<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="53">1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.630313"
                        y3="0.743847"
                        z3="0.31475"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.700067"
                        y3="-1.457216"
                        z3="-1.480831"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.717284"
                        y3="-0.085948"
                        z3="2.214423"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.669342"
                        y3="-0.215969"
                        z3="0.18778"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.682531"
                        y3="-0.971414"
                        z3="-0.5692"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.620087"
                        y3="-1.637818"
                        z3="-1.729126"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.910541"
                        y3="-0.164855"
                        z3="-1.128525"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.72687"
                        y3="-1.428386"
                        z3="0.398787"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.523326"
                        y3="-2.500021"
                        z3="-1.285544"/>
                  <atom elementType="N"
                        id="a10"
                        x3="5.575902"
                        y3="-2.364909"
                        z3="-0.020415"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.861071"
                        y3="1.228633"
                        z3="0.90884"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-7.589624"
                        y3="1.851012"
                        z3="-0.275969"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.6805"
                        y3="0.075648"
                        z3="1.476463"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.579205"
                        y3="2.295078"
                        z3="1.961241"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.689233"
                        y3="0.131529"
                        z3="1.030236"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.458648"
                        y3="-0.82062"
                        z3="0.495754"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.486593"
                        y3="-1.519815"
                        z3="-0.427475"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.096921"
                        y3="0.073585"
                        z3="-0.729316"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.428294"
                        y3="1.447583"
                        z3="-0.313386"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.315394"
                        y3="-1.662519"
                        z3="-1.693686"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.068855"
                        y3="-1.219659"
                        z3="1.774385"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.124911"
                        y3="-0.980202"
                        z3="-0.673504"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.002442"
                        y3="-1.951721"
                        z3="0.795892"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.815793"
                        y3="-1.789626"
                        z3="1.90217"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.719666"
                        y3="1.78872"
                        z3="0.080937"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.440456"
                        y3="2.436747"
                        z3="-0.316951"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.019593"
                        y3="3.090331"
                        z3="0.455481"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.744839"
                        y3="3.730771"
                        z3="0.056885"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.037135"
                        y3="4.065147"
                        z3="0.443157"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.294466"
                        y3="-1.550102"
                        z3="-3.130665"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.010618"
                        y3="2.664603"
                        z3="-0.714339"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-8.546654"
                        y3="2.25896"
                        z3="0.048338"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.786502"
                        y3="1.112842"
                        z3="-1.054138"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.839852"
                        y3="-0.698128"
                        z3="0.724114"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.212661"
                        y3="-0.377065"
                        z3="2.34744"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.660932"
                        y3="0.44545"
                        z3="1.778912"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.952486"
                        y3="3.089845"
                        z3="1.55417"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.09466"
                        y3="1.888976"
                        z3="2.845464"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.520806"
                        y3="2.748359"
                        z3="2.273503"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.763396"
