<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="53">1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-6.254939"
                        y3="0.739225"
                        z3="0.518095"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.654689"
                        y3="0.207601"
                        z3="-0.127398"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.674957"
                        y3="-1.443196"
                        z3="0.692515"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.14373"
                        y3="0.208477"
                        z3="0.301475"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.895827"
                        y3="0.327127"
                        z3="0.149218"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.557636"
                        y3="-1.674859"
                        z3="-1.250408"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.658276"
                        y3="1.110962"
                        z3="-0.136792"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.587944"
                        y3="-1.63744"
                        z3="0.625894"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.890719"
                        y3="-2.921973"
                        z3="-0.949016"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.501228"
                        y3="-2.884703"
                        z3="0.167602"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-7.671237"
                        y3="0.56742"
                        z3="0.782519"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-8.325085"
                        y3="-0.301272"
                        z3="-0.285713"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.897097"
                        y3="0.010408"
                        z3="2.183775"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-8.209512"
                        y3="1.990717"
                        z3="0.697051"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.402493"
                        y3="-0.282361"
                        z3="0.524378"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.937853"
                        y3="-0.476842"
                        z3="0.28926"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.672044"
                        y3="-0.182876"
                        z3="0.139527"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.816409"
                        y3="0.579791"
                        z3="-0.199713"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.992067"
                        y3="1.468311"
                        z3="-0.215876"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.406022"
                        y3="0.854137"
                        z3="0.005287"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.808158"
                        y3="-1.86305"
                        z3="0.409966"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.989873"
                        y3="-0.882744"
                        z3="-0.260997"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.425054"
                        y3="-1.539903"
                        z3="0.264237"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.527119"
                        y3="-2.375592"
                        z3="0.395481"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.283038"
                        y3="0.96003"
                        z3="-0.085057"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.821547"
                        y3="2.847981"
                        z3="-0.362434"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.377388"
                        y3="1.812669"
                        z3="-0.099818"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.915236"
                        y3="3.691744"
                        z3="-0.376619"/>
                  <atom elementType="C"
                        id="a29"
                        x3="7.199946"
                        y3="3.177558"
                        z3="-0.246416"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.83357"
                        y3="-1.367366"
                        z3="-2.459197"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.998207"
                        y3="-1.337117"
                        z3="-0.235814"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-8.114729"
                        y3="0.083715"
                        z3="-1.284931"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-9.407191"
                        y3="-0.284686"
                        z3="-0.149392"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-8.961675"
                        y3="0.04722"
                        z3="2.418382"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.570805"
                        y3="-1.022383"
                        z3="2.279554"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.376687"
                        y3="0.611788"
                        z3="2.931081"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-9.283071"
                        y3="1.994558"
                        z3="0.884229"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.040127"
                        y3="2.421223"
                        z3="-0.2909"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.738838"
                        y3="2.63877"
                        z3="1.437612"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.040215"
                        y3="1.206533"
