<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="53">1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.711676"
                        y3="1.786007"
                        z3="-3.070565"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.53439"
                        y3="-0.355946"
                        z3="-0.533077"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.393583"
                        y3="2.769398"
                        z3="-1.056865"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.818139"
                        y3="1.435771"
                        z3="-2.040532"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.691308"
                        y3="0.826803"
                        z3="-1.589209"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.04563"
                        y3="-3.285155"
                        z3="2.069629"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.048742"
                        y3="-1.381958"
                        z3="0.198472"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.026224"
                        y3="-3.478544"
                        z3="2.868866"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.0331"
                        y3="-4.264716"
                        z3="2.95829"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.215949"
                        y3="-4.368083"
                        z3="3.425695"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.038932"
                        y3="2.327589"
                        z3="-3.349904"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.003368"
                        y3="3.847084"
                        z3="-3.429727"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.351481"
                        y3="1.746075"
                        z3="-4.721126"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-7.050701"
                        y3="1.827503"
                        z3="-2.329401"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.024131"
                        y3="2.068821"
                        z3="-1.974735"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.76239"
                        y3="1.469314"
                        z3="-1.139742"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.403419"
                        y3="0.776165"
                        z3="-0.842107"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.789886"
                        y3="-1.708994"
                        z3="1.183858"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.081862"
                        y3="-1.091222"
                        z3="1.5513"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.567569"
                        y3="0.066938"
                        z3="-1.476663"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.795633"
                        y3="2.083877"
                        z3="0.111642"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.293119"
                        y3="-2.797145"
                        z3="2.016449"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.483354"
                        y3="1.368802"
                        z3="0.408555"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.64625"
                        y3="2.02215"
                        z3="0.878032"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.14755"
                        y3="-1.081691"
                        z3="0.654665"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.229356"
                        y3="-0.507841"
                        z3="2.807572"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.350894"
                        y3="-0.495141"
                        z3="1.016902"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.430432"
                        y3="0.088695"
                        z3="3.16061"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.492847"
                        y3="0.094235"
                        z3="2.266668"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.16438"
                        y3="-2.911653"
                        z3="1.365199"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.9428"
                        y3="4.198062"
                        z3="-3.858113"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.198456"
                        y3="4.18843"
                        z3="-4.082454"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.890468"
                        y3="4.324396"
                        z3="-2.458443"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.350591"
                        y3="0.655169"
                        z3="-4.702647"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.339727"
                        y3="2.072942"
                        z3="-5.042684"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.630344"
                        y3="2.079123"
                        z3="-5.469115"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.911126"
                        y3="2.26484"
                        z3="-1.342746"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.013854"
                        y3="0.740973"
                        z3="-2.237741"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.052906"
                        y3="2.094436"
                        z3="-2.666028"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.623015"