                        y3="0.020293"
                        z3="-0.788073"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.241778"
                        y3="-2.679811"
                        z3="-2.084366"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.072853"
                        y3="-0.974184"
                        z3="-2.44824"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.71199"
                        y3="-1.084016"
                        z3="2.627461"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.987205"
                        y3="-2.388277"
                        z3="0.887008"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.474909"
                        y3="-2.107181"
                        z3="2.878793"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.49964"
                        y3="1.04117"
                        z3="0.118805"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.431771"
                        y3="2.1825"
                        z3="-0.610933"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.027173"
                        y3="3.336861"
                        z3="0.762138"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.968511"
                        y3="4.484346"
                        z3="0.051384"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.27208"
                        y3="5.079704"
                        z3="0.736425"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.20428"
                        y3="-1.679398"
                        z3="-3.709273"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.575746"
                        y3="-2.318553"
                        z3="-3.404252"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.869957"
                        y3="-0.573008"
                        z3="-3.344561"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 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 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
               </bondArray>
               <formula concise="C20H23N7O3">
                  <atomArray count="20 23 7 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2590999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-5.6303,.7438,.3147;1.7001,-1.4572,-1.4808;-4.7173,-.0859,2.2144;-3.6693,-.216,.1878;-1.6825,-.9714,-.5692;4.6201,-1.6378,-1.7291;1.9105,-.1649,-1.1285;4.7269,-1.4284,.3988;5.5233,-2.5,-1.2855;5.5759,-2.3649,-.0204;-6.8611,1.2286,.9088;-7.5896,1.851,-.276;-7.6805,.0756,1.4765;-6.5792,2.2951,1.9612;-4.6892,.1315,1.0302;-2.4586,-.8206,.4958;-.4866,-1.5198,-.4275;3.0969,.0736,-.7293;3.4283,1.4476,-.3134;.3154,-1.6625,-1.6937;-2.0689,-1.2197,1.7744;4.1249,-.9802,-.6735;.0024,-1.9517,.7959;-.8158,-1.7896,1.9022;4.7197,1.7887,.0809;2.4405,2.4367,-.317;5.0196,3.0903,.4555;2.7448,3.7308,.0569;4.0371,4.0651,.4432;4.2945,-1.5501,-3.1307;-7.0106,2.6646,-.7143;-8.5467,2.259,.0483;-7.7865,1.1128,-1.0541;-7.8399,-.6981,.7241;-7.2127,-.3771,2.3474;-8.6609,.4455,1.7789;-5.9525,3.0898,1.5542;-6.0947,1.889,2.8455;-7.5208,2.7484,2.2735;-3.7634,.0203,-.7881;.2418,-2.6798,-2.0844;-.0729,-.9742,-2.4482;-2.712,-1.084,2.6275;.9872,-2.3883,.887;-.4749,-2.1072,2.8788;5.4996,1.0412,.1188;1.4318,2.1825,-.6109;6.0272,3.3369,.7621;1.9685,4.4843,.0514;4.2721,5.0797,.7364;5.2043,-1.6794,-3.7093;3.5757,-2.3186,-3.4043;3.87,-.573,-3.3446;</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">2760.5630607357 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">7.805e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.549 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.271 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.827 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.63031278"
                                 y3="0.74384748"
                                 z3="0.31475043">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.70006701"
                                 y3="-1.45721568"
                                 z3="-1.48083084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.71728363"
                                 y3="-0.0859478"
                                 z3="2.21442319">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.66934232"
                                 y3="-0.2159695"
                                 z3="0.18777969">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.68253127"
                                 y3="-0.97141423"
                                 z3="-0.56920018">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.62008725"
                                 y3="-1.63781786"
                                 z3="-1.72912615">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.91054134"
                                 y3="-0.16485493"
                                 z3="-1.1285249">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.72686969"
                                 y3="-1.42838604"
                                 z3="0.39878747">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.52332631"
                                 y3="-2.50002088"
                                 z3="-1.28554374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="5.57590211"
                                 y3="-2.36490876"
                                 z3="-0.02041493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.86107115"
                                 y3="1.22863344"
                                 z3="0.90884034">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-7.58962396"
                                 y3="1.85101175"