                        z3="0.198943"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.200849"
                        y3="1.48707"
                        z3="-0.864342"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.404548"
                        y3="1.499971"
                        z3="0.889133"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.66776"
                        y3="-2.503126"
                        z3="0.515603"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.577989"
                        y3="-1.939294"
                        z3="0.27495"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.382957"
                        y3="-3.44367"
                        z3="0.493065"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.444194"
                        y3="-0.09921"
                        z3="0.056998"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.825344"
                        y3="3.255278"
                        z3="-0.466402"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.372088"
                        y3="1.401537"
                        z3="0.009832"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.766286"
                        y3="4.757268"
                        z3="-0.490988"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.055321"
                        y3="3.840116"
                        z3="-0.257764"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.013051"
                        y3="-0.332294"
                        z3="-2.737094"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.190844"
                        y3="-2.016451"
                        z3="-3.253328"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.765913"
                        y3="-1.519394"
                        z3="-2.316096"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a20" 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 a24" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
               </bondArray>
               <formula concise="C20H23N7O3">
                  <atomArray count="20 23 7 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2590999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-6.2549,.7392,.5181;1.6547,.2076,-.1274;-5.675,-1.4432,.6925;-4.1437,.2085,.3015;-1.8958,.3271,.1492;3.5576,-1.6749,-1.2504;2.6583,1.111,-.1368;4.5879,-1.6374,.6259;3.8907,-2.922,-.949;4.5012,-2.8847,.1676;-7.6712,.5674,.7825;-8.3251,-.3013,-.2857;-7.8971,.0104,2.1838;-8.2095,1.9907,.6971;-5.4025,-.2824,.5244;-2.9379,-.4768,.2893;-.672,-.1829,.1395;3.8164,.5798,-.1997;4.9921,1.4683,-.2159;.406,.8541,.0053;-2.8082,-1.8631,.41;3.9899,-.8827,-.261;-.4251,-1.5399,.2642;-1.5271,-2.3756,.3955;6.283,.96,-.0851;4.8215,2.848,-.3624;7.3774,1.8127,-.0998;5.9152,3.6917,-.3766;7.1999,3.1776,-.2464;2.8336,-1.3674,-2.4592;-7.9982,-1.3371,-.2358;-8.1147,.0837,-1.2849;-9.4072,-.2847,-.1494;-8.9617,.0472,2.4184;-7.5708,-1.0224,2.2796;-7.3767,.6118,2.9311;-9.2831,1.9946,.8842;-8.0401,2.4212,-.2909;-7.7388,2.6388,1.4376;-4.0402,1.2065,.1989;.2008,1.4871,-.8643;.4045,1.5,.8891;-3.6678,-2.5031,.5156;.578,-1.9393,.275;-1.383,-3.4437,.4931;6.4442,-.0992,.057;3.8253,3.2553,-.4664;8.3721,1.4015,.0098;5.7663,4.7573,-.491;8.0553,3.8401,-.2578;3.0131,-.3323,-2.7371;3.1908,-2.0165,-3.2533;1.7659,-1.5194,-2.3161;</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">2702.6463392582 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.965e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.547 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.274 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.828 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.25493946"
                                 y3="0.73922514"
                                 z3="0.51809517">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.65468885"
                                 y3="0.20760145"
                                 z3="-0.12739843">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.67495701"
                                 y3="-1.44319603"
                                 z3="0.69251476">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.14372966"
                                 y3="0.20847736"
                                 z3="0.30147469">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.89582715"
                                 y3="0.32712672"
                                 z3="0.1492176">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.55763589"
                                 y3="-1.67485889"
                                 z3="-1.25040789">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.65827618"
                                 y3="1.11096158"
                                 z3="-0.13679189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.58794366"
                                 y3="-1.63743958"
                                 z3="0.62589428">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.89071887"
                                 y3="-2.92197254"
                                 z3="-0.94901622">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.50122843"
                                 y3="-2.88470272"
                                 z3="0.16760242">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-7.67123655"
                                 y3="0.56742022"
                                 z3="0.78251864">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-8.32508511"
                                 y3="-0.30127152"
