<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="53">1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.210481"
                        y3="2.38086"
                        z3="-1.245382"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.925489"
                        y3="0.501054"
                        z3="1.758394"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.821141"
                        y3="1.992572"
                        z3="-2.989104"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.129737"
                        y3="1.86751"
                        z3="-0.814128"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.166227"
                        y3="1.516698"
                        z3="0.247649"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.236631"
                        y3="-3.562923"
                        z3="1.018877"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.636421"
                        y3="-0.813266"
                        z3="1.64251"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.267257"
                        y3="-3.943911"
                        z3="1.593549"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.423353"
                        y3="-4.872269"
                        z3="1.013326"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.634259"
                        y3="-5.084167"
                        z3="1.354887"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.399452"
                        y3="2.723754"
                        z3="-2.021856"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.158057"
                        y3="3.975567"
                        z3="-2.852687"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.852227"
                        y3="1.544884"
                        z3="-2.870947"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-7.434139"
                        y3="3.011382"
                        z3="-0.943609"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.04708"
                        y3="2.076886"
                        z3="-1.800978"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.778682"
                        y3="1.567884"
                        z3="-0.929478"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.132696"
                        y3="1.252515"
                        z3="0.297551"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.663391"
                        y3="-1.563163"
                        z3="1.541458"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.074748"
                        y3="-1.124763"
                        z3="1.565808"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.735144"
                        y3="1.264498"
                        z3="1.675355"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.111472"
                        y3="1.33017"
                        z3="-2.130694"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.39003"
                        y3="-2.986785"
                        z3="1.386558"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.893184"
                        y3="1.020454"
                        z3="-0.838134"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.242112"
                        y3="1.056603"
                        z3="-2.061308"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.587405"
                        y3="-0.431107"
                        z3="2.659422"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.897003"
                        y3="-1.403125"
                        z3="0.476793"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.912023"
                        y3="-0.021475"
                        z3="2.660262"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.217561"
                        y3="-0.980589"
                        z3="0.476804"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.727184"
                        y3="-0.291172"
                        z3="1.568826"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.048959"
                        y3="-3.001196"
                        z3="0.656583"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.110009"
                        y3="4.316631"
                        z3="-3.260388"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.486686"
                        y3="3.809368"
                        z3="-3.692324"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.75569"
                        y3="4.782636"
                        z3="-2.238813"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.948628"
                        y3="0.641157"
                        z3="-2.267587"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.835493"
                        y3="1.76731"
                        z3="-3.286434"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.18569"
                        y3="1.337793"
                        z3="-3.705054"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.380096"
                        y3="3.286509"
                        z3="-1.408756"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.125031"
                        y3="3.838287"
                        z3="-0.302555"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.612652"
                        y3="2.135971"
                        z3="-0.317537"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.442248"
                        y3="1.991792"
                        z3="0.139429"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.032353"
                        y3="2.280005"
