<?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="-6.217158"
                        y3="0.350343"
                        z3="-0.497286"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.678911"
                        y3="-0.08133"
                        z3="-0.481024"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.612203"
                        y3="-1.475883"
                        z3="0.697238"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.099854"
                        y3="-0.200193"
                        z3="-0.445518"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.854913"
                        y3="-0.160637"
                        z3="-0.663886"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.38718"
                        y3="-0.527634"
                        z3="1.813439"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.656968"
                        y3="0.713154"
                        z3="-0.967039"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.734289"
                        y3="-1.592052"
                        z3="0.534892"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.788826"
                        y3="-1.610449"
                        z3="2.463923"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.587143"
                        y3="-2.233454"
                        z3="1.692473"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-7.632308"
                        y3="0.305758"
                        z3="-0.178028"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-8.190962"
                        y3="1.503256"
                        z3="-0.9368"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-8.270784"
                        y3="-0.979338"
                        z3="-0.691954"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-7.855576"
                        y3="0.489054"
                        z3="1.318743"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.353212"
                        y3="-0.535557"
                        z3="-0.008706"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.888675"
                        y3="-0.804633"
                        z3="-0.143263"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.628346"
                        y3="-0.618929"
                        z3="-0.458259"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.794594"
                        y3="0.5001"
                        z3="-0.430536"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.934424"
                        y3="1.329611"
                        z3="-0.861145"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.448317"
                        y3="0.191538"
                        z3="-1.121864"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.745009"
                        y3="-1.959766"
                        z3="0.629167"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.975816"
                        y3="-0.527969"
                        z3="0.610551"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.369794"
                        y3="-1.758799"
                        z3="0.28659"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.460345"
                        y3="-2.422743"
                        z3="0.831823"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.23735"
                        y3="1.027322"
                        z3="-0.471218"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.713874"
                        y3="2.450072"
                        z3="-1.667335"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.293901"
                        y3="1.83047"
                        z3="-0.875495"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.770073"
                        y3="3.245739"
                        z3="-2.066573"/>
                  <atom elementType="C"
                        id="a29"
                        x3="7.066354"
                        y3="2.940947"
                        z3="-1.669946"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.451804"
                        y3="0.394877"
                        z3="2.408302"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.736401"
                        y3="2.435155"
                        z3="-0.598571"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-9.266015"
                        y3="1.577525"
                        z3="-0.774758"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-8.020114"
                        y3="1.408868"
                        z3="-2.009672"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-8.067738"
                        y3="-1.118843"
                        z3="-1.754629"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.926534"
                        y3="-1.858399"
                        z3="-0.152904"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-9.352832"
                        y3="-0.91533"
                        z3="-0.570907"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.352165"
                        y3="1.386311"
                        z3="1.681909"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.508878"
                        y3="-0.363144"
                        z3="1.898184"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.922099"
                        y3="0.611898"
                        z3="1.510955"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.006633"
                        y3="0.622721"