                                 z3="-0.28571321">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.89709719"
                                 y3="0.01040842"
                                 z3="2.18377523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-8.20951151"
                                 y3="1.99071728"
                                 z3="0.6970507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.40249311"
                                 y3="-0.28236124"
                                 z3="0.52437826">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.93785317"
                                 y3="-0.47684227"
                                 z3="0.28926032">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.67204417"
                                 y3="-0.18287633"
                                 z3="0.13952681">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.8164088"
                                 y3="0.57979074"
                                 z3="-0.1997133">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.99206656"
                                 y3="1.46831081"
                                 z3="-0.21587576">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.40602224"
                                 y3="0.85413651"
                                 z3="0.0052867">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.80815787"
                                 y3="-1.86305028"
                                 z3="0.40996572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.98987275"
                                 y3="-0.88274434"
                                 z3="-0.26099726">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.42505429"
                                 y3="-1.53990252"
                                 z3="0.26423713">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.52711882"
                                 y3="-2.37559212"
                                 z3="0.39548071">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.28303807"
                                 y3="0.96002976"
                                 z3="-0.08505738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.82154664"
                                 y3="2.84798079"
                                 z3="-0.36243384">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.3773884"
                                 y3="1.81266854"
                                 z3="-0.09981769">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.91523568"
                                 y3="3.69174362"
                                 z3="-0.37661884">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.19994648"
                                 y3="3.17755788"
                                 z3="-0.24641585">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.83356976"
                                 y3="-1.36736586"
                                 z3="-2.45919684">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.99820745"
                                 y3="-1.33711675"
                                 z3="-0.23581371">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-8.11472889"
                                 y3="0.08371474"
                                 z3="-1.28493071">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-9.40719093"
                                 y3="-0.28468606"
                                 z3="-0.14939222">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.96167527"
                                 y3="0.04721998"
                                 z3="2.41838213">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.57080459"
                                 y3="-1.02238296"
                                 z3="2.27955397">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.37668686"
                                 y3="0.61178759"
                                 z3="2.93108057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-9.28307059"
                                 y3="1.99455841"
                                 z3="0.88422883">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.04012673"
                                 y3="2.42122284"
                                 z3="-0.29089969">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.73883776"
                                 y3="2.63877031"
                                 z3="1.43761212">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.04021486"
                                 y3="1.20653338"
                                 z3="0.19894294">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.20084863"
                                 y3="1.48706951"
                                 z3="-0.86434233">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.40454848"
                                 y3="1.49997084"
                                 z3="0.88913281">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.66776028"
                                 y3="-2.50312558"
                                 z3="0.51560265">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.57798882"
                                 y3="-1.93929388"
                                 z3="0.27495004">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.38295693"
                                 y3="-3.44366959"
                                 z3="0.49306544">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.4441944"
                                 y3="-0.09921001"
                                 z3="0.05699835">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.82534382"