                        y3="0.907759"
                        z3="-2.880335"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.214945"
                        y3="-0.77474"
                        z3="-2.07755"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.100609"
                        y3="0.749573"
                        z3="-2.141607"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.671882"
                        y3="2.588021"
                        z3="0.482223"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.386307"
                        y3="1.332755"
                        z3="1.001472"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.633667"
                        y3="2.492303"
                        z3="1.852459"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.047756"
                        y3="-1.545227"
                        z3="-0.318465"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.403286"
                        y3="-0.512027"
                        z3="3.507895"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.178878"
                        y3="-0.497859"
                        z3="0.320119"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.536172"
                        y3="0.545408"
                        z3="4.135933"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.432373"
                        y3="0.553194"
                        z3="2.545236"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.104505"
                        y3="-3.203069"
                        z3="0.320575"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.993079"
                        y3="-3.427922"
                        z3="1.838382"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.32105"
                        y3="-1.838973"
                        z3="1.434818"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" 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 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a48" 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 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <formula concise="C20H23N7O3">
                  <atomArray count="20 23 7 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2590999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-4.7117,1.786,-3.0706;2.5344,-.3559,-.5331;-4.3936,2.7694,-1.0569;-2.8181,1.4358,-2.0405;-.6913,.8268,-1.5892;1.0456,-3.2852,2.0696;2.0487,-1.382,.1985;3.0262,-3.4785,2.8689;1.0331,-4.2647,2.9583;2.2159,-4.3681,3.4257;-6.0389,2.3276,-3.3499;-6.0034,3.8471,-3.4297;-6.3515,1.7461,-4.7211;-7.0507,1.8275,-2.3294;-4.0241,2.0688,-1.9747;-1.7624,1.4693,-1.1397;.4034,.7762,-.8421;2.7899,-1.709,1.1839;4.0819,-1.0912,1.5513;1.5676,.0669,-1.4767;-1.7956,2.0839,.1116;2.2931,-2.7971,2.0164;.4834,1.3688,.4086;-.6462,2.0221,.878;5.1475,-1.0817,.6547;4.2294,-.5078,2.8076;6.3509,-.4951,1.0169;5.4304,.0887,3.1606;6.4928,.0942,2.2667;-.1644,-2.9117,1.3652;-6.9428,4.1981,-3.8581;-5.1985,4.1884,-4.0825;-5.8905,4.3244,-2.4584;-6.3506,.6552,-4.7026;-7.3397,2.0729,-5.0427;-5.6303,2.0791,-5.4691;-6.9111,2.2648,-1.3427;-7.0139,.741,-2.2377;-8.0529,2.0944,-2.666;-2.623,.9078,-2.8803;1.2149,-.7747,-2.0776;2.1006,.7496,-2.1416;-2.6719,2.588,.4822;1.3863,1.3328,1.0015;-.6337,2.4923,1.8525;5.0478,-1.5452,-.3185;3.4033,-.512,3.5079;7.1789,-.4979,.3201;5.5362,.5454,4.1359;7.4324,.5532,2.5452;-.1045,-3.2031,.3206;-.9931,-3.4279,1.8384;-.3211,-1.839,1.4348;</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">2751.0062085917 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">7.986e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.547 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">0.825 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.7116763"
                                 y3="1.78600708"
                                 z3="-3.07056515">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.53438996"
                                 y3="-0.35594578"
                                 z3="-0.53307722">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.39358344"
                                 y3="2.76939766"
                                 z3="-1.05686505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.81813885"
                                 y3="1.43577074"
                                 z3="-2.04053152">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.69130833"
                                 y3="0.82680343"
                                 z3="-1.5892092">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.04562986"
                                 y3="-3.28515537"
                                 z3="2.06962933">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.04874173"
                                 y3="-1.38195753"
                                 z3="0.19847209">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.02622435"
                                 y3="-3.47854386"
                                 z3="2.86886626">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.03310043"
                                 y3="-4.2647156"
                                 z3="2.95829037">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.21594926"
                                 y3="-4.36808339"
                                 z3="3.42569492">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.03893164"