                        z3="-1.021159"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.510325"
                        y3="-0.064299"
                        z3="-2.185373"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.199173"
                        y3="1.253329"
                        z3="-1.050559"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.596945"
                        y3="-2.467151"
                        z3="1.049095"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.635245"
                        y3="-2.126327"
                        z3="0.433016"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.306433"
                        y3="-3.316706"
                        z3="1.421798"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.441259"
                        y3="0.152761"
                        z3="0.130196"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.707255"
                        y3="2.6965"
                        z3="-1.975025"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.300006"
                        y3="1.57924"
                        z3="-0.567701"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.582205"
                        y3="4.11115"
                        z3="-2.688157"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.892142"
                        y3="3.56659"
                        z3="-1.98169"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.554514"
                        y3="1.369168"
                        z3="1.938469"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.431313"
                        y3="0.041025"
                        z3="2.280386"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.677516"
                        y3="0.484394"
                        z3="3.466749"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a7" 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 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" 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 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a23 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 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
               </bondArray>
               <formula concise="C20H23N7O3">
                  <atomArray count="20 23 7 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2590999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-6.2172,.3503,-.4973;1.6789,-.0813,-.481;-5.6122,-1.4759,.6972;-4.0999,-.2002,-.4455;-1.8549,-.1606,-.6639;3.3872,-.5276,1.8134;2.657,.7132,-.967;4.7343,-1.5921,.5349;3.7888,-1.6104,2.4639;4.5871,-2.2335,1.6925;-7.6323,.3058,-.178;-8.191,1.5033,-.9368;-8.2708,-.9793,-.692;-7.8556,.4891,1.3187;-5.3532,-.5356,-.0087;-2.8887,-.8046,-.1433;-.6283,-.6189,-.4583;3.7946,.5001,-.4305;4.9344,1.3296,-.8611;.4483,.1915,-1.1219;-2.745,-1.9598,.6292;3.9758,-.528,.6106;-.3698,-1.7588,.2866;-1.4603,-2.4227,.8318;6.2374,1.0273,-.4712;4.7139,2.4501,-1.6673;7.2939,1.8305,-.8755;5.7701,3.2457,-2.0666;7.0664,2.9409,-1.6699;2.4518,.3949,2.4083;-7.7364,2.4352,-.5986;-9.266,1.5775,-.7748;-8.0201,1.4089,-2.0097;-8.0677,-1.1188,-1.7546;-7.9265,-1.8584,-.1529;-9.3528,-.9153,-.5709;-7.3522,1.3863,1.6819;-7.5089,-.3631,1.8982;-8.9221,.6119,1.511;-4.0066,.6227,-1.0212;.5103,-.0643,-2.1854;.1992,1.2533,-1.0506;-3.5969,-2.4672,1.0491;.6352,-2.1263,.433;-1.3064,-3.3167,1.4218;6.4413,.1528,.1302;3.7073,2.6965,-1.975;8.3,1.5792,-.5677;5.5822,4.1112,-2.6882;7.8921,3.5666,-1.9817;2.5545,1.3692,1.9385;1.4313,.041,2.2804;2.6775,.4844,3.4667;</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">2709.9796242358 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">7.974e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.545 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">0.823 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="-6.21715783"
                                 y3="0.35034305"
                                 z3="-0.49728552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.67891109"
                                 y3="-0.0813304"
                                 z3="-0.48102425">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.61220293"
                                 y3="-1.47588306"
                                 z3="0.69723763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.09985389"
                                 y3="-0.20019319"
                                 z3="-0.44551832">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.85491295"
                                 y3="-0.16063686"
                                 z3="-0.66388604">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.38717952"
                                 y3="-0.52763428"
                                 z3="1.81343873">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.6569677"
                                 y3="0.71315436"
                                 z3="-0.96703934">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.73428946"
                                 y3="-1.59205249"
                                 z3="0.53489226">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.78882632"
                                 y3="-1.61044871"
                                 z3="2.46392294">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.58714256"
                                 y3="-2.23345355"
                                 z3="1.69247254">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-7.63230758"
                                 y3="0.30575836"
                                 z3="-0.17802784">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-8.19096177"
