<?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="-4.478866"
                        y3="0.578055"
                        z3="-2.770938"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.823759"
                        y3="-0.612719"
                        z3="-0.540734"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.802319"
                        y3="2.496607"
                        z3="-1.775625"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.360164"
                        y3="0.794766"
                        z3="-2.272304"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.161694"
                        y3="0.388527"
                        z3="-1.962574"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.120927"
                        y3="-1.309504"
                        z3="2.512165"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.938541"
                        y3="-0.950632"
                        z3="0.418443"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.674426"
                        y3="-2.186368"
                        z3="3.7007"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.430062"
                        y3="-1.785511"
                        z3="3.621449"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.503205"
                        y3="-2.305789"
                        z3="4.314549"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.88676"
                        y3="0.918417"
                        z3="-2.872663"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.500093"
                        y3="1.097017"
                        z3="-1.488769"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.088113"
                        y3="2.15015"
                        z3="-3.747469"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.48675"
                        y3="-0.305522"
                        z3="-3.5531"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.587395"
                        y3="1.402501"
                        z3="-2.230333"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.143303"
                        y3="1.269213"
                        z3="-1.807592"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.061475"
                        y3="0.699045"
                        z3="-1.56556"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.438605"
                        y3="-1.224205"
                        z3="1.558088"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.870066"
                        y3="-1.203863"
                        z3="1.92927"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.110046"
                        y3="-0.368013"
                        z3="-1.741721"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.945329"
                        y3="2.521794"
                        z3="-1.225278"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.438798"
                        y3="-1.568174"
                        z3="2.569416"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.371196"
                        y3="1.923516"
                        z3="-0.990597"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.340763"
                        y3="2.833947"
                        z3="-0.823383"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.635604"
                        y3="-0.063148"
                        z3="1.699645"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.463929"
                        y3="-2.316471"
                        z3="2.51832"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.973585"
                        y3="-0.036248"
                        z3="2.054095"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.807075"
                        y3="-2.290364"
                        z3="2.857588"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.563947"
                        y3="-1.151787"
                        z3="2.628907"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.694794"
                        y3="-0.631437"
                        z3="1.52887"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.582535"
                        y3="1.189144"
                        z3="-1.584082"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.133196"
                        y3="1.987348"
                        z3="-0.983804"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.299689"
                        y3="0.229666"
                        z3="-0.858153"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.595227"
                        y3="2.027879"
                        z3="-4.713176"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.153527"
                        y3="2.28367"
                        z3="-3.938752"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.717044"
                        y3="3.058679"
                        z3="-3.279792"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.336562"
                        y3="-1.206366"
                        z3="-2.9572"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.047345"
                        y3="-0.469609"
                        z3="-4.537684"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.559564"