                        z3="1.944464"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.002692"
                        y3="0.92585"
                        z3="2.411773"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.613816"
                        y3="1.353786"
                        z3="-3.082329"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.953955"
                        y3="0.820982"
                        z3="-0.782127"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.79275"
                        y3="0.872224"
                        z3="-2.97427"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.960859"
                        y3="-0.224321"
                        z3="3.517178"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.503715"
                        y3="-1.942716"
                        z3="-0.375596"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.307343"
                        y3="0.510401"
                        z3="3.515501"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.848941"
                        y3="-1.192829"
                        z3="-0.375715"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.759104"
                        y3="0.034376"
                        z3="1.570381"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.082518"
                        y3="-2.209916"
                        z3="-0.075624"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.644744"
                        y3="-3.797646"
                        z3="0.223133"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.554577"
                        y3="-2.605197"
                        z3="1.532123"/>
               </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 a40" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" 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 a20" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 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 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <formula concise="C20H23N7O3">
                  <atomArray count="20 23 7 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2590999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-5.2105,2.3809,-1.2454;1.9255,.5011,1.7584;-3.8211,1.9926,-2.9891;-3.1297,1.8675,-.8141;-1.1662,1.5167,.2476;1.2366,-3.5629,1.0189;1.6364,-.8133,1.6425;3.2673,-3.9439,1.5935;1.4234,-4.8723,1.0133;2.6343,-5.0842,1.3549;-6.3995,2.7238,-2.0219;-6.1581,3.9756,-2.8527;-6.8522,1.5449,-2.8709;-7.4341,3.0114,-.9436;-4.0471,2.0769,-1.801;-1.7787,1.5679,-.9295;.1327,1.2525,.2976;2.6634,-1.5632,1.5415;4.0747,-1.1248,1.5658;.7351,1.2645,1.6754;-1.1115,1.3302,-2.1307;2.39,-2.9868,1.3866;.8932,1.0205,-.8381;.2421,1.0566,-2.0613;4.5874,-.4311,2.6594;4.897,-1.4031,.4768;5.912,-.0215,2.6603;6.2176,-.9806,.4768;6.7272,-.2912,1.5688;-.049,-3.0012,.6566;-7.11,4.3166,-3.2604;-5.4867,3.8094,-3.6923;-5.7557,4.7826,-2.2388;-6.9486,.6412,-2.2676;-7.8355,1.7673,-3.2864;-6.1857,1.3378,-3.7051;-8.3801,3.2865,-1.4088;-7.125,3.8383,-.3026;-7.6127,2.136,-.3175;-3.4422,1.9918,.1394;1.0324,2.28,1.9445;.0027,.9258,2.4118;-1.6138,1.3538,-3.0823;1.954,.821,-.7821;.7927,.8722,-2.9743;3.9609,-.2243,3.5172;4.5037,-1.9427,-.3756;6.3073,.5104,3.5155;6.8489,-1.1928,-.3757;7.7591,.0344,1.5704;.0825,-2.2099,-.0756;-.6447,-3.7976,.2231;-.5546,-2.6052,1.5321;</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">2756.0254973231 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">8.002e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.549 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.273 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.829 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.21048103"
                                 y3="2.38085982"
                                 z3="-1.24538183">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.92548944"
                                 y3="0.5010541"
                                 z3="1.75839392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.82114075"
                                 y3="1.99257155"
                                 z3="-2.98910414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.12973665"
                                 y3="1.86751003"
                                 z3="-0.81412756">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.16622721"
                                 y3="1.5166977"
                                 z3="0.24764906">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.23663109"
                                 y3="-3.56292306"
                                 z3="1.01887745">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.6364212"
                                 y3="-0.81326599"
                                 z3="1.64250978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.26725677"
                                 y3="-3.94391081"
                                 z3="1.59354944">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.42335311"
                                 y3="-4.8722693"
                                 z3="1.01332632">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.63425921"
                                 y3="-5.08416653"
                                 z3="1.35488702">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.39945166"
                                 y3="2.72375424"
                                 z3="-2.02185614">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.15805743"
                                 y3="3.97556744"
                                 z3="-2.85268714">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.85222667"
                                 y3="1.54488421"