                                 y3="3.25527837"
                                 z3="-0.46640184">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.37208796"
                                 y3="1.40153662"
                                 z3="0.00983202">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.76628614"
                                 y3="4.75726844"
                                 z3="-0.49098781">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.05532105"
                                 y3="3.84011647"
                                 z3="-0.25776395">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.0130506"
                                 y3="-0.33229395"
                                 z3="-2.7370945">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.19084366"
                                 y3="-2.01645096"
                                 z3="-3.25332849">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.76591325"
                                 y3="-1.51939444"
                                 z3="-2.31609604">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a20" 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 a24" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                        </bondArray>
                        <formula concise="C20H23N7O3">
                           <atomArray count="20 23 7 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.2590999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-6.2549,.7392,.5181;1.6547,.2076,-.1274;-5.675,-1.4432,.6925;-4.1437,.2085,.3015;-1.8958,.3271,.1492;3.5576,-1.6749,-1.2504;2.6583,1.111,-.1368;4.5879,-1.6374,.6259;3.8907,-2.922,-.949;4.5012,-2.8847,.1676;-7.6712,.5674,.7825;-8.3251,-.3013,-.2857;-7.8971,.0104,2.1838;-8.2095,1.9907,.6971;-5.4025,-.2824,.5244;-2.9379,-.4768,.2893;-.672,-.1829,.1395;3.8164,.5798,-.1997;4.9921,1.4683,-.2159;.406,.8541,.0053;-2.8082,-1.8631,.41;3.9899,-.8827,-.261;-.4251,-1.5399,.2642;-1.5271,-2.3756,.3955;6.283,.96,-.0851;4.8215,2.848,-.3624;7.3774,1.8127,-.0998;5.9152,3.6917,-.3766;7.1999,3.1776,-.2464;2.8336,-1.3674,-2.4592;-7.9982,-1.3371,-.2358;-8.1147,.0837,-1.2849;-9.4072,-.2847,-.1494;-8.9617,.0472,2.4184;-7.5708,-1.0224,2.2796;-7.3767,.6118,2.9311;-9.2831,1.9946,.8842;-8.0401,2.4212,-.2909;-7.7388,2.6388,1.4376;-4.0402,1.2065,.1989;.2008,1.4871,-.8643;.4045,1.5,.8891;-3.6678,-2.5031,.5156;.578,-1.9393,.275;-1.383,-3.4437,.4931;6.4442,-.0992,.057;3.8253,3.2553,-.4664;8.3721,1.4015,.0098;5.7663,4.7573,-.491;8.0553,3.8401,-.2578;3.0131,-.3323,-2.7371;3.1908,-2.0165,-3.2533;1.7659,-1.5194,-2.3161;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
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                        id="a1"
                        x3="-6.254939"
                        y3="0.739225"
                        z3="0.518095"/>
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                        id="a2"
                        x3="1.654689"
                        y3="0.207601"
                        z3="-0.127398"/>
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                        x3="-5.674957"
                        y3="-1.443196"
                        z3="0.692515"/>
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                        x3="-4.14373"
                        y3="0.208477"
                        z3="0.301475"/>
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                        id="a5"
                        x3="-1.895827"
                        y3="0.327127"
                        z3="0.149218"/>
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                        id="a6"
                        x3="3.557636"
                        y3="-1.674859"
                        z3="-1.250408"/>
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                        id="a7"
                        x3="2.658276"
                        y3="1.110962"
                        z3="-0.136792"/>
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                        id="a8"
                        x3="4.587944"
                        y3="-1.63744"
                        z3="0.625894"/>
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                        id="a9"
                        x3="3.890719"
                        y3="-2.921973"
                        z3="-0.949016"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.501228"
                        y3="-2.884703"
                        z3="0.167602"/>
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                        id="a11"
                        x3="-7.671237"
                        y3="0.56742"
                        z3="0.782519"/>
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                        id="a12"
                        x3="-8.325085"
                        y3="-0.301272"
                        z3="-0.285713"/>
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                        id="a13"
                        x3="-7.897097"
                        y3="0.010408"
                        z3="2.183775"/>
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                        id="a14"
                        x3="-8.209512"
                        y3="1.990717"
                        z3="0.697051"/>
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                        id="a15"
                        x3="-5.402493"
                        y3="-0.282361"