                        y3="-0.167643"
                        z3="-3.685034"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.306155"
                        y3="-0.129333"
                        z3="-2.673062"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.633634"
                        y3="-1.2809"
                        z3="-2.107341"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.871957"
                        y3="-0.061819"
                        z3="-2.460831"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.756695"
                        y3="3.218534"
                        z3="-1.097904"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.381261"
                        y3="2.15413"
                        z3="-0.680642"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.535042"
                        y3="3.799747"
                        z3="-0.37547"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.184236"
                        y3="0.81497"
                        z3="1.258425"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.876322"
                        y3="-3.20008"
                        z3="2.721122"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.556044"
                        y3="0.859046"
                        z3="1.881973"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.259427"
                        y3="-3.161653"
                        z3="3.311774"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.61033"
                        y3="-1.130998"
                        z3="2.903416"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.27414"
                        y3="0.342061"
                        z3="1.288489"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.762181"
                        y3="-1.210452"
                        z3="0.612353"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.681026"
                        y3="-0.50588"
                        z3="1.96488"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" 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 a43" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" 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:-4.4789,.5781,-2.7709;2.8238,-.6127,-.5407;-3.8023,2.4966,-1.7756;-2.3602,.7948,-2.2723;-.1617,.3885,-1.9626;.1209,-1.3095,2.5122;1.9385,-.9506,.4184;1.6744,-2.1864,3.7007;-.4301,-1.7855,3.6214;.5032,-2.3058,4.3145;-5.8868,.9184,-2.8727;-6.5001,1.097,-1.4888;-6.0881,2.1502,-3.7475;-6.4867,-.3055,-3.5531;-3.5874,1.4025,-2.2303;-1.1433,1.2692,-1.8076;1.0615,.699,-1.5656;2.4386,-1.2242,1.5581;3.8701,-1.2039,1.9293;2.11,-.368,-1.7417;-.9453,2.5218,-1.2253;1.4388,-1.5682,2.5694;1.3712,1.9235,-.9906;.3408,2.8339,-.8234;4.6356,-.0631,1.6996;4.4639,-2.3165,2.5183;5.9736,-.0362,2.0541;5.8071,-2.2904,2.8576;6.5639,-1.1518,2.6289;-.6948,-.6314,1.5289;-7.5825,1.1891,-1.5841;-6.1332,1.9873,-.9838;-6.2997,.2297,-.8582;-5.5952,2.0279,-4.7132;-7.1535,2.2837,-3.9388;-5.717,3.0587,-3.2798;-6.3366,-1.2064,-2.9572;-6.0473,-.4696,-4.5377;-7.5596,-.1676,-3.685;-2.3062,-.1293,-2.6731;1.6336,-1.2809,-2.1073;2.872,-.0618,-2.4608;-1.7567,3.2185,-1.0979;2.3813,2.1541,-.6806;.535,3.7997,-.3755;4.1842,.815,1.2584;3.8763,-3.2001,2.7211;6.556,.859,1.882;6.2594,-3.1617,3.3118;7.6103,-1.131,2.9034;-.2741,.3421,1.2885;-.7622,-1.2105,.6124;-1.681,-.5059,1.9649;</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">2813.9350948091 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">7.469e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.548 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">0.271 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.826 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="-4.47886583"
                                 y3="0.57805514"
                                 z3="-2.77093788">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.82375916"
                                 y3="-0.61271882"
                                 z3="-0.54073428">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.80231932"
                                 y3="2.49660703"
                                 z3="-1.77562518">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.36016395"
                                 y3="0.79476586"
                                 z3="-2.27230425">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.16169439"
                                 y3="0.38852654"
                                 z3="-1.96257412">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.12092727"
                                 y3="-1.30950425"
                                 z3="2.51216463">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.93854071"
                                 y3="-0.95063193"
                                 z3="0.41844303">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.67442635"
                                 y3="-2.18636782"
                                 z3="3.70069988">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.4300623"
                                 y3="-1.78551094"
                                 z3="3.62144945">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.50320539"
                                 y3="-2.30578929"