                                 z3="-0.27596929">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.6805003"
                                 y3="0.07564831"
                                 z3="1.47646303">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.57920454"
                                 y3="2.2950776"
                                 z3="1.9612413">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.68923291"
                                 y3="0.13152914"
                                 z3="1.03023607">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.45864829"
                                 y3="-0.82061982"
                                 z3="0.49575439">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.48659286"
                                 y3="-1.51981491"
                                 z3="-0.42747487">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.09692137"
                                 y3="0.073585"
                                 z3="-0.72931628">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.42829395"
                                 y3="1.44758261"
                                 z3="-0.31338607">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.31539435"
                                 y3="-1.66251865"
                                 z3="-1.69368558">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.06885518"
                                 y3="-1.21965942"
                                 z3="1.77438523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.12491136"
                                 y3="-0.98020239"
                                 z3="-0.67350405">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.00244235"
                                 y3="-1.95172124"
                                 z3="0.79589178">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.81579265"
                                 y3="-1.78962631"
                                 z3="1.90217033">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.71966609"
                                 y3="1.78872006"
                                 z3="0.08093696">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.44045627"
                                 y3="2.43674696"
                                 z3="-0.3169507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.01959345"
                                 y3="3.09033091"
                                 z3="0.45548073">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.74483944"
                                 y3="3.73077058"
                                 z3="0.05688513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.03713538"
                                 y3="4.06514729"
                                 z3="0.44315745">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.29446599"
                                 y3="-1.55010195"
                                 z3="-3.13066466">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.01061786"
                                 y3="2.6646029"
                                 z3="-0.71433859">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-8.54665396"
                                 y3="2.25896017"
                                 z3="0.04833832">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.78650193"
                                 y3="1.11284238"
                                 z3="-1.05413792">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.83985196"
                                 y3="-0.69812835"
                                 z3="0.72411392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.21266131"
                                 y3="-0.37706472"
                                 z3="2.34743953">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.66093153"
                                 y3="0.4454499"
                                 z3="1.77891188">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.95248635"
                                 y3="3.08984539"
                                 z3="1.55416954">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.09466007"
                                 y3="1.88897639"
                                 z3="2.84546431">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.52080599"
                                 y3="2.74835946"
                                 z3="2.27350336">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.76339626"
                                 y3="0.0202932"
                                 z3="-0.78807328">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.24177821"
                                 y3="-2.67981059"
                                 z3="-2.08436634">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.0728529"
                                 y3="-0.97418445"
                                 z3="-2.44823974">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.71198987"
                                 y3="-1.08401605"
                                 z3="2.62746071">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.98720464"
                                 y3="-2.38827722"
                                 z3="0.88700796">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.47490932"
                                 y3="-2.10718096"
                                 z3="2.87879274">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.49963958"
                                 y3="1.04117047"