                                 y3="2.32758939"
                                 z3="-3.34990413">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.00336757"
                                 y3="3.84708416"
                                 z3="-3.42972669">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.35148149"
                                 y3="1.74607468"
                                 z3="-4.72112641">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.05070059"
                                 y3="1.82750265"
                                 z3="-2.32940085">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.02413113"
                                 y3="2.06882069"
                                 z3="-1.97473486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.76238967"
                                 y3="1.46931445"
                                 z3="-1.13974171">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.40341894"
                                 y3="0.77616477"
                                 z3="-0.84210712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.78988621"
                                 y3="-1.70899414"
                                 z3="1.18385758">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.08186191"
                                 y3="-1.0912218"
                                 z3="1.5513002">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.56756913"
                                 y3="0.06693784"
                                 z3="-1.47666264">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.79563284"
                                 y3="2.08387714"
                                 z3="0.11164159">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.29311924"
                                 y3="-2.79714497"
                                 z3="2.01644894">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.48335395"
                                 y3="1.36880229"
                                 z3="0.40855482">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.64625011"
                                 y3="2.02214994"
                                 z3="0.87803154">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.14754985"
                                 y3="-1.08169099"
                                 z3="0.65466502">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.22935614"
                                 y3="-0.50784079"
                                 z3="2.80757196">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.35089438"
                                 y3="-0.49514066"
                                 z3="1.01690157">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.43043153"
                                 y3="0.08869521"
                                 z3="3.16061029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.49284655"
                                 y3="0.09423512"
                                 z3="2.2666684">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.16438037"
                                 y3="-2.91165331"
                                 z3="1.36519936">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.94280028"
                                 y3="4.1980624"
                                 z3="-3.85811278">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.19845562"
                                 y3="4.18843028"
                                 z3="-4.08245437">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.89046755"
                                 y3="4.32439593"
                                 z3="-2.45844346">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.35059069"
                                 y3="0.65516935"
                                 z3="-4.70264669">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.33972661"
                                 y3="2.07294171"
                                 z3="-5.04268354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.63034441"
                                 y3="2.07912308"
                                 z3="-5.46911514">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.91112588"
                                 y3="2.26484028"
                                 z3="-1.34274612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.01385406"
                                 y3="0.74097345"
                                 z3="-2.23774115">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.05290594"
                                 y3="2.09443566"
                                 z3="-2.66602761">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.62301479"
                                 y3="0.90775873"
                                 z3="-2.88033543">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.21494455"
                                 y3="-0.77474011"
                                 z3="-2.07755013">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.10060894"
                                 y3="0.74957348"
                                 z3="-2.14160691">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.6718817"
                                 y3="2.58802066"
                                 z3="0.48222316">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.38630693"
                                 y3="1.33275546"