                                 z3="4.31454909">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.88676034"
                                 y3="0.91841674"
                                 z3="-2.87266261">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.50009319"
                                 y3="1.09701735"
                                 z3="-1.48876914">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.08811265"
                                 y3="2.15015004"
                                 z3="-3.74746886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.48675022"
                                 y3="-0.30552219"
                                 z3="-3.5531001">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.58739483"
                                 y3="1.40250058"
                                 z3="-2.2303332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.14330319"
                                 y3="1.26921309"
                                 z3="-1.80759235">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.06147513"
                                 y3="0.69904535"
                                 z3="-1.56555952">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.43860549"
                                 y3="-1.22420538"
                                 z3="1.5580883">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.8700656"
                                 y3="-1.20386264"
                                 z3="1.92927047">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.11004592"
                                 y3="-0.36801254"
                                 z3="-1.74172085">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.94532947"
                                 y3="2.52179403"
                                 z3="-1.22527818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.43879786"
                                 y3="-1.56817369"
                                 z3="2.56941583">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.37119621"
                                 y3="1.92351617"
                                 z3="-0.99059734">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.34076324"
                                 y3="2.83394668"
                                 z3="-0.82338303">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.63560386"
                                 y3="-0.0631485"
                                 z3="1.69964457">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.46392892"
                                 y3="-2.31647071"
                                 z3="2.5183204">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.97358543"
                                 y3="-0.03624808"
                                 z3="2.05409492">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.80707494"
                                 y3="-2.29036399"
                                 z3="2.85758813">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.56394686"
                                 y3="-1.1517874"
                                 z3="2.62890711">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.69479367"
                                 y3="-0.63143748"
                                 z3="1.52886971">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.58253453"
                                 y3="1.18914418"
                                 z3="-1.58408217">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.13319615"
                                 y3="1.98734816"
                                 z3="-0.9838037">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.29968939"
                                 y3="0.22966598"
                                 z3="-0.85815262">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.59522674"
                                 y3="2.02787894"
                                 z3="-4.71317616">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.15352663"
                                 y3="2.28367046"
                                 z3="-3.93875198">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.71704403"
                                 y3="3.05867895"
                                 z3="-3.27979183">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.33656181"
                                 y3="-1.20636603"
                                 z3="-2.95720048">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.04734454"
                                 y3="-0.46960945"
                                 z3="-4.53768401">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.55956398"
                                 y3="-0.16764329"
                                 z3="-3.68503421">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.30615522"
                                 y3="-0.12933273"
                                 z3="-2.67306194">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.63363357"
                                 y3="-1.28089975"
                                 z3="-2.10734133">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.8719571"
                                 y3="-0.06181887"
                                 z3="-2.46083081">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.75669509"
                                 y3="3.2185336"