                        z3="0.524378"/>
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                        id="a16"
                        x3="-2.937853"
                        y3="-0.476842"
                        z3="0.28926"/>
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                        id="a17"
                        x3="-0.672044"
                        y3="-0.182876"
                        z3="0.139527"/>
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                        id="a18"
                        x3="3.816409"
                        y3="0.579791"
                        z3="-0.199713"/>
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                        id="a19"
                        x3="4.992067"
                        y3="1.468311"
                        z3="-0.215876"/>
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                        id="a20"
                        x3="0.406022"
                        y3="0.854137"
                        z3="0.005287"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.808158"
                        y3="-1.86305"
                        z3="0.409966"/>
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                        id="a22"
                        x3="3.989873"
                        y3="-0.882744"
                        z3="-0.260997"/>
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                        id="a23"
                        x3="-0.425054"
                        y3="-1.539903"
                        z3="0.264237"/>
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                        id="a24"
                        x3="-1.527119"
                        y3="-2.375592"
                        z3="0.395481"/>
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                        id="a25"
                        x3="6.283038"
                        y3="0.96003"
                        z3="-0.085057"/>
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                        id="a26"
                        x3="4.821547"
                        y3="2.847981"
                        z3="-0.362434"/>
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                        id="a27"
                        x3="7.377388"
                        y3="1.812669"
                        z3="-0.099818"/>
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                        id="a28"
                        x3="5.915236"
                        y3="3.691744"
                        z3="-0.376619"/>
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                        id="a29"
                        x3="7.199946"
                        y3="3.177558"
                        z3="-0.246416"/>
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                        id="a30"
                        x3="2.83357"
                        y3="-1.367366"
                        z3="-2.459197"/>
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                        id="a31"
                        x3="-7.998207"
                        y3="-1.337117"
                        z3="-0.235814"/>
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                        id="a32"
                        x3="-8.114729"
                        y3="0.083715"
                        z3="-1.284931"/>
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                        id="a33"
                        x3="-9.407191"
                        y3="-0.284686"
                        z3="-0.149392"/>
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                        id="a34"
                        x3="-8.961675"
                        y3="0.04722"
                        z3="2.418382"/>
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                        id="a35"
                        x3="-7.570805"
                        y3="-1.022383"
                        z3="2.279554"/>
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                        id="a36"
                        x3="-7.376687"
                        y3="0.611788"
                        z3="2.931081"/>
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                        id="a37"
                        x3="-9.283071"
                        y3="1.994558"
                        z3="0.884229"/>
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                        id="a38"
                        x3="-8.040127"
                        y3="2.421223"
                        z3="-0.2909"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.738838"
                        y3="2.63877"
                        z3="1.437612"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.040215"
                        y3="1.206533"
                        z3="0.198943"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.200849"
                        y3="1.48707"
                        z3="-0.864342"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.404548"
                        y3="1.499971"
                        z3="0.889133"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.66776"
                        y3="-2.503126"
                        z3="0.515603"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.577989"
                        y3="-1.939294"
                        z3="0.27495"/>
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                        id="a45"
                        x3="-1.382957"