                                 y3="1.5032562"
                                 z3="-0.93680017">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-8.27078407"
                                 y3="-0.97933765"
                                 z3="-0.69195434">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.85557637"
                                 y3="0.48905418"
                                 z3="1.31874349">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.35321172"
                                 y3="-0.53555714"
                                 z3="-0.00870603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.88867498"
                                 y3="-0.80463261"
                                 z3="-0.14326336">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.62834648"
                                 y3="-0.6189291"
                                 z3="-0.4582587">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.79459394"
                                 y3="0.50010043"
                                 z3="-0.43053591">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.93442372"
                                 y3="1.32961052"
                                 z3="-0.86114485">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.44831687"
                                 y3="0.19153773"
                                 z3="-1.12186396">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.74500865"
                                 y3="-1.95976606"
                                 z3="0.62916687">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.97581624"
                                 y3="-0.52796895"
                                 z3="0.61055117">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.36979435"
                                 y3="-1.75879881"
                                 z3="0.28659043">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.46034458"
                                 y3="-2.42274331"
                                 z3="0.83182299">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.23735006"
                                 y3="1.02732191"
                                 z3="-0.47121762">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.71387382"
                                 y3="2.45007215"
                                 z3="-1.66733512">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.29390136"
                                 y3="1.83047037"
                                 z3="-0.87549489">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.77007271"
                                 y3="3.2457392"
                                 z3="-2.06657335">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.06635444"
                                 y3="2.9409473"
                                 z3="-1.66994629">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.45180397"
                                 y3="0.39487678"
                                 z3="2.4083022">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.73640074"
                                 y3="2.43515471"
                                 z3="-0.59857113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-9.26601466"
                                 y3="1.57752519"
                                 z3="-0.77475823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.0201141"
                                 y3="1.40886806"
                                 z3="-2.00967216">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.06773794"
                                 y3="-1.1188431"
                                 z3="-1.75462865">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.92653361"
                                 y3="-1.85839856"
                                 z3="-0.1529041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-9.35283199"
                                 y3="-0.91533027"
                                 z3="-0.57090676">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.35216546"
                                 y3="1.38631133"
                                 z3="1.68190904">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.50887841"
                                 y3="-0.36314379"
                                 z3="1.89818435">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.92209863"
                                 y3="0.61189834"
                                 z3="1.51095464">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.00663282"
                                 y3="0.62272081"
                                 z3="-1.0211586">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.51032528"
                                 y3="-0.06429851"
                                 z3="-2.18537312">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.19917324"
                                 y3="1.25332891"
                                 z3="-1.05055907">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.59694494"
                                 y3="-2.46715068"
                                 z3="1.04909493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.63524497"
                                 y3="-2.12632747"
                                 z3="0.4330156">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.30643276"
                                 y3="-3.31670584"
                                 z3="1.42179828">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.44125944"