                                 z3="1.00147239">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.63366747"
                                 y3="2.49230323"
                                 z3="1.85245893">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.04775629"
                                 y3="-1.54522674"
                                 z3="-0.31846498">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.40328557"
                                 y3="-0.51202657"
                                 z3="3.50789491">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.1788778"
                                 y3="-0.49785917"
                                 z3="0.32011868">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.53617152"
                                 y3="0.54540797"
                                 z3="4.13593266">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.43237327"
                                 y3="0.55319417"
                                 z3="2.54523566">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.10450546"
                                 y3="-3.2030687"
                                 z3="0.32057471">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.99307896"
                                 y3="-3.42792185"
                                 z3="1.83838193">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.32105001"
                                 y3="-1.83897271"
                                 z3="1.43481767">
                              <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 a20" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" 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 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a48" 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 a53" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C20H23N7O3">
                           <atomArray count="20 23 7 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.2590999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-4.7117,1.786,-3.0706;2.5344,-.3559,-.5331;-4.3936,2.7694,-1.0569;-2.8181,1.4358,-2.0405;-.6913,.8268,-1.5892;1.0456,-3.2852,2.0696;2.0487,-1.382,.1985;3.0262,-3.4785,2.8689;1.0331,-4.2647,2.9583;2.2159,-4.3681,3.4257;-6.0389,2.3276,-3.3499;-6.0034,3.8471,-3.4297;-6.3515,1.7461,-4.7211;-7.0507,1.8275,-2.3294;-4.0241,2.0688,-1.9747;-1.7624,1.4693,-1.1397;.4034,.7762,-.8421;2.7899,-1.709,1.1839;4.0819,-1.0912,1.5513;1.5676,.0669,-1.4767;-1.7956,2.0839,.1116;2.2931,-2.7971,2.0164;.4834,1.3688,.4086;-.6463,2.0221,.878;5.1475,-1.0817,.6547;4.2294,-.5078,2.8076;6.3509,-.4951,1.0169;5.4304,.0887,3.1606;6.4928,.0942,2.2667;-.1644,-2.9117,1.3652;-6.9428,4.1981,-3.8581;-5.1985,4.1884,-4.0825;-5.8905,4.3244,-2.4584;-6.3506,.6552,-4.7026;-7.3397,2.0729,-5.0427;-5.6303,2.0791,-5.4691;-6.9111,2.2648,-1.3427;-7.0139,.741,-2.2377;-8.0529,2.0944,-2.666;-2.623,.9078,-2.8803;1.2149,-.7747,-2.0776;2.1006,.7496,-2.1416;-2.6719,2.588,.4822;1.3863,1.3328,1.0015;-.6337,2.4923,1.8525;5.0478,-1.5452,-.3185;3.4033,-.512,3.5079;7.1789,-.4979,.3201;5.5362,.5454,4.1359;7.4324,.5532,2.5452;-.1045,-3.2031,.3206;-.9931,-3.4279,1.8384;-.3211,-1.839,1.4348;</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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.711676"
                        y3="1.786007"
                        z3="-3.070565"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.53439"
                        y3="-0.355946"
                        z3="-0.533077"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.393583"
                        y3="2.769398"
                        z3="-1.056865"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.818139"
                        y3="1.435771"
                        z3="-2.040532"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.691308"
                        y3="0.826803"
                        z3="-1.589209"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.04563"
                        y3="-3.285155"
                        z3="2.069629"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.048742"
                        y3="-1.381958"
                        z3="0.198472"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.026224"
                        y3="-3.478544"
                        z3="2.868866"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.0331"
                        y3="-4.264716"
                        z3="2.95829"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.215949"
                        y3="-4.368083"
                        z3="3.425695"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.038932"
                        y3="2.327589"
                        z3="-3.349904"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.003368"
                        y3="3.847084"
                        z3="-3.429727"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.351481"
                        y3="1.746075"
                        z3="-4.721126"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-7.050701"
                        y3="1.827503"
                        z3="-2.329401"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.024131"
                        y3="2.068821"
                        z3="-1.974735"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.76239"
                        y3="1.469314"