                        y3="-3.44367"
                        z3="0.493065"/>
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                        id="a46"
                        x3="6.444194"
                        y3="-0.09921"
                        z3="0.056998"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.825344"
                        y3="3.255278"
                        z3="-0.466402"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.372088"
                        y3="1.401537"
                        z3="0.009832"/>
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                        id="a49"
                        x3="5.766286"
                        y3="4.757268"
                        z3="-0.490988"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.055321"
                        y3="3.840116"
                        z3="-0.257764"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.013051"
                        y3="-0.332294"
                        z3="-2.737094"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.190844"
                        y3="-2.016451"
                        z3="-3.253328"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.765913"
                        y3="-1.519394"
                        z3="-2.316096"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
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                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a20" 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 a24" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
               </bondArray>
               <formula concise="C20H23N7O3">
                  <atomArray count="20 23 7 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2590999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-6.2549,.7392,.5181;1.6547,.2076,-.1274;-5.675,-1.4432,.6925;-4.1437,.2085,.3015;-1.8958,.3271,.1492;3.5576,-1.6749,-1.2504;2.6583,1.111,-.1368;4.5879,-1.6374,.6259;3.8907,-2.922,-.949;4.5012,-2.8847,.1676;-7.6712,.5674,.7825;-8.3251,-.3013,-.2857;-7.8971,.0104,2.1838;-8.2095,1.9907,.6971;-5.4025,-.2824,.5244;-2.9379,-.4768,.2893;-.672,-.1829,.1395;3.8164,.5798,-.1997;4.9921,1.4683,-.2159;.406,.8541,.0053;-2.8082,-1.8631,.41;3.9899,-.8827,-.261;-.4251,-1.5399,.2642;-1.5271,-2.3756,.3955;6.283,.96,-.0851;4.8215,2.848,-.3624;7.3774,1.8127,-.0998;5.9152,3.6917,-.3766;7.1999,3.1776,-.2464;2.8336,-1.3674,-2.4592;-7.9982,-1.3371,-.2358;-8.1147,.0837,-1.2849;-9.4072,-.2847,-.1494;-8.9617,.0472,2.4184;-7.5708,-1.0224,2.2796;-7.3767,.6118,2.9311;-9.2831,1.9946,.8842;-8.0401,2.4212,-.2909;-7.7388,2.6388,1.4376;-4.0402,1.2065,.1989;.2008,1.4871,-.8643;.4045,1.5,.8891;-3.6678,-2.5031,.5156;.578,-1.9393,.275;-1.383,-3.4437,.4931;6.4442,-.0992,.057;3.8253,3.2553,-.4664;8.3721,1.4015,.0098;5.7663,4.7573,-.491;8.0553,3.8401,-.2578;3.0131,-.3323,-2.7371;3.1908,-2.0165,-3.2533;1.7659,-1.5194,-2.3161;</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1384.97180861</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2702.64633926</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4087.61814787</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7253.96209143</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3166.34394356</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2764.24133036</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1379.26952175</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00413428</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">107.999945445660</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">107.999945445660</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">215.999890891319</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-132.287288235725</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
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                            size="1252"
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-10.4078 -10.3828 -10.2470 -10.2364 -9.5909 -8.9024 -8.7872 0.0761 1.0532 1.4542 1.4717 1.7432 2.5272 2.8406 2.9348 3.1957 3.5945 3.6206 3.7152 3.8134 4.0409 4.1295 4.2452 4.4327 4.4506 4.4795 4.5296 4.7999 4.8656 4.9110 4.9650 5.1483 5.2238 5.2376 5.3430 5.5366 5.5815 5.6639 5.7596 5.8669 6.0538 6.1835 6.2143 6.2442 6.3160 6.4069 6.5384 6.5605 6.6822 6.8497 6.9714 7.0001 7.1109 7.3853 7.4536 7.5501 7.6682 7.7320 7.8943 7.9541 8.1210 8.1730 8.2780 8.3940 8.4443 8.5709 8.6333 8.8273 8.8878 8.9926 9.0509 9.1885 9.2294 9.2777 9.4950 9.5295 9.5791 9.7503 9.8898 9.9210 9.9425 10.1642 10.1768 10.3447 10.4594 10.6049 10.6944 10.8271 11.0032 11.0942 11.1499 11.2290 11.2445 11.4073 11.4829 11.5268 11.6140 11.7394 11.8339 11.9157 11.9514 11.9963 12.0769 12.1174 12.3654 12.4040 12.4644 12.5567 12.6309 12.7887 12.8076 12.9563 13.0183 13.1250 13.1689 13.3497 13.4287 13.5276 13.5484 13.7039 13.7136 13.7674 13.8211 13.8470 13.9695 14.1422 14.1822 14.2311 14.2704 14.3002 14.4602 14.5751 14.6369 14.6935 14.7607 14.8390 14.8918 14.9464 14.9998 15.1085 15.1618 15.3178 15.3279 15.4469 15.5585 15.6167 15.7406 15.8214 15.8866 15.9629 16.0255 16.0930 16.1943 16.2979 16.4180 16.6313 16.7418 16.7915 16.8408 17.0512 17.3407 17.5443 17.6289 17.7382 17.7910 17.9735 18.0386 18.2252 18.2716 18.3994 18.4933 18.6484 18.8423 18.9498 19.1680 19.2611 19.3994 19.5478 19.6171 19.6949 19.8854 20.0589 20.1169 20.2681 20.4834 20.5020 20.6061 20.6714 20.8119 20.9069 20.9315 21.0694 21.2134 21.2877 21.3731 21.4541 21.4978 21.5709 21.7309 21.9280 22.1081 22.2025 22.2882 22.3967 22.4132 22.6107 22.7858 23.0085 