                                 y3="0.15276087"
                                 z3="0.13019626">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.70725537"
                                 y3="2.69649987"
                                 z3="-1.975025">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.30000575"
                                 y3="1.57923991"
                                 z3="-0.56770075">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.58220477"
                                 y3="4.11114991"
                                 z3="-2.68815704">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.89214168"
                                 y3="3.56659036"
                                 z3="-1.98169013">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.55451428"
                                 y3="1.36916764"
                                 z3="1.93846928">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.43131278"
                                 y3="0.0410252"
                                 z3="2.2803858">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.67751555"
                                 y3="0.48439413"
                                 z3="3.46674911">
                              <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 a20" order="S"/>
                           <bond atomRefs2="a2 a7" 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 a9" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" 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 a23" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a23 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 a53" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                        </bondArray>
                        <formula concise="C20H23N7O3">
                           <atomArray count="20 23 7 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.2590999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-6.2172,.3503,-.4973;1.6789,-.0813,-.481;-5.6122,-1.4759,.6972;-4.0999,-.2002,-.4455;-1.8549,-.1606,-.6639;3.3872,-.5276,1.8134;2.657,.7132,-.967;4.7343,-1.5921,.5349;3.7888,-1.6104,2.4639;4.5871,-2.2335,1.6925;-7.6323,.3058,-.178;-8.191,1.5033,-.9368;-8.2708,-.9793,-.692;-7.8556,.4891,1.3187;-5.3532,-.5356,-.0087;-2.8887,-.8046,-.1433;-.6283,-.6189,-.4583;3.7946,.5001,-.4305;4.9344,1.3296,-.8611;.4483,.1915,-1.1219;-2.745,-1.9598,.6292;3.9758,-.528,.6106;-.3698,-1.7588,.2866;-1.4603,-2.4227,.8318;6.2374,1.0273,-.4712;4.7139,2.4501,-1.6673;7.2939,1.8305,-.8755;5.7701,3.2457,-2.0666;7.0664,2.9409,-1.6699;2.4518,.3949,2.4083;-7.7364,2.4352,-.5986;-9.266,1.5775,-.7748;-8.0201,1.4089,-2.0097;-8.0677,-1.1188,-1.7546;-7.9265,-1.8584,-.1529;-9.3528,-.9153,-.5709;-7.3522,1.3863,1.6819;-7.5089,-.3631,1.8982;-8.9221,.6119,1.511;-4.0066,.6227,-1.0212;.5103,-.0643,-2.1854;.1992,1.2533,-1.0506;-3.5969,-2.4672,1.0491;.6352,-2.1263,.433;-1.3064,-3.3167,1.4218;6.4413,.1528,.1302;3.7073,2.6965,-1.975;8.3,1.5792,-.5677;5.5822,4.1111,-2.6882;7.8921,3.5666,-1.9817;2.5545,1.3692,1.9385;1.4313,.041,2.2804;2.6775,.4844,3.4667;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
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                        y3="0.350343"
                        z3="-0.497286"/>
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                        x3="1.678911"
                        y3="-0.08133"
                        z3="-0.481024"/>
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                        x3="-1.854913"
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                        z3="-0.663886"/>
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                        id="a7"
                        x3="2.656968"
                        y3="0.713154"
                        z3="-0.967039"/>
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                        y3="-1.610449"
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                        y3="-2.233454"
                        z3="1.692473"/>
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                        z3="-0.178028"/>
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                        x3="-0.628346"
                        y3="-0.618929"
                        z3="-0.458259"/>
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                        y3="0.5001"
                        z3="-0.430536"/>
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                        x3="4.934424"
                        y3="1.329611"
                        z3="-0.861145"/>
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                        x3="0.448317"
                        y3="0.191538"
                        z3="-1.121864"/>
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                        id="a21"
                        x3="-2.745009"
                        y3="-1.959766"
                        z3="0.629167"/>
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                        id="a22"
                        x3="3.975816"
                        y3="-0.527969"
                        z3="0.610551"/>
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                        id="a23"
                        x3="-0.369794"
                        y3="-1.758799"
                        z3="0.28659"/>
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                        id="a24"
                        x3="-1.460345"
                        y3="-2.422743"
                        z3="0.831823"/>