                                 z3="-1.09790448">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.38126063"
                                 y3="2.15413041"
                                 z3="-0.68064198">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.53504164"
                                 y3="3.79974673"
                                 z3="-0.37547004">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.18423582"
                                 y3="0.8149702"
                                 z3="1.25842461">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.87632248"
                                 y3="-3.20007961"
                                 z3="2.72112187">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.556044"
                                 y3="0.85904616"
                                 z3="1.8819729">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.25942735"
                                 y3="-3.16165311"
                                 z3="3.3117741">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.61033008"
                                 y3="-1.1309983"
                                 z3="2.90341593">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.27414011"
                                 y3="0.34206134"
                                 z3="1.28848876">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.76218114"
                                 y3="-1.21045163"
                                 z3="0.61235313">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.6810261"
                                 y3="-0.50587984"
                                 z3="1.96488038">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a22" 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 a43" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a52" 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:-4.4789,.5781,-2.7709;2.8238,-.6127,-.5407;-3.8023,2.4966,-1.7756;-2.3602,.7948,-2.2723;-.1617,.3885,-1.9626;.1209,-1.3095,2.5122;1.9385,-.9506,.4184;1.6744,-2.1864,3.7007;-.4301,-1.7855,3.6214;.5032,-2.3058,4.3145;-5.8868,.9184,-2.8727;-6.5001,1.097,-1.4888;-6.0881,2.1502,-3.7475;-6.4868,-.3055,-3.5531;-3.5874,1.4025,-2.2303;-1.1433,1.2692,-1.8076;1.0615,.699,-1.5656;2.4386,-1.2242,1.5581;3.8701,-1.2039,1.9293;2.11,-.368,-1.7417;-.9453,2.5218,-1.2253;1.4388,-1.5682,2.5694;1.3712,1.9235,-.9906;.3408,2.8339,-.8234;4.6356,-.0631,1.6996;4.4639,-2.3165,2.5183;5.9736,-.0362,2.0541;5.8071,-2.2904,2.8576;6.5639,-1.1518,2.6289;-.6948,-.6314,1.5289;-7.5825,1.1891,-1.5841;-6.1332,1.9873,-.9838;-6.2997,.2297,-.8582;-5.5952,2.0279,-4.7132;-7.1535,2.2837,-3.9388;-5.717,3.0587,-3.2798;-6.3366,-1.2064,-2.9572;-6.0473,-.4696,-4.5377;-7.5596,-.1676,-3.685;-2.3062,-.1293,-2.6731;1.6336,-1.2809,-2.1073;2.872,-.0618,-2.4608;-1.7567,3.2185,-1.0979;2.3813,2.1541,-.6806;.535,3.7997,-.3755;4.1842,.815,1.2584;3.8763,-3.2001,2.7211;6.556,.859,1.882;6.2594,-3.1617,3.3118;7.6103,-1.131,2.9034;-.2741,.3421,1.2885;-.7622,-1.2105,.6124;-1.681,-.5059,1.9649;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.478866"
                        y3="0.578055"
                        z3="-2.770938"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.823759"
                        y3="-0.612719"
                        z3="-0.540734"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.802319"
                        y3="2.496607"
                        z3="-1.775625"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.360164"
                        y3="0.794766"
                        z3="-2.272304"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.161694"
                        y3="0.388527"
                        z3="-1.962574"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.120927"
                        y3="-1.309504"
                        z3="2.512165"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.938541"
                        y3="-0.950632"
                        z3="0.418443"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.674426"
                        y3="-2.186368"
                        z3="3.7007"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.430062"
                        y3="-1.785511"
                        z3="3.621449"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.503205"
                        y3="-2.305789"
                        z3="4.314549"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.88676"
                        y3="0.918417"
                        z3="-2.872663"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.500093"
                        y3="1.097017"
                        z3="-1.488769"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.088113"
                        y3="2.15015"
                        z3="-3.747469"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.48675"
                        y3="-0.305522"
                        z3="-3.5531"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.587395"
                        y3="1.402501"
                        z3="-2.230333"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.143303"
                        y3="1.269213"
                        z3="-1.807592"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.061475"