                                 z3="-2.87094679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.4341394"
                                 y3="3.01138151"
                                 z3="-0.94360921">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.04707982"
                                 y3="2.07688634"
                                 z3="-1.80097847">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.77868152"
                                 y3="1.56788419"
                                 z3="-0.92947777">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.13269627"
                                 y3="1.25251511"
                                 z3="0.29755134">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.6633914"
                                 y3="-1.56316296"
                                 z3="1.54145826">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.07474784"
                                 y3="-1.12476281"
                                 z3="1.56580818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.73514401"
                                 y3="1.26449757"
                                 z3="1.67535492">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.11147159"
                                 y3="1.3301702"
                                 z3="-2.13069388">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.39002969"
                                 y3="-2.98678546"
                                 z3="1.3865577">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.893184"
                                 y3="1.02045408"
                                 z3="-0.83813435">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.24211196"
                                 y3="1.05660341"
                                 z3="-2.0613078">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.58740483"
                                 y3="-0.43110734"
                                 z3="2.65942202">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.89700291"
                                 y3="-1.40312522"
                                 z3="0.47679255">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.91202274"
                                 y3="-0.0214754"
                                 z3="2.6602619">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.21756115"
                                 y3="-0.98058879"
                                 z3="0.4768039">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.72718383"
                                 y3="-0.29117223"
                                 z3="1.56882629">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.04895901"
                                 y3="-3.00119561"
                                 z3="0.65658304">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.1100086"
                                 y3="4.31663076"
                                 z3="-3.26038809">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.48668578"
                                 y3="3.80936762"
                                 z3="-3.69232436">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.75568979"
                                 y3="4.78263621"
                                 z3="-2.23881293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.94862793"
                                 y3="0.64115672"
                                 z3="-2.26758731">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.83549267"
                                 y3="1.76730955"
                                 z3="-3.28643421">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.1856901"
                                 y3="1.33779275"
                                 z3="-3.70505367">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.3800964"
                                 y3="3.28650868"
                                 z3="-1.40875642">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.12503062"
                                 y3="3.83828657"
                                 z3="-0.30255486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.6126519"
                                 y3="2.13597103"
                                 z3="-0.31753679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.44224805"
                                 y3="1.99179223"
                                 z3="0.13942934">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.03235264"
                                 y3="2.28000476"
                                 z3="1.94446364">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.00269242"
                                 y3="0.92585045"
                                 z3="2.41177309">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.6138157"
                                 y3="1.35378596"
                                 z3="-3.08232903">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.95395521"
                                 y3="0.82098203"
                                 z3="-0.78212728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.79275023"
                                 y3="0.87222413"
                                 z3="-2.97427037">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.96085869"
                                 y3="-0.22432057"
                                 z3="3.51717829">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.50371515"
                                 y3="-1.942716"
                                 z3="-0.37559565">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.30734257"
                                 y3="0.51040139"