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                        id="a25"
                        x3="6.23735"
                        y3="1.027322"
                        z3="-0.471218"/>
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                        id="a26"
                        x3="4.713874"
                        y3="2.450072"
                        z3="-1.667335"/>
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                        id="a27"
                        x3="7.293901"
                        y3="1.83047"
                        z3="-0.875495"/>
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                        x3="5.770073"
                        y3="3.245739"
                        z3="-2.066573"/>
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                        id="a29"
                        x3="7.066354"
                        y3="2.940947"
                        z3="-1.669946"/>
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                        x3="2.451804"
                        y3="0.394877"
                        z3="2.408302"/>
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                        x3="-7.736401"
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                        z3="-0.598571"/>
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                        z3="-0.774758"/>
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                        z3="-2.009672"/>
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                        x3="-7.926534"
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                        z3="-0.152904"/>
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                        x3="-9.352832"
                        y3="-0.91533"
                        z3="-0.570907"/>
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                        id="a37"
                        x3="-7.352165"
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                        z3="1.681909"/>
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                        id="a38"
                        x3="-7.508878"
                        y3="-0.363144"
                        z3="1.898184"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.922099"
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                        z3="1.510955"/>
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                        id="a40"
                        x3="-4.006633"
                        y3="0.622721"
                        z3="-1.021159"/>
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                        id="a41"
                        x3="0.510325"
                        y3="-0.064299"
                        z3="-2.185373"/>
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                        id="a42"
                        x3="0.199173"
                        y3="1.253329"
                        z3="-1.050559"/>
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                        id="a43"
                        x3="-3.596945"
                        y3="-2.467151"
                        z3="1.049095"/>
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                        x3="0.635245"
                        y3="-2.126327"
                        z3="0.433016"/>
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                        id="a45"
                        x3="-1.306433"
                        y3="-3.316706"
                        z3="1.421798"/>
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                        id="a46"
                        x3="6.441259"
                        y3="0.152761"
                        z3="0.130196"/>
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                        id="a47"
                        x3="3.707255"
                        y3="2.6965"
                        z3="-1.975025"/>
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                        id="a48"
                        x3="8.300006"
                        y3="1.57924"
                        z3="-0.567701"/>
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                        id="a49"
                        x3="5.582205"
                        y3="4.11115"
                        z3="-2.688157"/>
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                        id="a50"
                        x3="7.892142"
                        y3="3.56659"
                        z3="-1.98169"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.554514"
                        y3="1.369168"
                        z3="1.938469"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.431313"
                        y3="0.041025"
                        z3="2.280386"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.677516"
                        y3="0.484394"
                        z3="3.466749"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a7" 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 a9" order="S"/>
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                  <bond atomRefs2="a8 a22" order="S"/>
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                  <bond atomRefs2="a9 a10" order="S"/>
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                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