                        y3="0.699045"
                        z3="-1.56556"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.438605"
                        y3="-1.224205"
                        z3="1.558088"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.870066"
                        y3="-1.203863"
                        z3="1.92927"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.110046"
                        y3="-0.368013"
                        z3="-1.741721"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.945329"
                        y3="2.521794"
                        z3="-1.225278"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.438798"
                        y3="-1.568174"
                        z3="2.569416"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.371196"
                        y3="1.923516"
                        z3="-0.990597"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.340763"
                        y3="2.833947"
                        z3="-0.823383"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.635604"
                        y3="-0.063148"
                        z3="1.699645"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.463929"
                        y3="-2.316471"
                        z3="2.51832"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.973585"
                        y3="-0.036248"
                        z3="2.054095"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.807075"
                        y3="-2.290364"
                        z3="2.857588"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.563947"
                        y3="-1.151787"
                        z3="2.628907"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.694794"
                        y3="-0.631437"
                        z3="1.52887"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.582535"
                        y3="1.189144"
                        z3="-1.584082"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.133196"
                        y3="1.987348"
                        z3="-0.983804"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.299689"
                        y3="0.229666"
                        z3="-0.858153"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.595227"
                        y3="2.027879"
                        z3="-4.713176"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.153527"
                        y3="2.28367"
                        z3="-3.938752"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.717044"
                        y3="3.058679"
                        z3="-3.279792"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.336562"
                        y3="-1.206366"
                        z3="-2.9572"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.047345"
                        y3="-0.469609"
                        z3="-4.537684"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.559564"
                        y3="-0.167643"
                        z3="-3.685034"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.306155"
                        y3="-0.129333"
                        z3="-2.673062"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.633634"
                        y3="-1.2809"
                        z3="-2.107341"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.871957"
                        y3="-0.061819"
                        z3="-2.460831"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.756695"
                        y3="3.218534"
                        z3="-1.097904"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.381261"
                        y3="2.15413"
                        z3="-0.680642"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.535042"
                        y3="3.799747"
                        z3="-0.37547"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.184236"
                        y3="0.81497"
                        z3="1.258425"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.876322"
                        y3="-3.20008"
                        z3="2.721122"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.556044"
                        y3="0.859046"
                        z3="1.881973"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.259427"
                        y3="-3.161653"
                        z3="3.311774"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.61033"
                        y3="-1.130998"
                        z3="2.903416"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.27414"
                        y3="0.342061"
                        z3="1.288489"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.762181"
                        y3="-1.210452"
                        z3="0.612353"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.681026"
                        y3="-0.50588"