                                 z3="3.51550086">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.84894107"
                                 y3="-1.1928289"
                                 z3="-0.37571484">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.7591041"
                                 y3="0.03437555"
                                 z3="1.57038078">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.0825178"
                                 y3="-2.20991553"
                                 z3="-0.07562444">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.64474409"
                                 y3="-3.79764583"
                                 z3="0.22313322">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.55457686"
                                 y3="-2.60519725"
                                 z3="1.53212288">
                              <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 a40" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" 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 a20" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 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 a29" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C20H23N7O3">
                           <atomArray count="20 23 7 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.2590999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-5.2105,2.3809,-1.2454;1.9255,.5011,1.7584;-3.8211,1.9926,-2.9891;-3.1297,1.8675,-.8141;-1.1662,1.5167,.2476;1.2366,-3.5629,1.0189;1.6364,-.8133,1.6425;3.2673,-3.9439,1.5935;1.4234,-4.8723,1.0133;2.6343,-5.0842,1.3549;-6.3995,2.7238,-2.0219;-6.1581,3.9756,-2.8527;-6.8522,1.5449,-2.8709;-7.4341,3.0114,-.9436;-4.0471,2.0769,-1.801;-1.7787,1.5679,-.9295;.1327,1.2525,.2976;2.6634,-1.5632,1.5415;4.0747,-1.1248,1.5658;.7351,1.2645,1.6754;-1.1115,1.3302,-2.1307;2.39,-2.9868,1.3866;.8932,1.0205,-.8381;.2421,1.0566,-2.0613;4.5874,-.4311,2.6594;4.897,-1.4031,.4768;5.912,-.0215,2.6603;6.2176,-.9806,.4768;6.7272,-.2912,1.5688;-.049,-3.0012,.6566;-7.11,4.3166,-3.2604;-5.4867,3.8094,-3.6923;-5.7557,4.7826,-2.2388;-6.9486,.6412,-2.2676;-7.8355,1.7673,-3.2864;-6.1857,1.3378,-3.7051;-8.3801,3.2865,-1.4088;-7.125,3.8383,-.3026;-7.6127,2.136,-.3175;-3.4422,1.9918,.1394;1.0324,2.28,1.9445;.0027,.9259,2.4118;-1.6138,1.3538,-3.0823;1.954,.821,-.7821;.7928,.8722,-2.9743;3.9609,-.2243,3.5172;4.5037,-1.9427,-.3756;6.3073,.5104,3.5155;6.8489,-1.1928,-.3757;7.7591,.0344,1.5704;.0825,-2.2099,-.0756;-.6447,-3.7976,.2231;-.5546,-2.6052,1.5321;</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>
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                        id="a1"
                        x3="-5.210481"
                        y3="2.38086"
                        z3="-1.245382"/>
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                        x3="1.925489"
                        y3="0.501054"
                        z3="1.758394"/>
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                        x3="-3.821141"
                        y3="1.992572"
                        z3="-2.989104"/>
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                        x3="-3.129737"
                        y3="1.86751"
                        z3="-0.814128"/>
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                        id="a5"
                        x3="-1.166227"
                        y3="1.516698"
                        z3="0.247649"/>
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                        id="a6"
                        x3="1.236631"
                        y3="-3.562923"
                        z3="1.018877"/>
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                        id="a7"
                        x3="1.636421"
                        y3="-0.813266"
                        z3="1.64251"/>
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                        id="a8"
                        x3="3.267257"
                        y3="-3.943911"
                        z3="1.593549"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.423353"
                        y3="-4.872269"
                        z3="1.013326"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.634259"
                        y3="-5.084167"
                        z3="1.354887"/>
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                        id="a11"
                        x3="-6.399452"
                        y3="2.723754"
                        z3="-2.021856"/>
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                        id="a12"
                        x3="-6.158057"
                        y3="3.975567"
                        z3="-2.852687"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.852227"
                        y3="1.544884"
                        z3="-2.870947"/>
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                        id="a14"
                        x3="-7.434139"
                        y3="3.011382"
                        z3="-0.943609"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.04708"
                        y3="2.076886"
                        z3="-1.800978"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.778682"
                        y3="1.567884"
                        z3="-0.929478"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.132696"
                        y3="1.252515"
                        z3="0.297551"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.663391"
                        y3="-1.563163"
                        z3="1.541458"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.074748"