                                 z3="0.11880513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.4317711"
                                 y3="2.18250002"
                                 z3="-0.61093306">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.02717329"
                                 y3="3.33686132"
                                 z3="0.76213767">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.96851141"
                                 y3="4.4843457"
                                 z3="0.05138402">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.27208021"
                                 y3="5.07970431"
                                 z3="0.7364251">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.20427966"
                                 y3="-1.679398"
                                 z3="-3.70927267">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.57574631"
                                 y3="-2.31855297"
                                 z3="-3.40425195">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.86995712"
                                 y3="-0.57300789"
                                 z3="-3.34456119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 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 a49" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                        </bondArray>
                        <formula concise="C20H23N7O3">
                           <atomArray count="20 23 7 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.2590999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-5.6303,.7438,.3148;1.7001,-1.4572,-1.4808;-4.7173,-.0859,2.2144;-3.6693,-.216,.1878;-1.6825,-.9714,-.5692;4.6201,-1.6378,-1.7291;1.9105,-.1649,-1.1285;4.7269,-1.4284,.3988;5.5233,-2.5,-1.2855;5.5759,-2.3649,-.0204;-6.8611,1.2286,.9088;-7.5896,1.851,-.276;-7.6805,.0756,1.4765;-6.5792,2.2951,1.9612;-4.6892,.1315,1.0302;-2.4586,-.8206,.4958;-.4866,-1.5198,-.4275;3.0969,.0736,-.7293;3.4283,1.4476,-.3134;.3154,-1.6625,-1.6937;-2.0689,-1.2197,1.7744;4.1249,-.9802,-.6735;.0024,-1.9517,.7959;-.8158,-1.7896,1.9022;4.7197,1.7887,.0809;2.4405,2.4367,-.317;5.0196,3.0903,.4555;2.7448,3.7308,.0569;4.0371,4.0651,.4432;4.2945,-1.5501,-3.1307;-7.0106,2.6646,-.7143;-8.5467,2.259,.0483;-7.7865,1.1128,-1.0541;-7.8399,-.6981,.7241;-7.2127,-.3771,2.3474;-8.6609,.4454,1.7789;-5.9525,3.0898,1.5542;-6.0947,1.889,2.8455;-7.5208,2.7484,2.2735;-3.7634,.0203,-.7881;.2418,-2.6798,-2.0844;-.0729,-.9742,-2.4482;-2.712,-1.084,2.6275;.9872,-2.3883,.887;-.4749,-2.1072,2.8788;5.4996,1.0412,.1188;1.4318,2.1825,-.6109;6.0272,3.3369,.7621;1.9685,4.4843,.0514;4.2721,5.0797,.7364;5.2043,-1.6794,-3.7093;3.5757,-2.3186,-3.4043;3.87,-.573,-3.3446;</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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                        id="a1"
                        x3="-5.630313"
                        y3="0.743847"
                        z3="0.31475"/>
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                        id="a2"
                        x3="1.700067"
                        y3="-1.457216"
                        z3="-1.480831"/>
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                        x3="-4.717284"
                        y3="-0.085948"
                        z3="2.214423"/>
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                        id="a4"
                        x3="-3.669342"
                        y3="-0.215969"
                        z3="0.18778"/>
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                        id="a5"
                        x3="-1.682531"
                        y3="-0.971414"
                        z3="-0.5692"/>
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                        id="a6"
                        x3="4.620087"
                        y3="-1.637818"
                        z3="-1.729126"/>
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                        id="a7"
                        x3="1.910541"
                        y3="-0.164855"
                        z3="-1.128525"/>
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                        id="a8"
                        x3="4.72687"
                        y3="-1.428386"
                        z3="0.398787"/>
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                        id="a9"
                        x3="5.523326"
                        y3="-2.500021"
                        z3="-1.285544"/>
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                        id="a10"
                        x3="5.575902"
                        y3="-2.364909"
                        z3="-0.020415"/>
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                        id="a11"
                        x3="-6.861071"
                        y3="1.228633"
                        z3="0.90884"/>
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                        id="a12"
                        x3="-7.589624"
                        y3="1.851012"
                        z3="-0.275969"/>
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                        id="a13"
                        x3="-7.6805"
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                        z3="1.476463"/>
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                        id="a14"
                        x3="-6.579205"
                        y3="2.295078"
                        z3="1.961241"/>