                        z3="1.96488"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" 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 a43" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" 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:-4.4789,.5781,-2.7709;2.8238,-.6127,-.5407;-3.8023,2.4966,-1.7756;-2.3602,.7948,-2.2723;-.1617,.3885,-1.9626;.1209,-1.3095,2.5122;1.9385,-.9506,.4184;1.6744,-2.1864,3.7007;-.4301,-1.7855,3.6214;.5032,-2.3058,4.3145;-5.8868,.9184,-2.8727;-6.5001,1.097,-1.4888;-6.0881,2.1502,-3.7475;-6.4867,-.3055,-3.5531;-3.5874,1.4025,-2.2303;-1.1433,1.2692,-1.8076;1.0615,.699,-1.5656;2.4386,-1.2242,1.5581;3.8701,-1.2039,1.9293;2.11,-.368,-1.7417;-.9453,2.5218,-1.2253;1.4388,-1.5682,2.5694;1.3712,1.9235,-.9906;.3408,2.8339,-.8234;4.6356,-.0631,1.6996;4.4639,-2.3165,2.5183;5.9736,-.0362,2.0541;5.8071,-2.2904,2.8576;6.5639,-1.1518,2.6289;-.6948,-.6314,1.5289;-7.5825,1.1891,-1.5841;-6.1332,1.9873,-.9838;-6.2997,.2297,-.8582;-5.5952,2.0279,-4.7132;-7.1535,2.2837,-3.9388;-5.717,3.0587,-3.2798;-6.3366,-1.2064,-2.9572;-6.0473,-.4696,-4.5377;-7.5596,-.1676,-3.685;-2.3062,-.1293,-2.6731;1.6336,-1.2809,-2.1073;2.872,-.0618,-2.4608;-1.7567,3.2185,-1.0979;2.3813,2.1541,-.6806;.535,3.7997,-.3755;4.1842,.815,1.2584;3.8763,-3.2001,2.7211;6.556,.859,1.882;6.2594,-3.1617,3.3118;7.6103,-1.131,2.9034;-.2741,.3421,1.2885;-.7622,-1.2105,.6124;-1.681,-.5059,1.9649;</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">-1384.97041728</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2813.93509481</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4198.90551209</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7476.66114441</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3277.75563232</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2764.27146541</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1379.30104813</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00411032</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">107.999953588390</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">107.999953588390</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">215.999907176781</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-132.292507107891</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1252">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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1252">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1252"
                            units="nonsi:electronvolt">-525.2460 -524.7105 -522.9267 -395.3015 -394.4295 -394.1274 -393.7839 -393.7200 -392.9426 -392.7357 -284.1794 -282.3134 -281.9721 -281.9288 -281.6653 -281.4813 -281.2825 -280.9893 -280.5839 -280.3820 -280.1191 -280.1057 -280.0425 -279.9370 -279.9343 -279.8987 -279.8490 -279.6600 -279.5356 -279.5348 -34.5720 -34.1205 -33.9147 -31.3510 -30.3657 -29.3229 -28.6910 -28.4036 -27.0673 -26.7762 -25.7705 -25.5371 -24.6461 -24.0952 -23.7494 -23.6608 -22.7271 -22.3313 -22.2994 -21.7505 -21.2909 -21.0139 -20.3714 -19.9546 -19.9005 -19.6185 -18.9776 -18.4840 -17.9427 -17.5742 -17.3306 -17.1756 -17.0705 -16.8848 -16.6735 -16.4587 -16.4266 -16.1736 -15.7999 -15.6627 -15.4322 -15.2577 -15.2339 -15.1465 -14.7405 -14.5776 -14.4842 -14.4011 -14.3570 -14.3004 -14.1874 -13.9525 -13.5826 -13.5095 -13.3463 -13.2965 -13.0574 -12.9831 -12.8751 -12.7229 -12.5317 -12.4949 -12.1183 -12.0481 -11.7270 -11.4209 -11.1072 -10.9491 -10.7721 -10.7162 -10.5725 -10.4977 -10.2930 -10.2208 -9.7146 -9.4395 -9.1124 -8.9393 0.3087 0.9003 1.0927 1.6219 1.7362 2.5311 2.7037 3.0224 3.3723 3.4253 3.7176 3.7513 3.8747 3.9752 4.0457 4.2117 4.2621 4.4038 4.4985 4.6728 4.7137 4.8550 4.9045 5.0555 5.1237 5.1462 5.3676 5.4725 5.5816 5.6785 5.7945 5.8220 6.0063 6.0898 6.1419 6.2026 6.2351 6.3548 6.5040 6.5822 6.6856 6.7731 6.8057 6.9194 6.9785 7.0804 7.2056 7.4256 7.5413 7.6441 7.6817 7.8380 7.9359 8.0645 8.1475 8.2190 8.3955 8.4610 8.5287 8.7221 8.8071 8.9487 8.9600 9.0717 9.1654 9.3102 9.4107 9.4834 9.5826 9.6243 9.6859 9.7744 9.9653 10.0730 10.1990 10.2830 10.3622 10.4979 10.5804 10.7560 10.8874 10.9701 11.0239 11.1183 11.2133 11.3250 11.4005 11.5228 11.6535 11.7220 11.8162 11.8705 11.9240 11.9509 12.0022 12.1050 12.2425 12.2754 12.4107 12.5196 12.5874 12.7272 12.8207 12.9497 12.9679 13.1243 13.2676 13.3524 13.4587 13.5417 13.6220 13.6788 13.7175 13.8151 13.9302 13.9657 14.0586 14.0877 14.1536 14.2189 14.2655 14.3408 14.4683 14.5075 14.5421 14.7003 14.7675 14.7940 14.8929 14.9043 14.9723 15.0590 15.1521 15.2582 15.3188 15.3982 15.6351 15.6707 15.7261 15.7907 15.9074 15.9529 16.0549 16.0671 16.1627 16.2875 16.4892 16.5785 16.7673 16.9303 17.1606 17.2351 17.2947 17.4279 17.5729 17.5834 17.7134 17.7319 17.8659 18.0627 18.2149 18.3927 18.4450 18.5975 18.8565 18.9136 19.0001 19.2085 19.2623 19.4006 19.6344 19.6461 19.9064 20.0331 20.0622 20.1770 20.3080 20.3804 20.5345 20.6687 20.6788 20.7615 20.8264 20.9198 21.0403 21.1482 21.3392 21.4426 21.4941 21.6559 21.7854 21.9054 22.0009 22.1400 22.2223 22.4045 22.5289 22.5833 22.7196 22.8456 22.9168 23.1380 23.2499 23.4271 23.4610 23.5633 23.6592 23.7231 23.8507 24.0371 24.1427 24.1749 24.3287 24.6980 24.7737 24.8692 25.0935 25.1316 25.2640 25.3812 25.4987 25.6736 25.7333 25.8477 25.9879 26.0894 26.4649 26.5641 26.5998 26.7300 26.9218 26.9937 27.1555 27.3489 27.4255 27.5822 27.6592 27.7919 27.9198 28.1541 28.2231 28.2973 28.4890 28.5808 28.7145 28.8782 28.9139 29.0146 29.1478 29.3080 29.4032 29.4228 29.5714 29.6868 29.9495 30.0175 30.0409 30.2730 30.4407 30.6023 30.7402 30.8231 30.9786 31.0064 31.2272 31.3130 31.4278 31.6292 31.8745 