                        z3="-1.139742"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.403419"
                        y3="0.776165"
                        z3="-0.842107"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.789886"
                        y3="-1.708994"
                        z3="1.183858"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.081862"
                        y3="-1.091222"
                        z3="1.5513"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.567569"
                        y3="0.066938"
                        z3="-1.476663"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.795633"
                        y3="2.083877"
                        z3="0.111642"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.293119"
                        y3="-2.797145"
                        z3="2.016449"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.483354"
                        y3="1.368802"
                        z3="0.408555"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.64625"
                        y3="2.02215"
                        z3="0.878032"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.14755"
                        y3="-1.081691"
                        z3="0.654665"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.229356"
                        y3="-0.507841"
                        z3="2.807572"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.350894"
                        y3="-0.495141"
                        z3="1.016902"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.430432"
                        y3="0.088695"
                        z3="3.16061"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.492847"
                        y3="0.094235"
                        z3="2.266668"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.16438"
                        y3="-2.911653"
                        z3="1.365199"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.9428"
                        y3="4.198062"
                        z3="-3.858113"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.198456"
                        y3="4.18843"
                        z3="-4.082454"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.890468"
                        y3="4.324396"
                        z3="-2.458443"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.350591"
                        y3="0.655169"
                        z3="-4.702647"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.339727"
                        y3="2.072942"
                        z3="-5.042684"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.630344"
                        y3="2.079123"
                        z3="-5.469115"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.911126"
                        y3="2.26484"
                        z3="-1.342746"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.013854"
                        y3="0.740973"
                        z3="-2.237741"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.052906"
                        y3="2.094436"
                        z3="-2.666028"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.623015"
                        y3="0.907759"
                        z3="-2.880335"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.214945"
                        y3="-0.77474"
                        z3="-2.07755"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.100609"
                        y3="0.749573"
                        z3="-2.141607"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.671882"
                        y3="2.588021"
                        z3="0.482223"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.386307"
                        y3="1.332755"
                        z3="1.001472"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.633667"
                        y3="2.492303"
                        z3="1.852459"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.047756"
                        y3="-1.545227"
                        z3="-0.318465"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.403286"
                        y3="-0.512027"
                        z3="3.507895"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.178878"
                        y3="-0.497859"
                        z3="0.320119"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.536172"
                        y3="0.545408"
                        z3="4.135933"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.432373"
                        y3="0.553194"
                        z3="2.545236"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.104505"
                        y3="-3.203069"
                        z3="0.320575"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.993079"
                        y3="-3.427922"
                        z3="1.838382"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.32105"
                        y3="-1.838973"
                        z3="1.434818"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" 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 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a48" 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 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <formula concise="C20H23N7O3">