23.0508 23.0971 23.2156 23.3239 23.4262 23.5114 23.6121 23.6300 23.6693 23.8998 23.9579 24.2018 24.3296 24.4820 24.6540 24.8390 24.9788 25.0632 25.0940 25.1835 25.4152 25.5898 25.7605 25.7905 26.1050 26.1759 26.3563 26.6358 26.7979 26.9877 27.0403 27.1571 27.1686 27.4164 27.5303 27.5880 27.7363 27.8257 27.9269 28.0709 28.2425 28.2755 28.4095 28.4439 28.6501 28.6898 28.7993 28.9314 29.0362 29.1693 29.2533 29.6134 29.6704 29.7179 29.9353 29.9993 30.0859 30.3176 30.3665 30.5049 30.5469 30.6612 30.8471 30.9076 31.0699 31.1983 31.3891 31.4226 31.5751 31.7562 31.8492 32.0282 32.1929 32.3688 32.4057 32.5518 32.7239 32.8746 33.0219 33.0664 33.1077 33.1648 33.5059 33.6040 33.6552 33.7497 34.0476 34.1012 34.1084 34.3312 34.4386 34.5753 34.7915 34.8780 35.0931 35.2904 35.4547 35.5686 35.6308 35.8649 35.9320 36.1543 36.4902 36.6460 36.6904 36.9943 37.0868 37.1240 37.1968 37.2492 37.3375 37.6449 37.7728 37.8828 38.0075 38.0438 38.2634 38.3481 38.4123 38.4842 38.6263 38.7718 38.9983 39.0270 39.0987 39.3667 39.5057 39.5534 39.7561 39.8446 39.9727 40.0252 40.0921 40.1752 40.4332 40.5224 40.7183 40.7601 40.8455 41.0284 41.0672 41.4037 41.5872 41.6269 41.6489 41.8883 41.9591 42.1274 42.1546 42.3378 42.4264 42.4589 42.6199 42.7411 42.7555 42.8237 42.9568 43.0639 43.2703 43.2929 43.4052 43.5439 43.7770 43.8338 43.9306 44.0090 44.1279 44.2227 44.4101 44.4391 44.5916 44.7221 44.7728 44.8236 45.1204 45.2515 45.3750 45.4314 45.5171 45.8328 45.9218 45.9696 46.1889 46.2701 46.4064 46.4860 46.5186 46.6268 46.8214 46.8905 47.0398 47.2642 47.4382 47.5759 47.6270 47.7010 47.8666 48.0795 48.3532 48.4876 48.6787 48.7784 48.9109 49.0568 49.2390 49.3482 49.4891 49.6401 49.9543 50.1349 50.3401 50.5194 50.6347 50.6860 51.0014 51.0957 51.3568 51.4992 51.7104 51.8449 51.8740 51.9765 52.1952 52.7764 52.9622 53.2155 53.8973 53.9619 54.4190 54.5140 54.7258 54.9811 55.0990 55.2899 55.4869 55.9478 56.2909 56.4332 56.6825 56.7726 56.7847 57.0061 57.1944 57.5038 57.5611 57.6900 57.7478 57.8700 58.0872 58.2101 58.2845 58.4134 58.7444 59.0377 59.2859 59.3605 59.4878 59.7172 59.7960 59.9055 60.2269 60.4313 60.6840 60.9802 61.3267 61.5048 61.5877 61.8632 62.1932 62.3485 62.4581 62.7151 63.0213 63.3157 63.6363 63.7569 63.9158 64.1948 64.4465 64.5280 64.7624 64.8776 65.1580 65.3225 65.6431 65.8299 65.9646 66.1848 66.6219 66.7372 66.7539 66.9092 67.2111 67.6524 67.8935 67.9789 68.0463 68.2846 68.4776 68.5700 68.7549 68.8815 69.2923 69.3024 69.4664 69.9128 70.0950 70.5224 70.6094 70.7333 70.9031 71.0192 71.1559 71.4156 71.5745 72.1591 72.4110 72.6544 72.7604 72.7974 73.0504 73.3977 73.4905 73.7600 74.0139 74.2943 74.4951 74.6525 74.8138 74.9089 75.1992 75.3330 75.3895 75.9319 75.9847 76.1478 76.2612 76.3060 76.5230 76.7590 77.0068 77.0779 77.1980 77.3015 77.3956 77.5252 77.6610 77.7864 77.8690 78.1432 78.3659 78.5429 78.6760 78.8579 78.9450 78.9737 79.1266 79.2662 79.3060 79.3419 79.6752 79.7915 79.8192 79.9109 80.0479 80.1776 80.3476 80.5919 80.7292 80.8086 80.9651 81.0844 81.1994 81.3249 81.4426 81.7230 81.8304 82.0436 82.1541 82.3291 82.4875 82.5539 82.6088 82.7369 83.0431 83.0699 83.2560 83.4068 83.4657 83.5235 83.7389 83.7855 83.8480 84.1072 84.3151 84.3985 84.4825 84.5129 84.6987 84.8028 84.9394 84.9644 85.0250 85.1343 85.2860 85.3988 85.6105 85.7517 85.8068 85.9848 86.0159 86.0426 86.3034 86.4230 86.4718 86.5942 86.6680 86.7644 86.9746 87.1720 87.3812 87.4805 87.5599 87.6839 87.8782 87.9897 88.0680 88.1454 88.2663 88.3894 88.5774 88.6649 88.7363 88.8024 88.8305 89.0858 89.1139 89.3516 89.4661 89.5146 89.6158 89.7512 89.8970 90.0615 90.2256 90.3985 90.5888 90.7794 90.9878 91.1269 91.2256 91.3195 91.4463 91.5554 91.6440 91.8194 91.9161 91.9837 92.2152 92.2799 92.4102 92.4585 92.4903 92.5959 92.8793 92.9372 93.0100 93.1863 93.3714 93.5364 93.6195 93.7367 93.8769 93.9539 93.9772 94.0396 94.1728 94.2968 94.4738 94.6657 94.8359 94.8666 94.8885 95.0933 95.1285 95.3958 95.5741 95.7234 95.7404 96.0147 96.1752 96.2500 96.4477 96.5420 96.6425 96.8287 97.0455 97.1136 97.3351 97.3670 97.4417 97.5930 97.6916 97.9156 97.9691 98.0654 98.1630 98.2875 98.4238 98.4565 98.6566 98.7504 98.8780 99.0098 99.1593 99.2474 99.4395 99.6376 99.6904 99.7774 99.9792 100.1172 100.2822 100.3236 100.6695 100.7851 100.9345 101.0146 101.3763 101.4346 101.6748 101.8080 102.1811 102.3073 102.3683 102.5218 102.6211 102.7587 102.8389 102.9912 103.2240 103.3500 103.4933 103.6665 103.8298 103.9119 104.1227 104.2317 104.6428 104.7146 104.7254 104.8973 104.9749 105.0797 105.2014 105.2526 105.3842 105.4781 105.6071 105.8099 106.0052 106.0798 106.1831 106.2371 106.4562 106.5182 106.7184 106.9747 107.0572 107.2107 107.3197 107.4940 107.5945 107.7183 107.9170 107.9367 108.2036 108.3200 108.5096 108.6924 108.9533 108.9749 109.0980 109.2030 109.2624 109.5155 109.6078 109.7764 109.9408 110.1168 110.4380 110.4520 110.7026 110.7727 110.8542 110.9692 111.0256 111.2225 111.3613 111.3793 111.5322 111.9142 111.9946 112.1886 112.3540 112.4263 112.9449 113.0407 113.1517 113.2111 113.2564 113.5865 113.6289 113.8112 114.0241 114.0719 114.1381 114.3679 114.4654 114.5963 114.7539 114.8090 115.0130 115.0638 115.3209 115.4270 115.5637 115.6196 115.6870 115.8171 115.9431 116.0702 116.1760 116.2909 116.4368 116.7142 116.7644 116.8500 116.9369 117.0842 117.2571 117.4011 117.4938 117.6162 117.6999 117.8004 117.8779 118.1037 118.2921 118.4033 118.4559 118.9392 118.9777 119.1940 119.3619 119.4684 119.8405 120.0989 120.2803 120.6102 120.7242 120.9737 121.1041 121.4759 121.6232 121.8642 121.9581 122.0535 122.1487 122.3365 122.5390 122.7021 122.7336 122.8384 123.0262 123.1535 123.3903 124.2645 