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                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" 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 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
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                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
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                  <bond atomRefs2="a25 a46" order="S"/>
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                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
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                  <bond atomRefs2="a29 a50" order="S"/>
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                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
               </bondArray>
               <formula concise="C20H23N7O3">
                  <atomArray count="20 23 7 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2590999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-6.2172,.3503,-.4973;1.6789,-.0813,-.481;-5.6122,-1.4759,.6972;-4.0999,-.2002,-.4455;-1.8549,-.1606,-.6639;3.3872,-.5276,1.8134;2.657,.7132,-.967;4.7343,-1.5921,.5349;3.7888,-1.6104,2.4639;4.5871,-2.2335,1.6925;-7.6323,.3058,-.178;-8.191,1.5033,-.9368;-8.2708,-.9793,-.692;-7.8556,.4891,1.3187;-5.3532,-.5356,-.0087;-2.8887,-.8046,-.1433;-.6283,-.6189,-.4583;3.7946,.5001,-.4305;4.9344,1.3296,-.8611;.4483,.1915,-1.1219;-2.745,-1.9598,.6292;3.9758,-.528,.6106;-.3698,-1.7588,.2866;-1.4603,-2.4227,.8318;6.2374,1.0273,-.4712;4.7139,2.4501,-1.6673;7.2939,1.8305,-.8755;5.7701,3.2457,-2.0666;7.0664,2.9409,-1.6699;2.4518,.3949,2.4083;-7.7364,2.4352,-.5986;-9.266,1.5775,-.7748;-8.0201,1.4089,-2.0097;-8.0677,-1.1188,-1.7546;-7.9265,-1.8584,-.1529;-9.3528,-.9153,-.5709;-7.3522,1.3863,1.6819;-7.5089,-.3631,1.8982;-8.9221,.6119,1.511;-4.0066,.6227,-1.0212;.5103,-.0643,-2.1854;.1992,1.2533,-1.0506;-3.5969,-2.4672,1.0491;.6352,-2.1263,.433;-1.3064,-3.3167,1.4218;6.4413,.1528,.1302;3.7073,2.6965,-1.975;8.3,1.5792,-.5677;5.5822,4.1112,-2.6882;7.8921,3.5666,-1.9817;2.5545,1.3692,1.9385;1.4313,.041,2.2804;2.6775,.4844,3.4667;</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">-1384.97179156</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2709.97962424</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4094.95141579</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7268.57818325</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3173.62676745</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2764.25297042</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1379.28117886</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00412578</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">108.000082095167</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">108.000082095167</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">216.000164190334</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-132.289068223318</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            size="1252"
                            units="nonsi:electronvolt">-525.3221 -524.6261 -522.8207 -395.5280 -394.5588 -394.3240 -393.9359 -393.6627 -393.1511 -392.5844 -284.0747 -282.1836 -282.1211 -281.9116 -281.7423 -281.4973 -281.3608 -281.2465 -280.5130 -280.4034 -280.0246 -280.0222 -280.0166 -279.9811 -279.9578 -279.9364 -279.9304 -279.6175 -279.4916 -279.4710 -34.8074 -34.2083 -33.8185 -31.2529 -30.2524 -29.5335 -28.6900 -28.3822 -27.3584 -26.8406 -25.7015 -25.3752 -24.7258 -24.0438 -23.9362 -23.7953 -22.4715 -22.2799 -22.2407 -21.7751 -21.5807 -21.0388 -20.3471 -20.1728 -19.7332 -19.6089 -18.8524 -18.5144 -18.1171 -17.8665 -17.5477 -17.1235 -17.0730 -16.8072 -16.6610 -16.4682 -16.3496 -16.0476 -15.9690 -15.6207 -15.3752 -15.2165 -15.1712 -15.0782 -14.9314 -14.8242 -14.5429 -14.4418 -14.3762 -14.3138 -14.2060 -13.9581 -13.5891 -13.5200 -13.4166 -13.2573 -13.0717 -13.0417 -12.8241 -12.6591 -12.4564 -12.3740 -12.1645 -11.9832 -11.5912 -11.2635 -11.1359 -11.0223 -10.9661 -10.7774 -10.5687 -10.4190 -10.3968 -10.3172 -10.2405 -9.5828 -8.8955 -8.8189 0.0905 1.0253 1.3775 1.4749 1.7676 2.5408 2.8202 2.9557 3.1995 3.5852 3.6209 3.7156 3.8070 4.0179 4.1038 4.1799 4.4318 4.4420 4.4728 4.5484 4.8060 4.8244 4.8983 4.9747 5.0916 5.1996 5.2283 5.3607 5.5570 5.6067 5.6588 5.7715 5.9778 6.0271 6.1721 6.2029 6.2345 6.3476 6.3873 6.5324 6.5804 6.6662 6.8261 6.9595 6.9809 7.0654 7.3721 7.4621 7.5165 7.6426 7.7472 7.8513 7.8999 8.1410 8.2002 8.2826 8.3418 8.4440 8.5573 8.6656 8.8067 8.8956 9.0058 9.0790 9.1410 9.2464 9.2815 9.4684 9.5022 9.5920 9.7574 9.8637 9.9114 10.0161 10.1196 10.1596 10.2943 10.4103 10.6330 10.7046 10.8299 10.9695 11.0990 11.1275 11.1994 11.2346 11.3430 11.3934 11.5143 11.6187 11.7445 11.7554 11.8739 11.9557 11.9649 12.0245 12.1759 12.2149 12.3546 12.4606 12.5631 12.6190 12.7188 12.8592 12.9320 13.0670 13.1362 13.2830 13.3690 13.3981 13.5207 13.5782 13.6390 13.7099 13.7392 13.7746 13.8426 14.0470 14.0894 14.1644 14.2647 14.2944 14.3346 14.4389 14.5682 14.5973 14.6858 14.7320 14.8673 14.9164 14.9467 15.0389 15.0832 15.2340 15.2926 15.3277 15.4741 15.5242 15.6460 15.7815 15.7897 15.8341 15.9651 16.0548 16.0880 16.1935 16.3586 16.4110 16.6050 16.7045 16.8476 16.8745 17.0364 17.3933 17.4976 17.5652 17.5758 17.7235 17.8313 17.9870 18.1558 18.2939 18.3119 18.4164 18.5315 18.6612 18.8738 19.0481 19.2711 19.4049 19.4387 19.5904 19.7609 19.9398 19.9603 20.0547 20.2442 20.3445 20.4546 20.5907 20.6529 20.7383 20.8346 20.8932 21.0852 21.1651 21.2212 21.3387 21.4204 21.4682 21.6460 21.7778 22.0031 22.0260 22.1610 22.2842 22.3723 