31.9142 32.0293 32.2051 32.3584 32.5037 32.5557 32.7522 32.8223 32.9511 33.0381 33.2833 33.4875 33.5692 33.7320 33.8095 34.0155 34.1353 34.2454 34.3431 34.5120 34.5498 34.6238 34.7267 34.8344 34.8739 35.0200 35.1975 35.3520 35.5635 35.5996 35.6766 35.8820 36.1400 36.2118 36.3652 36.4718 36.7113 36.8589 36.8796 36.9756 37.2336 37.4043 37.4607 37.6054 37.8689 37.9358 37.9935 38.1169 38.2542 38.4698 38.5245 38.5855 38.7497 38.8410 39.0054 39.0292 39.2322 39.2882 39.5012 39.5512 39.8432 39.8881 39.9527 40.0217 40.1987 40.3482 40.5267 40.6200 40.6988 40.7666 40.9956 41.0783 41.1721 41.2559 41.4205 41.7273 41.8255 41.9281 42.0158 42.0837 42.2947 42.4395 42.5251 42.5829 42.6692 42.8625 42.8967 43.1380 43.1975 43.3350 43.5100 43.5455 43.8228 43.8716 43.9607 43.9842 44.1798 44.3178 44.3528 44.4901 44.6544 44.6925 44.8975 44.9574 45.0241 45.1096 45.3987 45.4362 45.5922 45.6723 45.7978 45.8794 45.9734 46.1729 46.2603 46.4172 46.4709 46.6107 46.8800 46.9165 47.0672 47.3608 47.4469 47.5640 47.6016 47.6288 47.8101 47.9520 48.3398 48.4232 48.5135 48.5894 48.7925 48.9331 49.1139 49.1714 49.3754 49.4771 49.8139 49.9379 50.0921 50.3072 50.3972 50.6881 50.7621 50.8531 51.1569 51.2559 51.3809 51.5694 51.7969 51.9131 52.2300 52.3525 52.5433 53.1217 53.5031 53.7043 53.8132 54.0726 54.4337 54.5856 54.9240 55.0624 55.1713 55.5852 55.7069 55.9601 56.2614 56.4911 56.7331 56.7993 56.8933 56.9438 57.2504 57.4270 57.5829 57.6075 57.8552 57.9315 58.0245 58.2584 58.4522 58.5961 58.7794 59.0317 59.2435 59.3448 59.6591 59.7450 59.8712 60.1510 60.1743 60.2778 60.4564 60.8891 61.1132 61.4563 61.5631 61.8379 62.0812 62.3727 62.4010 62.5749 62.6913 62.7698 63.3602 63.4842 63.8475 63.8846 63.9985 64.3617 64.7608 64.9344 65.1444 65.4188 65.7020 65.8226 66.1907 66.4747 66.6609 66.8595 67.0937 67.2877 67.3999 67.6944 67.8134 67.9798 68.1661 68.1918 68.3256 68.7442 68.8674 69.0954 69.4520 69.5036 69.7628 70.2922 70.4288 70.4770 70.5966 70.7696 70.8380 70.9832 71.1032 71.2963 71.7801 72.0832 72.3518 72.6060 72.7760 72.9622 73.0303 73.4654 73.5594 73.9673 74.2878 74.4374 74.6531 74.8332 74.9624 75.1330 75.4738 75.6397 75.7602 75.9522 75.9881 76.1198 76.3557 76.4442 76.5526 76.8444 76.9642 77.1738 77.1977 77.2842 77.5129 77.6505 77.7624 77.9201 78.0005 78.2671 78.5555 78.8104 78.8707 78.9133 78.9567 79.1703 79.2138 79.2534 79.4218 79.4527 79.5272 79.7452 79.8892 80.0131 80.2090 80.3071 80.4562 80.6862 80.7581 80.8590 80.9106 81.0139 81.3001 81.4213 81.4875 82.0143 82.1351 82.4029 82.4560 82.5383 82.6785 82.8845 82.9743 83.1083 83.3006 83.4249 83.4390 83.6290 83.6442 83.8609 83.8763 84.1267 84.2412 84.4053 84.4743 84.5471 84.6041 84.8271 84.8731 84.9644 85.0867 85.2292 85.2740 85.3703 85.5972 85.6126 85.6484 85.8222 85.9366 86.0042 86.1096 86.2352 86.3033 86.4215 86.6070 86.6985 86.8081 86.9580 87.0332 87.1463 87.3036 87.3825 87.5563 87.7927 87.9353 88.0890 88.1217 88.3610 88.5488 88.6005 88.6667 88.8782 88.9672 89.0593 89.1528 89.2497 89.5303 89.6772 89.7980 89.8852 89.9714 90.0097 90.2762 90.3211 90.5204 90.6515 90.8440 90.8902 91.0783 91.1939 91.3940 91.4427 91.6020 91.6568 91.7283 91.8368 91.9565 92.1713 92.2678 92.3911 92.4388 92.6501 92.7924 92.8270 92.9583 93.0018 93.1176 93.3030 93.3692 93.4576 93.4925 93.6199 93.7664 93.8609 93.9009 94.0226 94.1493 94.3328 94.5384 94.7164 94.8258 94.8919 95.0726 95.1862 95.2585 95.3530 95.6213 95.6971 95.7296 95.9118 96.1397 96.2746 96.3508 96.4816 96.6362 96.9291 96.9845 97.0603 97.0989 97.2051 97.4155 97.5104 97.6115 97.7539 97.8080 97.9250 97.9991 98.2296 98.2871 98.5575 98.6820 98.6958 98.8317 98.8762 99.0577 99.2669 99.4509 99.5582 99.5763 99.9033 100.0486 100.0870 100.3851 100.7446 100.8477 101.0739 101.2988 101.3737 101.5744 101.6894 101.8871 102.1237 102.2881 102.5318 102.6250 102.8293 102.8831 103.0700 103.0991 103.1495 103.4536 103.5868 103.7284 103.7982 103.9589 103.9802 104.1996 104.2964 104.4715 104.5969 104.6908 104.8396 105.0250 105.1738 105.3555 105.5144 105.5590 105.7177 105.7869 105.8773 106.0253 106.1559 106.2871 106.4063 106.6745 106.8122 106.8794 107.0068 107.3056 107.4252 107.5199 107.7231 107.8175 107.8841 107.9757 108.0331 108.1550 108.3269 108.6127 108.7230 108.9811 109.0135 109.1203 109.2633 109.3432 109.6267 109.6702 109.8983 110.0959 110.2559 110.3324 110.5127 110.5863 110.8600 110.9032 111.0066 111.1536 111.3019 111.4301 111.6195 111.9237 112.0603 112.3951 112.4587 112.6099 112.8180 112.8984 112.9783 113.1727 113.1944 113.4362 113.7037 113.9474 114.0560 114.1758 114.2541 114.2993 114.5996 114.6519 114.8174 114.9083 114.9401 114.9909 115.1118 115.3748 115.5103 115.5302 115.6090 115.6691 115.7326 115.8992 116.1832 116.2321 116.3292 116.5390 116.6490 116.7643 116.9750 117.1587 117.3321 117.4344 117.5527 117.6599 117.6763 117.8045 118.0277 118.1562 118.3624 118.5840 118.7767 118.9582 119.0390 119.1485 119.1891 119.3865 119.5575 119.9698 120.0372 120.2734 120.6318 120.6596 120.8972 121.1820 121.4655 121.5200 121.7290 121.7993 121.8933 121.9663 122.1307 122.3922 122.5031 122.7881 122.8556 123.0877 123.1872 123.6619 123.6995 124.2126 124.5095 124.7203 125.3181 125.4560 125.7916 126.1782 126.3495 126.3697 126.5086 126.8754 127.2366 127.4744 127.6475 128.1335 128.2035 128.4652 128.5085 128.6813 128.7351 128.7499 128.9944 129.0168 129.2635 129.3440 129.4822 129.6739 129.7799 129.8299 130.0562 