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                        id="a15"
                        x3="-4.689233"
                        y3="0.131529"
                        z3="1.030236"/>
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                        id="a16"
                        x3="-2.458648"
                        y3="-0.82062"
                        z3="0.495754"/>
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                        id="a17"
                        x3="-0.486593"
                        y3="-1.519815"
                        z3="-0.427475"/>
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                        id="a18"
                        x3="3.096921"
                        y3="0.073585"
                        z3="-0.729316"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.428294"
                        y3="1.447583"
                        z3="-0.313386"/>
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                        id="a20"
                        x3="0.315394"
                        y3="-1.662519"
                        z3="-1.693686"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.068855"
                        y3="-1.219659"
                        z3="1.774385"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.124911"
                        y3="-0.980202"
                        z3="-0.673504"/>
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                        id="a23"
                        x3="0.002442"
                        y3="-1.951721"
                        z3="0.795892"/>
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                        id="a24"
                        x3="-0.815793"
                        y3="-1.789626"
                        z3="1.90217"/>
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                        id="a25"
                        x3="4.719666"
                        y3="1.78872"
                        z3="0.080937"/>
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                        id="a26"
                        x3="2.440456"
                        y3="2.436747"
                        z3="-0.316951"/>
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                        id="a27"
                        x3="5.019593"
                        y3="3.090331"
                        z3="0.455481"/>
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                        id="a28"
                        x3="2.744839"
                        y3="3.730771"
                        z3="0.056885"/>
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                        id="a29"
                        x3="4.037135"
                        y3="4.065147"
                        z3="0.443157"/>
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                        id="a30"
                        x3="4.294466"
                        y3="-1.550102"
                        z3="-3.130665"/>
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                        id="a31"
                        x3="-7.010618"
                        y3="2.664603"
                        z3="-0.714339"/>
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                        id="a32"
                        x3="-8.546654"
                        y3="2.25896"
                        z3="0.048338"/>
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                        id="a33"
                        x3="-7.786502"
                        y3="1.112842"
                        z3="-1.054138"/>
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                        id="a34"
                        x3="-7.839852"
                        y3="-0.698128"
                        z3="0.724114"/>
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                        id="a35"
                        x3="-7.212661"
                        y3="-0.377065"
                        z3="2.34744"/>
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                        id="a36"
                        x3="-8.660932"
                        y3="0.44545"
                        z3="1.778912"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.952486"
                        y3="3.089845"
                        z3="1.55417"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.09466"
                        y3="1.888976"
                        z3="2.845464"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.520806"
                        y3="2.748359"
                        z3="2.273503"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.763396"
                        y3="0.020293"
                        z3="-0.788073"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.241778"
                        y3="-2.679811"
                        z3="-2.084366"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.072853"
                        y3="-0.974184"
                        z3="-2.44824"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.71199"
                        y3="-1.084016"
                        z3="2.627461"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.987205"
                        y3="-2.388277"
                        z3="0.887008"/>
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                        id="a45"
                        x3="-0.474909"
                        y3="-2.107181"