                        y3="-1.124763"
                        z3="1.565808"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.735144"
                        y3="1.264498"
                        z3="1.675355"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.111472"
                        y3="1.33017"
                        z3="-2.130694"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.39003"
                        y3="-2.986785"
                        z3="1.386558"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.893184"
                        y3="1.020454"
                        z3="-0.838134"/>
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                        id="a24"
                        x3="0.242112"
                        y3="1.056603"
                        z3="-2.061308"/>
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                        id="a25"
                        x3="4.587405"
                        y3="-0.431107"
                        z3="2.659422"/>
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                        id="a26"
                        x3="4.897003"
                        y3="-1.403125"
                        z3="0.476793"/>
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                        id="a27"
                        x3="5.912023"
                        y3="-0.021475"
                        z3="2.660262"/>
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                        id="a28"
                        x3="6.217561"
                        y3="-0.980589"
                        z3="0.476804"/>
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                        id="a29"
                        x3="6.727184"
                        y3="-0.291172"
                        z3="1.568826"/>
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                        id="a30"
                        x3="-0.048959"
                        y3="-3.001196"
                        z3="0.656583"/>
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                        id="a31"
                        x3="-7.110009"
                        y3="4.316631"
                        z3="-3.260388"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.486686"
                        y3="3.809368"
                        z3="-3.692324"/>
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                        id="a33"
                        x3="-5.75569"
                        y3="4.782636"
                        z3="-2.238813"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.948628"
                        y3="0.641157"
                        z3="-2.267587"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.835493"
                        y3="1.76731"
                        z3="-3.286434"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.18569"
                        y3="1.337793"
                        z3="-3.705054"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.380096"
                        y3="3.286509"
                        z3="-1.408756"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.125031"
                        y3="3.838287"
                        z3="-0.302555"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.612652"
                        y3="2.135971"
                        z3="-0.317537"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.442248"
                        y3="1.991792"
                        z3="0.139429"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.032353"
                        y3="2.280005"
                        z3="1.944464"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.002692"
                        y3="0.92585"
                        z3="2.411773"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.613816"
                        y3="1.353786"
                        z3="-3.082329"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.953955"
                        y3="0.820982"
                        z3="-0.782127"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.79275"
                        y3="0.872224"
                        z3="-2.97427"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.960859"
                        y3="-0.224321"
                        z3="3.517178"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.503715"
                        y3="-1.942716"
                        z3="-0.375596"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.307343"
                        y3="0.510401"
                        z3="3.515501"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.848941"
                        y3="-1.192829"
                        z3="-0.375715"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.759104"
                        y3="0.034376"
                        z3="1.570381"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.082518"
                        y3="-2.209916"
                        z3="-0.075624"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.644744"
                        y3="-3.797646"
                        z3="0.223133"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.554577"
                        y3="-2.605197"
                        z3="1.532123"/>
               </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 a40" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" 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 a20" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 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 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <formula concise="C20H23N7O3">