130.1934 130.3485 130.4851 130.5335 130.6040 130.6664 130.8752 131.0189 131.1601 131.2989 131.5942 131.8006 132.0745 132.2379 132.3716 132.4360 132.5702 132.8510 132.9594 133.1553 133.3566 133.4085 133.7292 133.7679 133.9565 133.9643 134.0480 134.3967 134.5332 134.6129 134.8625 135.4250 135.6506 135.8085 136.0941 136.2261 136.3629 136.6123 136.9976 137.4871 137.5900 137.7266 137.7392 138.0337 138.4400 138.6903 138.8269 139.1706 139.3382 139.8068 140.0023 140.1162 140.1815 140.2775 140.7631 140.9678 141.2826 141.7013 141.7917 141.9754 142.0922 142.3529 142.4483 142.5297 142.6420 142.7358 143.0663 143.5893 143.8045 143.9687 144.2304 144.3629 144.5359 144.6525 144.8160 144.9130 145.0462 145.2737 145.3954 145.4611 145.7481 145.8006 146.0167 146.1501 146.2749 146.3351 146.7686 146.9085 147.0159 147.2154 147.5322 147.5718 148.0535 148.2942 148.3098 148.4461 148.4931 148.5728 148.6509 148.8404 148.8836 148.9333 149.2537 149.3766 149.4479 149.5526 149.9372 150.0273 150.2883 150.4132 150.6364 150.8893 150.9696 151.1298 151.5009 151.6291 151.7315 151.7996 152.0942 152.2869 152.8187 153.0703 153.2432 153.5103 154.2475 154.5549 154.6299 154.7286 155.0982 155.4072 155.6933 155.7782 156.0357 156.1746 156.4713 156.7544 157.1081 157.3541 157.4808 157.7366 157.8046 157.9391 158.0913 158.2529 158.6610 158.7479 158.8987 159.1105 159.6804 159.7916 160.5144 160.6745 160.9079 161.5949 161.9171 161.9848 162.8517 163.4614 164.1996 164.2172 164.4413 165.6126 166.3634 166.4391 167.5921 167.6358 168.5794 169.0296 169.4173 169.5725 170.5504 171.1695 171.9387 172.2446 172.7358 173.2673 175.5251 177.1611 177.7691 178.5013 179.9113 181.0576 181.3027 182.1959 183.6121 185.3728 185.8502 186.3439 187.0706 188.1436 188.4618 188.5613 188.9751 190.5957 192.3745 193.4756 195.9612 196.8520 196.9690 198.0468 200.7710 203.5215 207.6281 208.8119 216.3125 619.1397 622.3947 627.0118 631.2833 632.5187 633.4179 633.8190 634.8608 636.4421 637.5230 638.1592 639.9465 641.4647 646.1397 646.1821 647.9092 648.3032 649.5172 651.4976 659.4349 872.8917 873.5788 882.9319 886.4324 893.5914 900.5368 904.8360 1198.7057 1208.0702 1214.9497</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">-0.325062 -0.197422 -0.427862 -0.167654 -0.342538 0.081767 -0.136426 -0.172674 -0.144862 -0.109362 0.240267 -0.303877 -0.301960 -0.250973 0.494449 0.259369 0.085790 0.196107 0.070917 0.047751 -0.181929 0.089918 -0.166105 -0.097774 -0.157075 -0.146813 -0.133140 -0.136096 -0.114158 -0.139665 0.089303 0.118313 0.094585 0.093875 0.088804 0.117977 0.096471 0.096310 0.080441 0.152411 0.098390 0.101639 0.154451 0.119903 0.132183 0.109330 0.117726 0.122505 0.126281 0.126721 0.106313 0.118501 0.124659</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">8.3251 8.1974 8.4279 7.1677 7.3425 6.9182 7.1364 7.1727 7.1449 7.1094 5.7597 6.3039 6.3020 6.2510 5.5056 5.7406 5.9142 5.8039 5.9291 5.9522 6.1819 5.9101 6.1661 6.0978 6.1571 6.1468 6.1331 6.1361 6.1142 6.1397 0.9107 0.8817 0.9054 0.9061 0.9112 0.8820 0.9035 0.9037 0.9196 0.8476 0.9016 0.8984 0.8455 0.8801 0.8678 0.8907 0.8823 0.8775 0.8737 0.8733 0.8937 0.8815 0.8753</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">-0.3251 -0.1974 -0.4279 -0.1677 -0.3425 0.0818 -0.1364 -0.1727 -0.1449 -0.1094 0.2403 -0.3039 -0.3020 -0.2510 0.4944 0.2594 0.0858 0.1961 0.0709 0.0478 -0.1819 0.0899 -0.1661 -0.0978 -0.1571 -0.1468 -0.1331 -0.1361 -0.1142 -0.1397 0.0893 0.1183 0.0946 0.0939 0.0888 0.1180 0.0965 0.0963 0.0804 0.1524 0.0984 0.1016 0.1545 0.1199 0.1322 0.1093 0.1177 0.1225 0.1263 0.1267 0.1063 0.1185 0.1247</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">2.1094 2.0137 2.0715 3.1738 3.0274 3.3554 2.8853 2.9387 2.7742 2.8482 3.8742 3.9082 3.9071 3.9110 4.2731 4.0434 3.9041 3.8378 3.5891 3.8647 3.9410 4.1631 3.9047 3.9838 4.0191 4.0208 3.9713 3.9798 3.9622 3.8721 1.0064 1.0183 1.0091 1.0089 1.0062 1.0192 1.0110 1.0108 1.0100 1.0521 1.0249 0.9946 1.0295 1.0123 1.0028 1.0138 1.0337 1.0024 1.0019 0.9993 0.9951 0.9980 1.0107</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">2.1094 2.0137 2.0715 3.1738 3.0274 3.3554 2.8853 2.9387 2.7742 2.8482 3.8742 3.9082 3.9071 3.9110 4.2731 4.0434 3.9041 3.8378 3.5891 3.8647 3.9410 4.1631 3.9047 3.9838 4.0191 4.0208 3.9713 3.9798 3.9622 3.8721 1.0064 1.0183 1.0091 1.0089 1.0062 1.0192 1.0110 1.0108 1.0100 1.0521 1.0249 0.9946 1.0295 1.0123 1.0028 1.0138 1.0337 1.0024 1.0019 0.9993 0.9951 0.9980 1.0107</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">0.8650 1.1861 0.9033 0.9447 1.8721 1.1685 1.0609 0.9525 1.4276 1.4976 1.0596 1.2752 0.8982 1.7921 1.1768 1.6076 1.4611 0.1151 0.9674 0.9669 0.9541 0.9805 0.9876 0.9877 0.9875 0.9805 0.9880 0.9891 0.9892 0.9874 1.4042 0.9248 1.3943 0.9022 1.0588 1.3461 1.3574 1.0104 0.9813 1.4499 0.9471 1.4137 0.9792 0.9807 1.4850 0.9714 1.4746 0.9674 1.4213 0.9775 1.4334 0.9752 0.9727 0.9727 0.9692 0.9769</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">-0.026590108</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1384.997007388729</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-27.88513 27.66760 -0.21753 9.39171 -8.42463 0.96708 -19.34046 17.06569 -2.27477</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.48136</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.30711</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