22.4871 22.6534 22.8686 22.9911 23.0215 23.0457 23.1379 23.2270 23.2950 23.5006 23.5151 23.6902 23.7436 23.8786 23.9241 24.1638 24.2680 24.5533 24.6706 24.7939 25.0003 25.0454 25.1125 25.2386 25.3406 25.4552 25.7374 26.0578 26.1088 26.1601 26.3032 26.5504 26.8275 26.8843 27.0586 27.1188 27.2176 27.3016 27.5435 27.5861 27.6489 27.8983 27.9968 28.0630 28.1653 28.2469 28.3012 28.5370 28.6319 28.6585 28.7867 29.0021 29.0624 29.2096 29.4732 29.5097 29.5836 29.6743 29.9193 30.0478 30.0670 30.2110 30.3841 30.4704 30.6568 30.7563 30.8459 31.0170 31.0508 31.2019 31.3069 31.4886 31.5412 31.8362 32.0075 32.0224 32.2600 32.2813 32.4774 32.5754 32.7511 32.9086 32.9991 33.0700 33.1485 33.2785 33.4463 33.5799 33.7052 33.8314 33.9293 34.0845 34.1369 34.3412 34.4380 34.6473 34.7963 34.9170 34.9859 35.2140 35.4701 35.5366 35.7693 35.8063 35.9154 36.0659 36.2999 36.6713 36.7041 36.9067 37.0193 37.0496 37.2095 37.2770 37.3891 37.6231 37.7708 37.8451 38.0128 38.0837 38.2300 38.2775 38.4447 38.5689 38.6163 38.6833 38.9683 39.0425 39.1174 39.3529 39.4499 39.5594 39.6704 39.8220 39.8692 40.0094 40.0735 40.1150 40.3461 40.4737 40.6364 40.8026 40.9118 41.0338 41.0698 41.3520 41.5742 41.6646 41.8032 41.9232 41.9770 42.0530 42.1664 42.2670 42.4142 42.5551 42.5772 42.6887 42.7509 42.8601 42.8944 42.9365 43.1921 43.3981 43.4635 43.5415 43.7161 43.8172 43.8768 44.0370 44.1647 44.1786 44.3610 44.3943 44.4834 44.6279 44.7501 44.9125 45.1561 45.2734 45.3211 45.4377 45.4400 45.8230 45.8624 45.9820 46.2365 46.3855 46.4381 46.5220 46.6172 46.6448 46.7343 46.8669 46.9750 47.2659 47.4906 47.6235 47.6930 47.7062 47.8617 47.8974 48.2709 48.4243 48.6116 48.7611 48.8838 49.1222 49.2694 49.3421 49.4053 49.5848 49.9159 49.9842 50.3226 50.5215 50.6061 50.7418 50.8797 50.9868 51.3144 51.5015 51.5458 51.8067 51.9182 51.9436 52.1973 52.7699 52.9760 53.6751 53.9522 53.9798 54.3874 54.4858 54.6645 54.8431 55.0429 55.3079 55.4726 55.8759 56.1998 56.6069 56.6845 56.7702 56.9498 56.9942 57.2420 57.4768 57.5702 57.6856 57.7985 57.9591 58.0189 58.0724 58.2403 58.5614 58.6953 59.0234 59.3249 59.4748 59.5246 59.6940 59.8171 59.9172 60.1769 60.4197 60.6095 61.0419 61.1996 61.3475 61.4880 61.6767 61.8356 62.1656 62.4937 62.7107 63.0116 63.4259 63.6270 63.7930 63.9739 64.1719 64.2512 64.5765 64.6647 64.8148 65.1312 65.3579 65.6568 65.8195 65.9476 66.0893 66.6015 66.6797 66.7277 66.8479 67.1883 67.7298 67.8548 67.9460 68.0444 68.2381 68.4202 68.6276 68.7196 68.7889 69.1971 69.3950 69.4654 69.7037 70.0403 70.4423 70.6013 70.8700 70.8890 71.0191 71.2638 71.4036 71.6250 72.0509 72.3644 72.5344 72.7358 72.9058 73.0389 73.1230 73.5011 73.7575 73.9896 74.2808 74.4667 74.5850 74.7597 74.8654 74.9548 75.2679 75.3582 75.8920 75.9270 76.0430 76.1807 76.2662 76.4569 76.6952 76.9628 77.0175 77.1927 77.3018 77.4528 77.4719 77.5474 77.7748 77.9274 78.0390 78.4020 78.4114 78.6866 78.7345 78.9279 78.9867 78.9885 79.2503 79.2754 79.3075 79.4677 79.7728 79.7971 79.9508 80.0737 80.2388 80.3829 80.6207 80.7334 80.8955 80.9345 81.0620 81.1073 81.2628 81.3961 81.4162 81.7515 81.8761 82.0596 82.2404 82.4404 82.5086 82.6859 82.8415 82.9761 83.2250 83.3271 83.4096 83.4383 83.5908 83.7208 83.8108 83.8918 84.2489 84.2701 84.4016 84.5528 84.6476 84.7126 84.8293 84.9912 85.0060 85.0779 85.2500 85.3140 85.4389 85.6287 85.7612 85.8134 85.9433 86.0299 86.1156 86.2050 86.4373 86.4785 86.5878 86.6579 86.7743 87.0635 87.2112 87.3579 87.5037 87.5504 87.7802 87.9241 88.0031 88.1400 88.2222 88.4004 88.4484 88.5008 88.7040 88.7256 88.7596 88.8204 89.0472 89.1551 89.3511 89.4109 89.5298 89.6748 89.8745 89.9556 90.0911 90.1243 90.5304 90.5778 90.7830 90.9855 91.1550 91.2335 91.3070 91.5579 91.6039 91.7084 91.7514 91.9084 92.0434 92.2276 92.2446 92.3755 92.4156 92.5911 92.6124 92.8463 92.9285 92.9562 93.2409 93.3610 93.4594 93.5934 93.7502 93.8937 93.9285 93.9615 94.0933 94.2087 94.3535 94.4826 94.5789 94.8275 94.8956 94.9814 95.1173 95.1479 95.4141 95.6024 95.6535 95.7087 96.0569 96.1607 96.3466 96.4424 96.5269 96.6099 96.7820 96.9255 97.0584 97.1694 97.2957 97.3582 97.4506 97.7326 97.8826 97.9609 98.0216 98.0923 98.2819 98.3794 98.4607 98.6046 98.7790 98.8725 98.9963 99.1951 99.3134 99.4170 99.6560 99.7492 99.8011 99.9251 100.2438 100.2733 100.4823 100.6138 100.6783 101.0749 101.1986 101.3776 101.4762 101.5805 101.7894 102.2323 102.2640 102.3752 102.4809 102.5934 102.7098 102.8077 102.9282 103.2255 103.4214 103.4545 103.6877 103.8230 103.9932 104.0336 104.1410 104.5508 104.6623 104.7425 104.7678 104.9812 105.1451 105.1699 105.3311 105.4126 105.5518 105.7029 105.7977 105.9911 106.0735 106.1354 106.2617 106.4296 106.4989 106.6605 106.8470 107.0180 107.2831 107.3653 107.5050 107.5663 107.6777 107.8944 107.9683 108.1296 108.3586 108.4560 108.5548 108.9409 108.9594 109.0472 109.1518 109.2569 109.3755 109.5576 109.6476 109.9504 110.3248 110.4151 110.5003 110.5996 110.7487 110.9249 110.9864 111.0277 111.1850 111.3540 111.4095 111.5612 111.8543 111.9563 112.2409 112.3727 112.4835 112.8095 112.9258 112.9847 113.1406 113.3155 113.4740 113.6071 113.6633 114.0363 114.1417 114.1992 114.3797 114.5101 114.6649 114.7625 114.7746 114.9529 115.0470 115.3204 115.3459 115.5637 115.6328 115.7834 115.7907 115.8391 116.1853 116.2192 116.2839 116.4856 116.7244 116.7447 116.9810 117.0310 117.1237 117.2322 117.4190 117.4989 117.6892 117.7386 117.7892 117.9107 118.1688 118.3581 118.4468 118.5522 118.9700 118.9920 119.1842 119.3954 119.5465 119.6983 119.9977 120.2936 120.6619 120.7924 120.9250 121.2607 121.4862 121.5559 121.7129 121.8395 121.9563 122.1042 122.4192 122.4952 122.6901 122.8159 122.9012 123.0148 123.2546 