                  <atomArray count="20 23 7 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2590999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-5.2105,2.3809,-1.2454;1.9255,.5011,1.7584;-3.8211,1.9926,-2.9891;-3.1297,1.8675,-.8141;-1.1662,1.5167,.2476;1.2366,-3.5629,1.0189;1.6364,-.8133,1.6425;3.2673,-3.9439,1.5935;1.4234,-4.8723,1.0133;2.6343,-5.0842,1.3549;-6.3995,2.7238,-2.0219;-6.1581,3.9756,-2.8527;-6.8522,1.5449,-2.8709;-7.4341,3.0114,-.9436;-4.0471,2.0769,-1.801;-1.7787,1.5679,-.9295;.1327,1.2525,.2976;2.6634,-1.5632,1.5415;4.0747,-1.1248,1.5658;.7351,1.2645,1.6754;-1.1115,1.3302,-2.1307;2.39,-2.9868,1.3866;.8932,1.0205,-.8381;.2421,1.0566,-2.0613;4.5874,-.4311,2.6594;4.897,-1.4031,.4768;5.912,-.0215,2.6603;6.2176,-.9806,.4768;6.7272,-.2912,1.5688;-.049,-3.0012,.6566;-7.11,4.3166,-3.2604;-5.4867,3.8094,-3.6923;-5.7557,4.7826,-2.2388;-6.9486,.6412,-2.2676;-7.8355,1.7673,-3.2864;-6.1857,1.3378,-3.7051;-8.3801,3.2865,-1.4088;-7.125,3.8383,-.3026;-7.6127,2.136,-.3175;-3.4422,1.9918,.1394;1.0324,2.28,1.9445;.0027,.9258,2.4118;-1.6138,1.3538,-3.0823;1.954,.821,-.7821;.7927,.8722,-2.9743;3.9609,-.2243,3.5172;4.5037,-1.9427,-.3756;6.3073,.5104,3.5155;6.8489,-1.1928,-.3757;7.7591,.0344,1.5704;.0825,-2.2099,-.0756;-.6447,-3.7976,.2231;-.5546,-2.6052,1.5321;</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">3085</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2775.5986</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1577.2849</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">-1384.99846947</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2756.02549732</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4141.02396679</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7361.23852172</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3220.21455493</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04708438</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2764.21982374</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1379.22135428</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00418868</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">107.999951184056</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">107.999951184056</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">215.999902368112</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-132.284839223317</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 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                  </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">-0.341596 -0.217289 -0.527847 -0.152973 -0.402465 0.104222 -0.156702 -0.215758 -0.172319 -0.138057 0.273776 -0.312565 -0.313485 -0.282127 0.540020 0.302635 0.148151 0.300749 0.022835 0.067566 -0.228892 0.076473 -0.224434 -0.108969 -0.177291 -0.241139 -0.169923 -0.149352 -0.142725 -0.122935 0.105212 0.101132 0.105636 0.104520 0.105617 0.101635 0.095465 0.103702 0.103268 0.172864 0.119361 0.105723 0.158799 0.145642 0.162278 0.151439 0.155779 0.161152 0.162019 0.162886 0.124324 0.127813 0.126149</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">8.3416 8.2173 8.5278 7.1530 7.4025 6.8958 7.1567 7.2158 7.1723 7.1381 5.7262 6.3126 6.3135 6.2821 5.4600 5.6974 5.8518 5.6993 5.9772 5.9324 6.2289 5.9235 6.2244 6.1090 6.1773 6.2411 6.1699 6.1494 6.1427 6.1229 0.8948 0.8989 0.8944 0.8955 0.8944 0.8984 0.9045 0.8963 0.8967 0.8271 0.8806 0.8943 0.8412 0.8544 0.8377 0.8486 0.8442 0.8388 0.8380 0.8371 0.8757 0.8722 0.8739</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">-0.3416 -0.2173 -0.5278 -0.1530 -0.4025 0.1042 -0.1567 -0.2158 -0.1723 -0.1381 0.2738 -0.3126 -0.3135 -0.2821 0.5400 0.3026 0.1482 0.3007 0.0228 0.0676 -0.2289 0.0765 -0.2244 -0.1090 -0.1773 -0.2411 -0.1699 -0.1494 -0.1427 -0.1229 0.1052 0.1011 0.1056 0.1045 0.1056 0.1016 0.0955 0.1037 0.1033 0.1729 0.1194 0.1057 0.1588 0.1456 0.1623 0.1514 0.1558 0.1612 0.1620 0.1629 0.1243 0.1278 0.1261</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">2.1117 1.9993 1.9724 3.1824 3.0305 3.4076 2.8810 2.9942 2.8143 2.8542 3.7930 3.9068 3.9065 3.9126 4.2536 4.0342 3.8037 3.7059 3.5316 3.8639 3.9071 4.2592 3.9053 3.9556 3.9435 3.9854 3.9079 3.8897 3.8905 3.8384 1.0027 1.0198 1.0063 1.0063 1.0028 1.0201 1.0062 1.0070 1.0072 1.0359 0.9932 1.0253 1.0252 1.0071 0.9928 1.0110 1.0029 0.9915 0.9906 0.9884 0.9922 1.0067 0.9967</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">2.1117 1.9993 1.9724 3.1824 3.0305 3.4076 2.8810 2.9942 2.8143 2.8542 3.7930 3.9068 3.9065 3.9126 4.2536 4.0342 3.8037 3.7059 3.5316 3.8639 3.9071 4.2592 3.9053 3.9556 3.9435 3.9854 3.9079 3.8897 3.8905 3.8384 1.0027 1.0198 1.0063 1.0063 1.0028 1.0201 1.0062 1.0070 1.0072 1.0359 0.9932 1.0253 1.0252 1.0071 0.9928 1.0110 1.0029 0.9915 0.9906 0.9884 0.9922 1.0067 0.9967</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">0.8352 1.2123 0.9179 0.9290 1.7872 1.2020 1.0644 0.9371 1.4628 1.4526 1.1079 1.3056 0.8814 1.7795 1.2091 1.6632 1.4592 0.1115 0.9605 0.9612 0.9462 0.9804 0.9902 0.9870 0.9872 0.9803 0.9900 0.9864 0.9893 0.9898 1.3728 0.9382 1.3820 0.8861 1.0719 1.3253 1.3523 0.9566 1.0223 1.4481 0.9531 1.4010 0.9853 0.9807 1.4547 0.9872 1.4504 0.9878 1.4026 0.9826 1.4019 0.9831 0.9781 0.9697 0.9759 0.9691</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">-0.025252034</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1385.023721501596</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-33.38565 31.57395 -1.81170 21.28231 -18.30252 2.97979 -13.21310 12.98121 -0.23190</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.49502</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">8.88365</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