124.6071 124.7526 124.8278 125.1568 125.3585 125.7812 126.0160 126.1739 126.3888 126.4965 126.7192 126.8250 127.1634 127.5902 127.8439 127.8945 128.1606 128.1913 128.4719 128.6404 128.7864 128.9418 128.9673 129.1252 129.2875 129.3448 129.4694 129.6232 129.9065 130.0191 130.2190 130.3979 130.5765 130.6227 130.7441 130.8126 130.8475 131.3490 131.4588 131.4982 131.8962 131.9526 132.0187 132.4206 132.4673 132.5851 132.8557 132.8952 133.1578 133.2987 133.4442 133.5290 133.6802 133.7446 133.9792 134.0346 134.2417 134.4122 134.5455 134.9942 135.1682 135.5330 135.6272 135.7069 135.8170 136.0854 136.1944 136.4621 136.8436 136.9832 137.0670 137.6133 137.6426 138.0726 138.4258 138.5489 138.6061 138.9429 139.0691 139.4246 139.9823 140.0608 140.2118 140.2419 140.8100 140.9233 141.0973 141.3278 141.5995 141.9483 142.0582 142.2714 142.4108 142.5719 142.7143 143.0988 143.3868 143.5438 143.6903 144.1278 144.3216 144.5172 144.6533 144.6944 144.9319 145.1385 145.3996 145.4299 145.5412 145.6531 145.8571 145.9451 145.9780 146.2012 146.2343 146.3929 146.6796 146.8172 146.8725 147.3460 147.4082 147.7057 148.0436 148.1237 148.3902 148.4815 148.5009 148.6049 148.6825 148.7155 148.7793 148.9208 149.0603 149.3141 149.4014 149.4483 149.6304 149.6945 150.3069 150.4964 150.5166 150.5671 150.7069 150.9642 151.2489 151.4086 151.7854 151.8950 152.2606 152.3379 152.6934 153.0883 153.1526 153.4092 153.8089 154.3186 154.5691 154.7627 154.9839 155.1514 155.5056 155.7355 155.9042 155.9448 156.3591 156.5107 156.6771 157.1037 157.4357 157.4692 157.6000 157.7215 157.9715 158.1631 158.2928 158.6220 158.7257 158.9119 159.3394 159.7638 160.0583 160.8097 161.1485 161.5377 161.8563 162.0762 162.2506 163.8459 163.9164 164.1027 164.2360 164.6317 165.0840 165.6625 167.4402 168.0303 168.2998 169.1259 169.2269 169.9497 170.8049 171.4313 171.7983 172.3172 173.1771 173.3523 174.8122 177.4198 177.8980 178.6782 179.7967 180.0046 181.2277 182.1840 183.6203 185.7055 185.9519 186.4378 186.4766 188.1127 188.2708 188.3900 189.2083 191.1513 192.2343 193.5711 196.0541 196.5945 197.0566 198.4216 200.8640 204.3683 207.6523 208.8673 217.1936 622.4644 622.7807 625.7191 632.2327 632.5915 633.3960 634.3575 635.1826 637.3361 637.7333 638.2286 640.2161 640.9394 646.1601 646.2019 647.4724 647.8630 648.3808 651.4978 659.3536 872.6854 873.6453 882.5944 884.3317 892.8483 899.7645 904.6456 1198.8160 1210.3610 1215.0427</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="53">-0.325663 -0.195131 -0.428125 -0.169224 -0.385388 0.085333 -0.131103 -0.190180 -0.143368 -0.077807 0.241252 -0.301665 -0.304043 -0.252482 0.494160 0.272058 0.151151 0.176681 -0.021326 0.016847 -0.188508 0.094382 -0.168203 -0.093372 -0.162619 -0.160631 -0.124068 -0.117534 -0.113975 -0.147787 0.118260 0.093341 0.087813 0.088020 0.118355 0.094879 0.079913 0.095872 0.096186 0.150209 0.093910 0.101426 0.153254 0.142126 0.132008 0.148351 0.128133 0.129441 0.126412 0.128660 0.119504 0.132763 0.111502</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">8.3257 8.1951 8.4281 7.1692 7.3854 6.9147 7.1311 7.1902 7.1434 7.0778 5.7587 6.3017 6.3040 6.2525 5.5058 5.7279 5.8488 5.8233 6.0213 5.9832 6.1885 5.9056 6.1682 6.0934 6.1626 6.1606 6.1241 6.1175 6.1140 6.1478 0.8817 0.9067 0.9122 0.9120 0.8816 0.9051 0.9201 0.9041 0.9038 0.8498 0.9061 0.8986 0.8467 0.8579 0.8680 0.8516 0.8719 0.8706 0.8736 0.8713 0.8805 0.8672 0.8885</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">-0.3257 -0.1951 -0.4281 -0.1692 -0.3854 0.0853 -0.1311 -0.1902 -0.1434 -0.0778 0.2413 -0.3017 -0.3040 -0.2525 0.4942 0.2721 0.1512 0.1767 -0.0213 0.0168 -0.1885 0.0944 -0.1682 -0.0934 -0.1626 -0.1606 -0.1241 -0.1175 -0.1140 -0.1478 0.1183 0.0933 0.0878 0.0880 0.1184 0.0949 0.0799 0.0959 0.0962 0.1502 0.0939 0.1014 0.1533 0.1421 0.1320 0.1484 0.1281 0.1294 0.1264 0.1287 0.1195 0.1328 0.1115</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">2.1068 2.0096 2.0714 3.1686 3.0459 3.3262 2.9402 2.8820 2.7801 2.8461 3.8769 3.9077 3.9082 3.9111 4.2748 4.0908 3.8548 3.7973 3.8390 3.9838 3.9287 4.0664 3.9250 3.9799 3.9771 4.0116 3.9741 3.9558 3.9636 3.8682 1.0195 1.0090 1.0062 1.0062 1.0191 1.0087 1.0102 1.0108 1.0110 1.0532 1.0081 1.0066 1.0285 1.0021 1.0029 1.0261 1.0319 1.0028 1.0026 0.9992 0.9931 1.0056 0.9935</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">2.1068 2.0096 2.0714 3.1686 3.0459 3.3262 2.9402 2.8820 2.7801 2.8461 3.8769 3.9077 3.9082 3.9111 4.2748 4.0908 3.8548 3.7973 3.8390 3.9838 3.9287 4.0664 3.9250 3.9799 3.9771 4.0116 3.9741 3.9558 3.9636 3.8682 1.0195 1.0090 1.0062 1.0062 1.0191 1.0087 1.0102 1.0108 1.0110 1.0532 1.0081 1.0066 1.0285 1.0021 1.0029 1.0261 1.0319 1.0028 1.0026 0.9992 0.9931 1.0056 0.9935</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">0.8681 1.1816 0.9305 0.9601 1.8724 1.1746 1.0611 0.9518 1.4801 1.4032 1.0643 1.2763 0.8938 1.8248 1.1652 1.5811 1.4719 0.1157 0.9682 0.9667 0.9529 0.9876 0.9874 0.9807 0.9806 0.9880 0.9875 0.9878 0.9894 0.9891 1.3843 0.9665 1.4078 1.0044 0.9324 1.4132 1.3809 0.9924 0.9695 1.4608 0.9447 1.3968 0.9724 0.9815 1.4633 0.9303 1.4937 0.9475 1.4438 0.9740 1.4064 0.9770 0.9743 0.9715 0.9771 0.9722</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">-0.024624935</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1384.996433547031</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-39.38303 38.11818 -1.26485 9.89765 -8.11733 1.78032 -0.75888 -0.44772 -1.20660</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.49505</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.34190</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