                  <atomArray count="20 23 7 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2590999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-4.7117,1.786,-3.0706;2.5344,-.3559,-.5331;-4.3936,2.7694,-1.0569;-2.8181,1.4358,-2.0405;-.6913,.8268,-1.5892;1.0456,-3.2852,2.0696;2.0487,-1.382,.1985;3.0262,-3.4785,2.8689;1.0331,-4.2647,2.9583;2.2159,-4.3681,3.4257;-6.0389,2.3276,-3.3499;-6.0034,3.8471,-3.4297;-6.3515,1.7461,-4.7211;-7.0507,1.8275,-2.3294;-4.0241,2.0688,-1.9747;-1.7624,1.4693,-1.1397;.4034,.7762,-.8421;2.7899,-1.709,1.1839;4.0819,-1.0912,1.5513;1.5676,.0669,-1.4767;-1.7956,2.0839,.1116;2.2931,-2.7971,2.0164;.4834,1.3688,.4086;-.6462,2.0221,.878;5.1475,-1.0817,.6547;4.2294,-.5078,2.8076;6.3509,-.4951,1.0169;5.4304,.0887,3.1606;6.4928,.0942,2.2667;-.1644,-2.9117,1.3652;-6.9428,4.1981,-3.8581;-5.1985,4.1884,-4.0825;-5.8905,4.3244,-2.4584;-6.3506,.6552,-4.7026;-7.3397,2.0729,-5.0427;-5.6303,2.0791,-5.4691;-6.9111,2.2648,-1.3427;-7.0139,.741,-2.2377;-8.0529,2.0944,-2.666;-2.623,.9078,-2.8803;1.2149,-.7747,-2.0776;2.1006,.7496,-2.1416;-2.6719,2.588,.4822;1.3863,1.3328,1.0015;-.6337,2.4923,1.8525;5.0478,-1.5452,-.3185;3.4033,-.512,3.5079;7.1789,-.4979,.3201;5.5362,.5454,4.1359;7.4324,.5532,2.5452;-.1045,-3.2031,.3206;-.9931,-3.4279,1.8384;-.3211,-1.839,1.4348;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2796.3617</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1593.5388</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.8s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.0s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1384.99836682</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2751.00620859</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4136.00457541</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7351.20610012</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3215.20152471</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04726740</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2764.21291414</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1379.21454732</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00419356</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">107.999994337620</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">107.999994337620</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">215.999988675240</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-132.283525451713</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1252">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1252">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1252"
                            units="nonsi:electronvolt">-525.1687 -524.5314 -522.9400 -395.5743 -394.5561 -394.4932 -394.2406 -393.5408 -393.3969 -392.4973 -284.1526 -282.1972 -282.0853 -281.6509 -281.6420 -281.1662 -281.0270 -280.7138 -280.3731 -280.1946 -279.9577 -279.9518 -279.8427 -279.8112 -279.8068 -279.7988 -279.7149 -279.1587 -279.1511 -279.1501 -34.9660 -34.0436 -33.7703 -31.2179 -30.1283 -29.6196 -28.6156 -28.3522 -27.2798 -26.7500 -25.4568 -25.2067 -24.4418 -24.0252 -23.7007 -23.6523 -22.5974 -21.9268 -21.9216 -21.4974 -21.2927 -21.2089 -20.1152 -19.8920 -19.6722 -19.6350 -18.8821 -18.2833 -17.7657 -17.5897 -17.2911 -17.2287 -16.9418 -16.6824 -16.4810 -16.2770 -16.1684 -16.0326 -15.6001 -15.4491 -15.2732 -15.1323 -15.0024 -14.9038 -14.6104 -14.5161 -14.3149 -14.2526 -14.1128 -14.0018 -13.9335 -13.6042 -13.4654 -13.3127 -13.1282 -13.1088 -12.9584 -12.9229 -12.4612 -12.3960 -12.3550 -12.1633 -12.0249 -11.7576 -11.5910 -11.4426 -11.2915 -11.2194 -10.9585 -10.8589 -10.6820 -10.4912 -10.2947 -10.2010 -9.8362 -9.4905 -9.1138 -8.6960 0.2951 1.1629 1.4379 1.4581 1.5969 2.1637 3.1351 3.3054 3.6181 3.7620 3.8617 4.0743 4.2566 4.4018 4.4184 4.5095 4.7697 4.8085 4.8469 4.9024 4.9842 5.0839 5.2472 5.2909 5.3115 5.3627 5.5274 5.6851 5.7039 5.8378 5.9439 5.9824 6.1167 6.3364 6.3874 6.4660 6.5484 6.6736 6.7533 6.8398 6.9191 7.0328 7.1597 7.1937 7.2845 7.2958 7.3230 7.5163 7.5650 7.6379 7.7484 7.8360 7.9950 8.1093 8.2447 8.4062 8.4453 8.5439 8.6380 8.7858 8.8737 8.9107 9.0480 9.1925 9.2565 9.3790 9.4634 9.4965 9.6283 9.7516 9.8161 9.8681 9.9130 10.1706 10.2333 10.3746 10.4920 10.5157 10.6105 10.7547 10.8048 10.9696 11.0854 11.1492 11.2283 11.3659 11.4080 11.5955 11.6522 11.7528 11.8219 11.8535 11.9060 12.0148 12.1915 12.2951 12.3346 12.4072 12.5259 12.5702 12.6549 12.7297 12.7912 12.9611 13.0593 13.2593 13.2837 13.4366 13.5446 13.6050 13.6932 13.7609 13.8216 13.8926 13.9731 13.9871 14.0716 14.1391 14.2040 14.2633 14.3312 14.4410 14.4995 14.6115 14.7457 14.7919 14.8352 14.8865 14.9388 15.0646 15.1224 15.2221 15.2402 15.3309 15.4022 15.5489 15.6039 15.6193 15.7466 15.8243 15.9877 16.0239 16.0727 16.1220 16.3583 16.3838 16.4370 16.6298 16.7489 16.8826 16.9194 16.9999 17.1143 17.3551 17.4854 17.6294 17.7516 17.7738 17.9154 17.9695 17.9814 18.1539 18.2598 18.4321 18.7103 18.7406 18.9202 19.0777 19.2656 19.4810 19.6669 19.7266 19.7866 19.9169 19.9745 20.0339 20.3032 20.3314 20.4281 20.4387 20.6634 20.8280 20.8737 21.0238 21.1521 21.2503 21.2767 21.5212 21.6347 21.6620 21.7340 21.9073 21.9802 22.0759 22.3457 22.4766 22.5970 22.6795 22.8998 22.9585 23.0530 23.2457 23.2837 23.4235 23.5146 23.6031 23.6833 23.8095 23.9431 23.9738 24.1362 24.2211 24.3714 24.4800 24.6175 24.7614 25.0256 25.1783 25.2388 25.3861 25.6142 25.6749 25.7614 25.9795 26.0053 26.1876 26.3289 26.7099 26.9088 26.9316 27.0665 27.2282 27.2866 27.4244 27.4681 27.6644 