664 0.9243 1.4878 0.9637 1.4364 0.9747 1.4095 0.9781 0.9742 0.9672 0.9720 0.9751</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="56">0 10 0 14 1 6 1 19 2 14 3 14 3 15 3 39 4 15 4 16 5 8 5 21 5 29 6 17 7 9 7 21 8 9 8 21 10 11 10 12 10 13 11 30 11 31 11 32 12 33 12 34 12 35 13 36 13 37 13 38 15 20 16 19 16 22 17 18 17 21 18 24 18 25 19 40 19 41 20 23 20 42 22 23 22 43 23 44 24 26 24 45 25 27 25 46 26 28 26 47 27 28 27 48 28 49 29 50 29 51 29 52</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.026201285</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1384.997964556296</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-35.02102 33.43188 -1.58914 2.91973 -3.21782 -0.29809 13.95460 -11.93071 2.02388</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.59043</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.58435</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