123.7018 124.1695 124.6488 124.7239 124.8745 125.2489 125.4728 125.7152 126.0657 126.2007 126.3953 126.4072 126.8000 126.8632 127.2087 127.5097 127.8496 127.9129 128.1700 128.1999 128.3739 128.6312 128.6785 128.7783 129.0171 129.1199 129.2703 129.3629 129.5132 129.7594 129.8980 129.9929 130.3049 130.3597 130.5420 130.5742 130.7278 130.7738 130.8495 131.2999 131.4352 131.5328 131.8773 131.9229 132.0101 132.3771 132.4286 132.5311 132.6587 132.8523 133.0246 133.2692 133.4130 133.5176 133.5273 133.8716 133.8873 133.9831 134.2559 134.3042 134.5411 134.9035 135.0161 135.3451 135.5723 135.7007 135.7676 135.9614 136.2320 136.6487 136.7034 136.9087 137.2987 137.5424 137.7193 138.1024 138.4279 138.5619 138.6123 138.9882 139.1121 139.4091 139.9748 140.0914 140.2287 140.3690 140.6905 140.8570 141.0768 141.1633 141.5845 142.0131 142.0552 142.1918 142.4237 142.4832 142.7223 143.0800 143.3268 143.5332 143.7865 144.0928 144.3456 144.4365 144.5722 144.6816 144.9233 145.2293 145.3811 145.4478 145.5739 145.6695 145.8017 145.8847 145.9523 146.1987 146.2594 146.4545 146.6171 146.7828 146.8917 147.1305 147.3303 147.7167 148.0044 148.1261 148.3625 148.4115 148.5016 148.5326 148.5966 148.6921 148.8733 148.9963 149.0467 149.2435 149.3961 149.4688 149.5956 149.7113 149.9342 150.4676 150.5882 150.6193 150.7257 150.9716 151.1977 151.6087 151.7515 151.8928 152.2746 152.3812 152.7795 152.9888 153.1515 153.3519 153.8228 154.3350 154.5912 154.7688 155.0156 155.0624 155.6058 155.6620 155.8597 155.9665 156.2750 156.5958 156.7184 157.1813 157.4159 157.4446 157.6752 157.6901 157.9660 158.1490 158.2340 158.3883 158.7167 158.9296 159.3647 159.7455 160.1855 160.7946 161.1184 161.4780 161.8936 162.0532 162.1764 163.7775 163.8497 164.0722 164.2449 164.5151 165.0106 166.0466 167.4389 168.0897 168.3219 169.0895 169.4273 169.9547 170.8353 171.2629 171.7325 172.2721 172.9672 173.3267 174.8118 177.3389 177.9044 178.6341 179.7908 179.9769 181.2056 181.9561 183.6372 185.7044 185.9429 186.3648 186.6054 188.1817 188.2441 188.3167 189.0591 191.5252 192.2787 193.5165 196.0649 196.6507 197.0522 198.2018 200.8588 204.0157 207.6604 208.8482 217.1381 622.4281 622.6554 625.7786 632.2380 632.5339 633.3760 634.1225 635.2156 637.2278 637.5771 638.0192 639.9418 640.8372 646.1678 646.2445 647.5925 647.9106 648.2597 651.5205 659.3725 872.5459 873.5718 882.5709 883.8396 892.3457 899.7687 904.5826 1198.7971 1209.9013 1214.9958</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">-0.325766 -0.196026 -0.428444 -0.169319 -0.376069 0.087349 -0.129611 -0.193714 -0.143195 -0.078783 0.240698 -0.251583 -0.301271 -0.303971 0.494585 0.280640 0.145580 0.179610 -0.022520 0.025000 -0.193085 0.095099 -0.204966 -0.080253 -0.165597 -0.161497 -0.121533 -0.116995 -0.115151 -0.151229 0.095379 0.079845 0.096167 0.093840 0.118529 0.087904 0.093819 0.118716 0.087876 0.150763 0.102482 0.096509 0.153623 0.145201 0.133829 0.149367 0.127355 0.128948 0.126594 0.128713 0.117647 0.116598 0.132314</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">8.3258 8.1960 8.4284 7.1693 7.3761 6.9127 7.1296 7.1937 7.1432 7.0788 5.7593 6.2516 6.3013 6.3040 5.5054 5.7194 5.8544 5.8204 6.0225 5.9750 6.1931 5.9049 6.2050 6.0803 6.1656 6.1615 6.1215 6.1170 6.1152 6.1512 0.9046 0.9202 0.9038 0.9062 0.8815 0.9121 0.9062 0.8813 0.9121 0.8492 0.8975 0.9035 0.8464 0.8548 0.8662 0.8506 0.8726 0.8711 0.8734 0.8713 0.8824 0.8834 0.8677</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">-0.3258 -0.1960 -0.4284 -0.1693 -0.3761 0.0873 -0.1296 -0.1937 -0.1432 -0.0788 0.2407 -0.2516 -0.3013 -0.3040 0.4946 0.2806 0.1456 0.1796 -0.0225 0.0250 -0.1931 0.0951 -0.2050 -0.0803 -0.1656 -0.1615 -0.1215 -0.1170 -0.1152 -0.1512 0.0954 0.0798 0.0962 0.0938 0.1185 0.0879 0.0938 0.1187 0.0879 0.1508 0.1025 0.0965 0.1536 0.1452 0.1338 0.1494 0.1274 0.1289 0.1266 0.1287 0.1176 0.1166 0.1323</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">2.1077 2.0115 2.0706 3.1712 3.0544 3.3236 2.9351 2.8819 2.7791 2.8455 3.8770 3.9114 3.9070 3.9077 4.2734 4.0725 3.8851 3.8025 3.8410 3.9496 3.9397 4.0745 3.9139 3.9547 3.9776 4.0107 3.9701 3.9554 3.9639 3.8706 1.0109 1.0102 1.0112 1.0089 1.0196 1.0063 1.0089 1.0190 1.0064 1.0529 1.0020 1.0158 1.0287 1.0079 1.0020 1.0261 1.0324 1.0028 1.0024 0.9992 0.9934 0.9896 1.0061</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">2.1077 2.0115 2.0706 3.1712 3.0544 3.3236 2.9351 2.8819 2.7791 2.8455 3.8770 3.9114 3.9070 3.9077 4.2734 4.0725 3.8851 3.8025 3.8410 3.9496 3.9397 4.0745 3.9139 3.9547 3.9776 4.0107 3.9701 3.9554 3.9639 3.8706 1.0109 1.0102 1.0112 1.0089 1.0196 1.0063 1.0089 1.0190 1.0064 1.0529 1.0020 1.0158 1.0287 1.0079 1.0020 1.0261 1.0324 1.0028 1.0024 0.9992 0.9934 0.9896 1.0061</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">0.8674 1.1825 0.9329 0.9530 1.8704 1.1746 1.0617 0.9519 1.4662 1.4373 1.0631 1.2754 0.8926 1.8201 1.1659 1.5800 1.4706 0.1184 0.9533 0.9685 0.9662 0.9893 0.9875 0.9898 0.9875 0.9874 0.9806 0.9879 0.9878 0.9808 1.3876 0.9676 1.4086 1.0046 0.9406 1.4142 1.3804 0.9607 0.9997 1.4589 0.9449 1.3888 0.9753 0.9802 1.4619 0.9306 1.4930 0.9480 1.4424 0.9747 1.4072 0.9771 0.9742 0.9719 0.9714 0.9777</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">-0.024742230</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1384.996533788016</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-40.25309 38.68709 -1.56600 10.72849 -8.62589 2.10260 -0.87635 0.63914 -0.23721</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.63240</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.69104</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