                        z3="2.878793"/>
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                        id="a46"
                        x3="5.49964"
                        y3="1.04117"
                        z3="0.118805"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.431771"
                        y3="2.1825"
                        z3="-0.610933"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.027173"
                        y3="3.336861"
                        z3="0.762138"/>
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                        id="a49"
                        x3="1.968511"
                        y3="4.484346"
                        z3="0.051384"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.27208"
                        y3="5.079704"
                        z3="0.736425"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.20428"
                        y3="-1.679398"
                        z3="-3.709273"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.575746"
                        y3="-2.318553"
                        z3="-3.404252"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.869957"
                        y3="-0.573008"
                        z3="-3.344561"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
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                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 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 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
               </bondArray>
               <formula concise="C20H23N7O3">
                  <atomArray count="20 23 7 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2590999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-5.6303,.7438,.3147;1.7001,-1.4572,-1.4808;-4.7173,-.0859,2.2144;-3.6693,-.216,.1878;-1.6825,-.9714,-.5692;4.6201,-1.6378,-1.7291;1.9105,-.1649,-1.1285;4.7269,-1.4284,.3988;5.5233,-2.5,-1.2855;5.5759,-2.3649,-.0204;-6.8611,1.2286,.9088;-7.5896,1.851,-.276;-7.6805,.0756,1.4765;-6.5792,2.2951,1.9612;-4.6892,.1315,1.0302;-2.4586,-.8206,.4958;-.4866,-1.5198,-.4275;3.0969,.0736,-.7293;3.4283,1.4476,-.3134;.3154,-1.6625,-1.6937;-2.0689,-1.2197,1.7744;4.1249,-.9802,-.6735;.0024,-1.9517,.7959;-.8158,-1.7896,1.9022;4.7197,1.7887,.0809;2.4405,2.4367,-.317;5.0196,3.0903,.4555;2.7448,3.7308,.0569;4.0371,4.0651,.4432;4.2945,-1.5501,-3.1307;-7.0106,2.6646,-.7143;-8.5467,2.259,.0483;-7.7865,1.1128,-1.0541;-7.8399,-.6981,.7241;-7.2127,-.3771,2.3474;-8.6609,.4455,1.7789;-5.9525,3.0898,1.5542;-6.0947,1.889,2.8455;-7.5208,2.7484,2.2735;-3.7634,.0203,-.7881;.2418,-2.6798,-2.0844;-.0729,-.9742,-2.4482;-2.712,-1.084,2.6275;.9872,-2.3883,.887;-.4749,-2.1072,2.8788;5.4996,1.0412,.1188;1.4318,2.1825,-.6109;6.0272,3.3369,.7621;1.9685,4.4843,.0514;4.2721,5.0797,.7364;5.2043,-1.6794,-3.7093;3.5757,-2.3186,-3.4043;3.87,-.573,-3.3446;</scalar>
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            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1384.97162708</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2760.56306074</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4145.53468782</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7370.17797956</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3224.64329174</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2764.26490470</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1379.29327762</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00411685</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">108.000142429658</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">108.000142429658</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">216.000284859315</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-132.288953599047</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            size="1252"
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-10.3796 -10.3221 -10.2907 -10.0986 -9.5711 -8.8778 -8.6799 0.1109 1.1851 1.4064 1.5061 1.7136 2.5689 2.8727 2.9966 3.3037 3.5546 3.6785 3.7375 3.9552 4.0531 4.1935 4.2442 4.3758 4.4748 4.5020 4.5575 4.6943 4.8434 4.9377 4.9897 5.0390 5.0744 5.2703 5.4215 5.5456 5.7024 5.7186 5.7809 5.9769 6.0341 6.1962 6.2541 6.3019 6.4235 6.4540 6.5704 6.7083 6.7824 6.8692 6.9289 7.0181 7.0857 7.4398 7.4593 7.5655 7.6753 7.7281 7.8648 7.9171 8.0676 8.1881 8.2818 8.3891 8.5070 8.5352 8.7557 8.9223 9.0004 9.0639 9.0941 9.1441 9.1962 9.2906 9.4246 9.5551 9.6127 9.7137 9.8416 9.9291 10.0126 10.1366 10.2631 10.3019 10.4251 10.6270 10.7689 10.8335 10.9114 11.1163 11.1938 11.2248 11.3538 11.4268 11.4803 11.6306 11.7216 11.7822 11.8432 11.8764 11.9941 12.0507 12.1199 12.1973 12.2577 12.3728 12.4111 12.4207 12.6319 12.7733 12.9166 13.0122 13.1279 13.1894 13.2458 13.4149 13.5117 13.5825 13.6231 13.6498 13.7464 13.7963 13.9125 13.9876 13.9980 14.0873 14.1821 14.1889 14.2786 14.3810 14.4810 14.5102 14.5548 14.6439 14.7529 14.7828 14.8264 14.9671 14.9772 15.0755 15.2601 15.3280 15.3383 15.4159 15.5326 15.6151 15.6663 15.7205 15.9140 16.0093 16.0348 16.2173 16.2843 16.4076 16.5279 16.5963 16.7914 16.8822 16.9901 17.1455 17.2032 17.4718 17.6435 17.7722 17.8210 17.8598 18.0941 18.2079 18.4215 18.4475 18.6039 18.7510 18.8124 18.9510 19.1231 19.2480 19.4504 19.6391 19.7390 19.8115 19.8497 20.0604 20.0934 20.4106 20.4223 20.5054 20.6584 20.6831 20.7919 20.9749 21.1030 21.1338 21.2960 21.3795 21.4516 21.5283 21.7064 21.7883 21.8464 22.0315 22.1948 22.3410 22.3805 22.4502 22.6235 22.8524 22.8700 22.9486 23.0678 23.1876 23.2147 23.3749 23.4511 