27.8643 27.9960 28.0626 28.1084 28.3213 28.4095 28.4722 28.6849 28.7437 28.9384 29.0411 29.1014 29.1799 29.4060 29.4720 29.5069 29.6017 29.9350 29.9936 30.0030 30.1343 30.3320 30.3774 30.5443 30.8733 31.0245 31.0732 31.2839 31.3283 31.3443 31.4717 31.7034 31.8705 32.1458 32.2914 32.4047 32.4873 32.5182 32.5572 32.9070 32.9287 33.0773 33.3758 33.4012 33.5295 33.5727 33.8610 34.0308 34.1122 34.1546 34.3941 34.4222 34.5500 34.6654 34.8521 35.0862 35.1162 35.2151 35.2670 35.3288 35.3640 35.6461 35.7927 35.9907 36.0617 36.2107 36.3622 36.4617 36.7163 36.9053 36.9606 37.1384 37.3178 37.4903 37.6112 37.8004 37.8563 37.9044 38.0371 38.1623 38.2928 38.3388 38.4583 38.7146 38.8092 38.9125 38.9798 39.0135 39.1938 39.3143 39.3996 39.5504 39.7284 39.8909 40.0459 40.1163 40.1713 40.3643 40.3749 40.5907 40.6992 40.7449 40.9173 41.1007 41.2066 41.2883 41.6217 41.6795 41.8900 42.0020 42.1270 42.1932 42.2771 42.3564 42.4023 42.6604 42.7812 42.9299 43.0062 43.1903 43.2640 43.2849 43.3453 43.5117 43.7023 43.7745 43.8658 44.0015 44.0629 44.1361 44.2691 44.4796 44.5446 44.6561 44.6762 44.8210 44.8659 44.9669 45.0477 45.2939 45.5161 45.5866 45.6606 45.7711 45.9363 46.0966 46.1423 46.2627 46.4127 46.5437 46.6525 46.7839 46.9352 47.0899 47.2312 47.3688 47.4791 47.7168 47.8532 47.9368 48.0955 48.1417 48.5038 48.6688 48.7754 48.8699 48.9202 49.0564 49.1758 49.3687 49.4208 49.6078 49.9020 49.9883 50.0929 50.3265 50.5018 50.6196 50.7745 50.9549 50.9992 51.3459 51.6609 51.8306 51.9559 52.0284 52.3207 52.5458 52.8920 53.2064 53.4621 53.8589 54.2593 54.5135 54.7828 54.8149 54.9198 55.1969 55.2331 55.4806 55.7558 56.2517 56.4285 56.5581 56.7562 56.9486 57.0223 57.3185 57.4101 57.4663 57.7862 57.8375 57.9588 58.0030 58.0834 58.3617 58.7247 58.8522 59.0189 59.1055 59.2913 59.8265 59.9869 60.0212 60.1689 60.2667 60.5488 60.7447 60.8508 60.9531 61.1445 61.5280 61.8052 62.1554 62.3510 62.5364 62.6411 62.7060 63.0334 63.3434 63.5539 63.8543 64.1464 64.2459 64.5046 64.8289 65.0645 65.1962 65.4563 65.7122 65.8974 65.9566 66.2815 66.6852 66.8461 66.9135 67.2237 67.5355 67.7734 67.8591 68.1573 68.3678 68.4661 68.5244 68.6418 69.0541 69.2408 69.3073 69.6518 69.7771 69.9989 70.3255 70.4509 70.8396 71.0113 71.0162 71.1162 71.3301 71.4758 71.7702 72.1109 72.2373 72.3570 72.9248 73.1714 73.2893 73.3312 73.5294 73.8957 73.9604 74.4535 74.4739 74.8415 74.9811 75.0952 75.6383 75.7958 75.9153 75.9636 76.1442 76.2391 76.4033 76.5774 76.6700 76.7539 76.8954 77.2696 77.3392 77.3996 77.5560 77.6191 77.7495 78.0211 78.2961 78.4049 78.4589 78.7206 78.8622 79.0306 79.2093 79.2526 79.3231 79.3608 79.4837 79.5710 79.6307 79.7499 79.9643 80.0901 80.1769 80.3470 80.4035 80.6719 80.8454 80.9927 81.0425 81.2193 81.4005 81.4429 81.6383 81.8010 82.0859 82.2442 82.5088 82.6282 82.6927 82.8811 82.9140 83.2218 83.2942 83.3856 83.7208 83.8532 83.8808 83.9221 84.1268 84.3535 84.4140 84.4565 84.5078 84.7688 84.9345 85.0123 85.0984 85.1473 85.2567 85.3210 85.3911 85.4932 85.5811 85.6565 85.7631 85.8949 86.0769 86.1313 86.2712 86.3730 86.4317 86.5971 86.7044 86.7207 86.9034 87.0536 87.1239 87.1775 87.4591 87.5383 87.6705 87.8442 88.0477 88.1716 88.2462 88.3013 88.5648 88.6298 88.6961 88.7654 88.9431 89.0543 89.0815 89.3635 89.3907 89.6317 89.6796 89.9156 89.9458 90.1512 90.2924 90.4973 90.5526 90.7957 90.9713 91.1276 91.1666 91.3309 91.5340 91.6620 91.6922 91.7206 91.8437 92.0415 92.1775 92.2084 92.4413 92.5129 92.5708 92.6513 92.8269 92.9176 93.0175 93.2228 93.2901 93.3544 93.4301 93.6383 93.7403 93.8707 93.9912 94.0543 94.1821 94.2242 94.5151 94.5921 94.7317 94.8221 94.9435 95.1928 95.2628 95.3848 95.3914 95.5860 95.7894 95.9526 96.1178 96.2242 96.3868 96.4376 96.5801 96.6020 96.7733 96.9680 97.0053 97.2029 97.3198 97.3888 97.4959 97.6004 97.7222 97.8428 98.0209 98.1615 98.2441 98.3630 98.4928 98.5722 98.6412 98.8471 98.9219 99.0023 99.1397 99.1959 99.4012 99.6899 99.8428 99.9138 100.0160 100.2776 100.3494 100.4517 100.7698 100.9893 101.3919 101.6462 101.7372 101.8934 102.0558 102.3368 102.3796 102.4801 102.7134 102.8007 103.0425 103.2069 103.2784 103.2837 103.5073 103.7093 103.8062 104.0461 104.1459 104.2731 104.4220 104.5454 104.8217 104.8952 105.0108 105.1026 105.2331 105.3905 105.5133 105.5521 105.6214 105.7015 105.8813 105.9250 106.1204 106.2493 106.3429 106.4782 106.5874 106.8759 106.8976 107.2272 107.2822 107.4310 107.5895 107.6724 107.8531 107.8831 108.1144 108.2347 108.3430 108.5309 108.5946 108.8826 108.9770 109.0256 109.2580 109.4057 109.5866 109.6695 109.7613 109.9363 110.2004 110.2416 110.4140 110.6286 110.9003 111.0488 111.0899 111.2866 111.3205 111.4338 111.5377 111.5627 111.7329 112.0933 112.2660 112.3689 112.5224 112.7886 112.9757 113.1895 113.3395 113.5537 113.6852 113.7740 113.9553 114.1647 114.2726 114.5790 114.6739 114.7215 114.7819 114.9036 115.0109 115.1049 115.2288 115.3099 115.3374 115.5180 115.6445 115.8118 115.9238 116.0890 116.1424 116.3350 116.3968 116.5077 116.6766 116.7180 116.9927 117.1233 117.2047 117.4037 117.5882 117.6880 117.8342 117.8938 118.1586 118.2232 118.2933 118.4457 118.5317 118.7756 118.8026 118.9628 119.1019 119.3635 119.5216 119.8016 119.8653 120.1061 120.4478 120.6936 120.8410 121.0885 121.1964 121.3970 121.7218 121.9087 122.2062 122.2355 122.2914 122.3692 122.4383 122.6168 122.7058 123.1767 123.3216 123.4248 124.0543 124.1416 124.5345 124.8997 125.1389 125.2580 125.6291 125.9198 126.2006 126.3539 126.5439 126.8738 126.9318 127.2405 127.6986 127.8196 128.1595 