23.5350 23.6394 23.7203 23.8945 23.9806 24.0849 24.3248 24.5293 24.6597 24.7692 24.8540 25.0021 25.2031 25.3610 25.4046 25.4815 25.5965 25.6700 25.9012 26.1168 26.3717 26.4000 26.6971 26.7802 26.9097 27.0415 27.1665 27.1900 27.4849 27.5438 27.6555 27.7118 27.9398 28.0624 28.1546 28.2744 28.4087 28.4739 28.6523 28.6914 28.8617 28.8862 29.0338 29.1242 29.1816 29.2825 29.5188 29.6750 29.7672 29.7943 30.1204 30.3629 30.4013 30.4228 30.6586 30.7183 30.8931 30.9499 31.0696 31.2337 31.3211 31.4238 31.6160 31.7354 31.9177 32.0293 32.1394 32.3133 32.3686 32.4806 32.6062 32.7755 32.9336 32.9884 33.0387 33.1144 33.3055 33.4078 33.4389 33.5872 33.8438 34.1615 34.2349 34.3894 34.4440 34.6413 34.7443 34.9308 35.0227 35.2359 35.3806 35.5119 35.6060 35.8020 35.8866 36.0067 36.1714 36.3170 36.6874 36.7193 36.8343 36.9767 37.0702 37.1675 37.2774 37.3802 37.6368 37.7384 38.0047 38.0164 38.1398 38.2932 38.3752 38.5837 38.6560 38.6999 38.7843 38.8690 38.9991 39.0971 39.1423 39.4484 39.6321 39.7467 39.9740 40.0251 40.0839 40.2014 40.2788 40.3454 40.5358 40.5739 40.7059 40.9828 41.0295 41.2315 41.2874 41.3906 41.5313 41.6997 41.8816 42.0831 42.1560 42.2315 42.2947 42.4714 42.5296 42.6672 42.7248 42.8066 42.9639 43.0117 43.1409 43.4480 43.5410 43.6528 43.7237 43.8663 43.9187 44.1005 44.1556 44.2494 44.3552 44.5421 44.6433 44.8093 44.8522 44.9867 45.0732 45.2239 45.2744 45.4736 45.4912 45.6789 45.8732 45.9158 46.0295 46.1948 46.3101 46.4514 46.4983 46.6400 46.7862 47.0764 47.2206 47.2951 47.3457 47.4911 47.6601 47.6841 47.9149 48.0905 48.2161 48.4932 48.5937 48.6037 48.6747 48.8767 49.0222 49.1310 49.3034 49.3313 49.5678 49.8218 49.9043 50.0573 50.3776 50.5060 50.7018 50.8899 50.9821 51.3958 51.6920 51.7418 51.9274 52.0109 52.1923 52.3348 52.6475 52.9302 53.6556 54.0757 54.1714 54.4904 54.5142 54.5985 54.6306 55.1318 55.3324 55.6164 55.7836 56.2716 56.3732 56.5728 56.8169 56.9188 57.1582 57.3795 57.6067 57.6575 57.7381 57.8613 58.0372 58.1851 58.4408 58.5653 58.7718 58.8699 59.1630 59.4370 59.5249 59.6211 59.7581 59.8597 60.1264 60.1721 60.4016 60.6084 60.9228 61.1513 61.3398 61.5738 61.8374 62.1200 62.4060 62.7255 62.7587 63.0355 63.4230 63.6646 63.7063 64.2096 64.4445 64.6053 64.7174 64.8739 65.0051 65.1107 65.4350 65.7701 65.9831 66.1890 66.2335 66.6298 66.7845 66.8825 67.4093 67.7028 67.7423 67.9085 68.0898 68.1602 68.3355 68.4540 68.5790 68.7910 68.9444 69.3352 69.5457 69.7841 69.7865 70.2226 70.5736 70.6533 70.7050 70.9106 71.0166 71.3526 71.4684 71.8184 71.8407 72.1364 72.4630 72.7742 72.8105 73.0178 73.2660 73.3408 73.7802 73.9321 74.2134 74.5005 74.5532 74.8581 74.9671 75.1771 75.4982 75.5105 75.7499 76.0064 76.1084 76.1911 76.4011 76.5174 76.7139 76.8700 76.9600 77.0799 77.3301 77.3724 77.5488 77.7690 77.9020 77.9501 78.1070 78.2270 78.3115 78.6811 78.7792 78.9545 78.9735 79.1363 79.2606 79.3398 79.4160 79.5107 79.6890 79.8037 79.9381 80.1222 80.3037 80.3768 80.4359 80.7879 80.9930 81.0784 81.1637 81.2928 81.4396 81.5642 81.7436 81.8222 82.1792 82.4095 82.5047 82.5747 82.6281 82.6927 82.8007 83.0703 83.2042 83.4089 83.5895 83.6007 83.6427 83.7646 83.9142 84.1177 84.2037 84.3708 84.5221 84.5875 84.6524 84.7869 84.9980 85.0896 85.1059 85.1842 85.2400 85.3152 85.4509 85.5901 85.7185 85.8740 85.9901 86.1295 86.2381 86.3483 86.4489 86.6714 86.7533 86.8391 86.9045 87.0950 87.2017 87.3999 87.4435 87.7787 87.8028 88.0746 88.1681 88.2407 88.3305 88.4949 88.5984 88.6858 88.7202 88.8253 88.9034 89.0227 89.1695 89.3866 89.5060 89.6221 89.7811 89.8832 89.9914 90.0481 90.2618 90.4180 90.5587 90.7007 90.8227 91.0151 91.1934 91.2591 91.3410 91.5965 91.6834 91.7849 91.9556 92.0506 92.1391 92.2461 92.3653 92.4296 92.5943 92.7535 92.8378 92.9161 92.9897 93.0576 93.1875 93.3053 93.5988 93.6669 93.8643 93.9285 94.0133 94.0737 94.2008 94.2694 94.3619 94.4216 94.6453 94.6891 94.8541 94.9283 95.1673 95.2634 95.5218 95.5779 95.7830 95.8450 95.9411 96.1951 96.4233 96.4657 96.4800 96.5732 96.7854 96.9095 97.0505 97.1298 97.3494 97.4672 97.5908 97.7480 97.9316 98.0167 98.0462 98.2796 98.3445 98.4467 98.5572 98.6536 98.7878 98.9170 99.0023 99.1528 99.3604 99.5155 99.6795 99.7305 99.8972 100.0280 100.2114 100.5947 100.6014 100.8509 101.0725 101.2528 101.3446 101.4606 101.4945 101.6490 102.0024 102.2893 102.4056 102.4491 102.6051 102.6569 102.7151 102.9575 103.1367 103.2109 103.3807 103.5434 103.7400 103.9839 104.1054 104.1396 104.2305 104.5813 104.6796 104.7440 104.8195 105.0779 105.1942 105.3808 105.4978 105.5472 105.6095 105.7562 105.9367 106.0735 106.1751 106.2695 106.4359 106.4841 106.5562 106.6119 106.9364 107.0315 107.3077 107.3646 107.4671 107.6183 107.8217 107.8884 108.0003 108.2273 108.2814 108.4337 108.7221 108.9261 109.0622 109.1645 109.1782 109.3784 109.3936 109.6355 109.6931 110.0270 110.1848 110.3446 110.6610 110.7169 110.8030 110.9012 110.9729 111.0643 111.2147 111.2935 111.4067 111.7013 111.8352 112.1286 112.2425 112.2989 112.5089 112.8055 112.9964 113.0027 113.1116 113.4164 113.6085 113.8225 113.9560 114.0567 114.0966 114.3040 114.4209 114.4406 114.5584 114.6727 114.8893 114.9267 115.0208 115.1181 115.2845 115.5156 115.6070 115.6758 115.7313 116.0311 116.3093 116.3468 116.4731 116.5710 116.7931 116.8367 116.9043 117.0655 117.2458 117.4865 117.5518 117.5808 117.6104 117.7598 117.8000 117.8571 118.1439 118.2789 118.4753 118.6937 118.8745 119.0568 119.1555 119.3905 119.4393 119.7098 120.0716 120.3612 120.5127 120.7323 120.9414 121.1963 121.4255 121.7571 121.8791 121.9307 122.0059 122.2227 122.4780 122.6674 122.9432 123.0227 123.1953 123.2730 123.4341 123.8092 124.0370 124.3917 124.8197 