128.3983 128.4364 128.5059 128.5790 128.7541 129.0285 129.0510 129.2228 129.2686 129.4126 129.4823 129.5670 129.9018 130.0255 130.1116 130.2678 130.4015 130.5031 130.5918 130.6906 130.8891 130.9559 131.1879 131.2782 131.4375 131.6939 131.7920 131.9915 132.2974 132.4110 132.7358 132.8703 133.0347 133.0707 133.1640 133.4609 133.5680 133.6988 133.9782 134.0689 134.1825 134.2767 134.6774 134.8107 134.9565 135.0515 135.2933 135.6302 135.7087 135.8440 136.1885 136.4037 136.6797 137.1784 137.3136 137.5205 137.6672 137.7663 138.2419 138.4643 138.5914 138.6394 138.9806 139.3113 139.7943 140.0934 140.2313 140.3741 140.5841 140.7007 140.9428 141.2239 141.5979 141.9557 142.1114 142.2154 142.4109 142.4888 142.5911 142.8273 143.0169 143.2661 143.3473 143.9285 144.1262 144.2616 144.3596 144.4299 144.6113 144.8613 144.8983 145.0269 145.3247 145.4307 145.6867 145.7467 145.9333 146.0467 146.2937 146.5590 146.6841 146.8348 146.8614 147.0655 147.4154 147.6208 147.7330 148.2639 148.3542 148.4127 148.4351 148.6158 148.6992 148.8625 148.9461 149.0163 149.1945 149.2171 149.4499 149.5418 149.7188 149.8314 150.0444 150.1429 150.3986 150.5277 150.6191 150.7433 151.1796 151.2968 151.4502 151.8889 152.1490 152.2561 152.5070 152.8333 153.0263 153.2687 153.5098 154.1165 154.6959 154.8624 154.9890 155.0980 155.3358 155.5974 155.8138 155.9339 156.2662 156.4016 156.7162 156.8295 157.1743 157.3234 157.6714 157.9016 158.2006 158.3268 158.4571 158.5885 158.8337 159.0176 159.1067 159.4403 159.8539 160.0831 160.3980 160.9956 161.5934 161.8602 161.9873 162.2864 163.1140 163.6745 163.9677 164.6040 165.5140 165.8967 166.1894 167.5028 168.0525 168.5196 168.8873 169.2718 169.9203 170.5512 171.5623 172.0181 172.2379 172.9055 173.4797 175.1699 177.2550 177.3987 178.5154 179.5785 180.5881 181.3772 181.8135 183.1486 185.1478 185.7342 186.3378 186.9135 187.9367 188.2528 188.6540 188.8828 191.2801 191.8379 193.6254 195.7837 196.5247 196.6549 197.8183 200.7145 204.2417 207.6876 208.7832 216.4222 618.9912 622.4615 626.2343 631.3226 632.7985 633.6772 634.2389 634.7063 636.3991 637.4857 638.1282 640.0248 641.1854 646.4811 646.6141 648.2850 648.4448 648.7972 651.8888 659.0126 872.5258 872.9436 882.7463 884.8492 892.6539 900.0096 904.6927 1198.3264 1209.2692 1215.0903</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">-0.339846 -0.217185 -0.528539 -0.153706 -0.407290 0.104959 -0.157284 -0.215368 -0.172306 -0.138607 0.273304 -0.313216 -0.281418 -0.312017 0.539872 0.301381 0.155349 0.301684 0.023725 0.061737 -0.228715 0.074777 -0.224454 -0.108359 -0.175267 -0.241520 -0.172119 -0.148460 -0.142977 -0.121488 0.105604 0.105951 0.100919 0.103270 0.094954 0.103030 0.100770 0.104330 0.105656 0.172795 0.107887 0.120739 0.158595 0.146572 0.162165 0.151595 0.155022 0.160969 0.162318 0.163416 0.126562 0.126246 0.123988</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">8.3398 8.2172 8.5285 7.1537 7.4073 6.8950 7.1573 7.2154 7.1723 7.1386 5.7267 6.3132 6.2814 6.3120 5.4601 5.6986 5.8447 5.6983 5.9763 5.9383 6.2287 5.9252 6.2245 6.1084 6.1753 6.2415 6.1721 6.1485 6.1430 6.1215 0.8944 0.8940 0.8991 0.8967 0.9050 0.8970 0.8992 0.8957 0.8943 0.8272 0.8921 0.8793 0.8414 0.8534 0.8378 0.8484 0.8450 0.8390 0.8377 0.8366 0.8734 0.8738 0.8760</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">-0.3398 -0.2172 -0.5285 -0.1537 -0.4073 0.1050 -0.1573 -0.2154 -0.1723 -0.1386 0.2733 -0.3132 -0.2814 -0.3120 0.5399 0.3014 0.1553 0.3017 0.0237 0.0617 -0.2287 0.0748 -0.2245 -0.1084 -0.1753 -0.2415 -0.1721 -0.1485 -0.1430 -0.1215 0.1056 0.1060 0.1009 0.1033 0.0950 0.1030 0.1008 0.1043 0.1057 0.1728 0.1079 0.1207 0.1586 0.1466 0.1622 0.1516 0.1550 0.1610 0.1623 0.1634 0.1266 0.1262 0.1240</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">2.1118 1.9996 1.9720 3.1809 3.0310 3.4093 2.8793 2.9943 2.8153 2.8548 3.7939 3.9054 3.9128 3.9088 4.2544 4.0348 3.7915 3.7034 3.5332 3.8728 3.9094 4.2610 3.9093 3.9590 3.9436 3.9831 3.9091 3.8901 3.8908 3.8392 1.0026 1.0061 1.0195 1.0073 1.0062 1.0070 1.0197 1.0066 1.0026 1.0361 1.0239 0.9934 1.0247 1.0059 0.9929 1.0107 1.0035 0.9915 0.9904 0.9881 0.9965 1.0071 0.9922</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">2.1118 1.9996 1.9720 3.1809 3.0310 3.4093 2.8793 2.9943 2.8153 2.8548 3.7939 3.9054 3.9128 3.9088 4.2544 4.0348 3.7915 3.7034 3.5332 3.8728 3.9094 4.2610 3.9093 3.9590 3.9436 3.9831 3.9091 3.8901 3.8908 3.8392 1.0026 1.0061 1.0195 1.0073 1.0062 1.0070 1.0197 1.0066 1.0026 1.0361 1.0239 0.9934 1.0247 1.0059 0.9929 1.0107 1.0035 0.9915 0.9904 0.9881 0.9965 1.0071 0.9922</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">0.8363 1.2122 0.9176 0.9320 1.7882 1.2014 1.0645 0.9370 1.4646 1.4475 1.1087 1.3058 0.8813 1.7769 1.2095 1.6628 1.4594 0.1114 0.9593 0.9456 0.9628 0.9802 0.9868 0.9911 0.9898 0.9867 0.9898 0.9896 0.9870 0.9802 1.3718 0.9364 1.3826 0.8873 1.0737 1.3279 1.3500 1.0239 0.9560 1.4504 0.9529 1.4016 0.9841 0.9807 1.4542 0.9871 1.4495 0.9894 1.4028 0.9829 1.4029 0.9825 0.9776 0.9688 0.9759 0.9704</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">-0.025173329</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1385.023540148504</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-31.83185 30.54078 -1.29106 19.02847 -16.99575 2.03272 -20.08200 17.58945 -2.49255</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.46578</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">8.80930</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