124.8811 125.1838 125.4654 125.9005 126.0113 126.1841 126.3528 126.4659 126.6770 126.7492 127.5335 127.6863 127.7936 128.0603 128.1928 128.2525 128.5852 128.7574 128.8257 128.8741 129.0540 129.1383 129.3398 129.4615 129.6653 129.8240 129.8877 130.0816 130.1018 130.4057 130.5841 130.6748 130.8022 131.0788 131.1872 131.3092 131.4393 131.6789 131.9619 132.2293 132.3456 132.4292 132.5302 132.7135 132.8904 132.9584 133.1723 133.2844 133.3998 133.5288 133.7827 133.8240 133.9486 134.1240 134.2590 134.4317 134.5556 134.5964 135.0487 135.1253 135.5899 135.7849 135.9074 136.4122 136.5299 136.8254 137.1038 137.3949 137.5654 137.6389 137.9447 138.2615 138.3767 138.5903 138.7665 139.0379 139.3983 139.6900 140.0723 140.2278 140.3022 140.3406 140.4724 140.7412 140.9778 141.3223 141.7248 141.9135 142.0842 142.3030 142.4804 142.5381 142.7773 143.0947 143.3254 143.7229 144.0564 144.2968 144.3415 144.4027 144.5745 144.7416 144.9660 145.1352 145.2183 145.3820 145.4737 145.5928 145.8082 145.8674 145.9395 146.1531 146.2550 146.4881 146.6721 146.8528 146.9177 147.1986 147.4932 147.6602 148.0542 148.1469 148.2072 148.4299 148.4715 148.5391 148.6370 148.6451 148.7264 148.8900 148.9908 149.2300 149.4051 149.4563 149.5094 149.7176 150.0019 150.5584 150.6578 150.7848 150.8753 151.0042 151.1567 151.3396 151.7474 151.9739 152.2223 152.4405 152.8100 153.3644 153.3950 153.4894 153.9056 154.3404 154.4728 154.7602 154.8299 155.1839 155.5310 155.8911 155.9687 156.0768 156.2999 156.5424 156.8935 157.1000 157.4275 157.4968 157.6940 157.8894 158.0783 158.2090 158.4698 158.7559 158.7906 159.2821 159.6039 159.7917 160.0930 160.9684 161.0629 161.4404 161.9822 162.1794 162.2030 163.3329 163.9281 164.0300 164.5248 164.5465 165.0257 166.0444 167.7435 167.8618 168.1686 169.1493 169.8495 169.8875 170.6080 171.1839 171.8585 172.3429 173.1830 173.4352 174.8710 177.4673 177.9808 178.6752 179.7387 180.0422 181.4327 181.8929 183.7334 185.7731 186.0005 186.5010 186.8456 188.0662 188.3329 188.6261 188.9175 191.0503 192.1772 193.6084 196.1616 196.6117 197.1217 197.9014 200.9360 203.9199 207.7286 208.9421 216.5448 622.5545 623.3003 626.3714 632.4052 632.8152 633.6077 633.9901 635.2741 637.2498 638.1784 638.2824 640.2071 641.5229 646.2183 646.2999 647.4616 648.0413 648.4513 651.5655 659.5622 872.6138 873.7418 882.6496 885.6888 892.8174 899.8627 904.8327 1198.8863 1208.8486 1215.1204</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">-0.326667 -0.211307 -0.429475 -0.171456 -0.366813 0.085156 -0.118113 -0.194371 -0.145648 -0.070361 0.242809 -0.252429 -0.301972 -0.303562 0.493429 0.288407 0.133322 0.134601 -0.015645 0.053731 -0.198380 0.109650 -0.191943 -0.085964 -0.156429 -0.151785 -0.133143 -0.118352 -0.108146 -0.148080 0.095492 0.079646 0.095280 0.093430 0.117480 0.087715 0.093559 0.118848 0.087118 0.149724 0.095340 0.100008 0.152971 0.130994 0.131182 0.145163 0.134435 0.128009 0.126460 0.128255 0.130205 0.119161 0.118461</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">8.3267 8.2113 8.4295 7.1715 7.3668 6.9148 7.1181 7.1944 7.1456 7.0704 5.7572 6.2524 6.3020 6.3036 5.5066 5.7116 5.8667 5.8654 6.0156 5.9463 6.1984 5.8903 6.1919 6.0860 6.1564 6.1518 6.1331 6.1184 6.1081 6.1481 0.9045 0.9204 0.9047 0.9066 0.8825 0.9123 0.9064 0.8812 0.9129 0.8503 0.9047 0.9000 0.8470 0.8690 0.8688 0.8548 0.8656 0.8720 0.8735 0.8717 0.8698 0.8808 0.8815</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">-0.3267 -0.2113 -0.4295 -0.1715 -0.3668 0.0852 -0.1181 -0.1944 -0.1456 -0.0704 0.2428 -0.2524 -0.3020 -0.3036 0.4934 0.2884 0.1333 0.1346 -0.0156 0.0537 -0.1984 0.1097 -0.1919 -0.0860 -0.1564 -0.1518 -0.1331 -0.1184 -0.1081 -0.1481 0.0955 0.0796 0.0953 0.0934 0.1175 0.0877 0.0936 0.1188 0.0871 0.1497 0.0953 0.1000 0.1530 0.1310 0.1312 0.1452 0.1344 0.1280 0.1265 0.1283 0.1302 0.1192 0.1185</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">2.1057 1.9802 2.0699 3.1767 3.0502 3.3161 2.8935 2.8806 2.7809 2.8426 3.8773 3.9112 3.9085 3.9072 4.2750 4.0588 3.8828 3.8945 3.8310 3.8745 3.9445 4.0219 3.9469 3.9778 3.9850 4.0065 3.9790 3.9507 3.9578 3.8617 1.0112 1.0100 1.0112 1.0092 1.0194 1.0060 1.0089 1.0198 1.0063 1.0540 0.9950 1.0268 1.0292 1.0134 1.0026 1.0098 1.0275 1.0031 1.0025 0.9991 1.0043 0.9941 0.9950</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">2.1057 1.9802 2.0699 3.1767 3.0502 3.3161 2.8935 2.8806 2.7809 2.8426 3.8773 3.9112 3.9085 3.9072 4.2750 4.0588 3.8828 3.8945 3.8310 3.8745 3.9445 4.0219 3.9469 3.9778 3.9850 4.0065 3.9790 3.9507 3.9578 3.8617 1.0112 1.0100 1.0112 1.0092 1.0194 1.0060 1.0089 1.0198 1.0063 1.0540 0.9950 1.0268 1.0292 1.0134 1.0026 1.0098 1.0275 1.0031 1.0025 0.9991 1.0043 0.9941 0.9950</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">0.8704 1.1789 0.9021 0.9359 1.8700 1.1788 1.0577 0.9524 1.4511 1.4712 1.0638 1.2628 0.8962 1.8283 1.1631 1.5615 1.4706 0.1180 0.9527 0.9673 0.9667 0.9897 0.9877 0.9896 0.9879 0.9879 0.9807 0.9875 0.9877 0.9810 1.4001 0.9439 1.4081 1.0239 0.9455 1.4007 1.3909 0.9660 1.0133 1.4465 0.9435 1.4149 0.9674 0.9791 1.4597 0.9379 1.4895 0.9463 1.4463 0.9743 1.4034 0.9773 0.9738 0.9761 0.9724 0.9705</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">-0.024825062</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1384.996452144752</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-38.03384 36.52061 -1.51323 14.37311 -13.13463 1.23847 1.05601 -2.64882 -1.59280</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.52204</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.41052</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
