<?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="54">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O O N C C C C 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 H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="54">1 1 1 1 2 3 3 3 3 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 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.469084"
                        y3="2.531769"
                        z3="-2.169001"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.734922"
                        y3="-1.728621"
                        z3="1.056164"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.809219"
                        y3="0.300496"
                        z3="1.121482"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.677326"
                        y3="-0.607614"
                        z3="-0.746642"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.899635"
                        y3="-4.81673"
                        z3="1.828248"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.370132"
                        y3="1.247105"
                        z3="-0.258603"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.71661"
                        y3="1.382166"
                        z3="1.182246"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.156228"
                        y3="0.059988"
                        z3="0.674104"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.208664"
                        y3="1.92913"
                        z3="-0.905238"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.587075"
                        y3="1.409249"
                        z3="-2.125297"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.930239"
                        y3="2.272392"
                        z3="2.11232"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.187191"
                        y3="1.340091"
                        z3="1.52693"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.788393"
                        y3="-0.385925"
                        z3="0.971027"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.140393"
                        y3="1.715279"
                        z3="-2.400957"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.093667"
                        y3="0.15165"
                        z3="-2.779679"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.451435"
                        y3="-2.29807"
                        z3="1.298057"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.473163"
                        y3="-2.153627"
                        z3="0.111863"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.717202"
                        y3="-3.70859"
                        z3="1.588969"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.669849"
                        y3="-1.472067"
                        z3="0.269145"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.100138"
                        y3="-2.655321"
                        z3="-1.1293"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.482476"
                        y3="-1.258278"
                        z3="-0.836286"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.932803"
                        y3="-2.455346"
                        z3="-2.219155"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.117308"
                        y3="-1.74674"
                        z3="-2.082963"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.820128"
                        y3="0.500605"
                        z3="0.043863"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.796991"
                        y3="1.418698"
                        z3="0.250988"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.076903"
                        y3="0.70751"
                        z3="0.596684"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.042249"
                        y3="2.541735"
                        z3="1.028443"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.30961"
                        y3="1.841271"
                        z3="1.361023"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.293836"
                        y3="2.759918"
                        z3="1.587283"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.211985"
                        y3="1.104287"
                        z3="-0.928267"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.872698"
                        y3="-0.746769"
                        z3="0.576581"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.585485"
                        y3="2.539686"
                        z3="-0.255582"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.364042"
                        y3="3.274178"
                        z3="2.103001"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.993325"
                        y3="1.898968"
                        z3="3.135961"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.877663"
                        y3="2.372511"
                        z3="1.865592"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.623155"
                        y3="2.338367"
                        z3="1.452844"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.340425"
                        y3="0.984912"
                        z3="2.54774"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.746413"
                        y3="0.684664"
                        z3="0.858017"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.02765"
                        y3="1.877761"
                        z3="-3.467925"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.483894"
                        y3="0.873011"
                        z3="-2.097679"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.200957"
                        y3="2.601289"
                        z3="-1.86432"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.162621"
                        y3="-0.000621"
                        z3="-2.638677"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.572694"
                        y3="-0.717685"
                        z3="-2.375561"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.899487"
                        y3="0.175781"
                        z3="-3.854186"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.007017"
                        y3="-1.862031"
                        z3="2.191718"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.951589"
                        y3="-1.096901"
                        z3="1.245326"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.831902"
                        y3="-3.19393"
                        z3="-1.251197"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.651477"
                        y3="-2.840694"
                        z3="-3.190152"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.758523"
                        y3="-1.575915"
                        z3="-2.938506"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.816625"
                        y3="1.2735"
                        z3="-0.183927"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.866719"
                        y3="-0.012727"
                        z3="0.42343"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.242599"
                        y3="3.25309"
                        z3="1.190962"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.291586"
                        y3="2.000298"
                        z3="1.787684"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.476807"
                        y3="3.639268"
                        z3="2.190604"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <formula concise="C24H25NO4">
                  <atomArray count="24 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.2610999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H25NO4/c1-23(2)19(21-24(3,4)29-21)20(23)22(26)28-18(14-25)15-9-8-12-17(13-15)27-16-10-6-5-7-11-16/h5-13,18-21H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.4691,2.5318,-2.169;-1.7349,-1.7286,1.0562;-.8092,.3005,1.1215;3.6773,-.6076,-.7466;-.8996,-4.8167,1.8282;-3.3701,1.2471,-.2586;-3.7166,1.3822,1.1822;-3.1562,.06,.6741;-2.2087,1.9291,-.9052;-1.5871,1.4092,-2.1253;-2.9302,2.2724,2.1123;-5.1872,1.3401,1.5269;-1.7884,-.3859,.971;-.1404,1.7153,-2.401;-2.0937,.1517,-2.7797;-.4514,-2.2981,1.2981;.4732,-2.1536,.1119;-.7172,-3.7086,1.589;1.6698,-1.4721,.2691;.1001,-2.6553,-1.1293;2.4825,-1.2583,-.8363;.9328,-2.4553,-2.2192;2.1173,-1.7467,-2.083;3.8201,.5006,.0439;2.797,1.4187,.251;5.0769,.7075,.5967;3.0422,2.5417,1.0284;5.3096,1.8413,1.361;4.2938,2.7599,1.5873;-4.212,1.1043,-.9283;-3.8727,-.7468,.5766;-1.5855,2.5397,-.2556;-3.364,3.2742,2.103;-2.9933,1.899,3.136;-1.8777,2.3725,1.8656;-5.6232,2.3384,1.4528;-5.3404,.9849,2.5477;-5.7464,.6847,.858;.0277,1.8778,-3.4679;.4839,.873,-2.0977;.201,2.6013,-1.8643;-3.1626,-.0006,-2.6387;-1.5727,-.7177,-2.3756;-1.8995,.1758,-3.8542;.007,-1.862,2.1917;1.9516,-1.0969,1.2453;-.8319,-3.1939,-1.2512;.6515,-2.8407,-3.1902;2.7585,-1.5759,-2.9385;1.8166,1.2735,-.1839;5.8667,-.0127,.4234;2.2426,3.2531,1.191;6.2916,2.0003,1.7877;4.4768,3.6393,2.1906;</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">1696</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">208</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1249</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2804.3693727038 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">1</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">5.753e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.510 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">0.413 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.940 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="-2.46908387"
                                 y3="2.53176884"
                                 z3="-2.16900076">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.734922"
                                 y3="-1.72862072"
                                 z3="1.05616364">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.80921901"
                                 y3="0.30049613"
                                 z3="1.12148216">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.67732566"
                                 y3="-0.60761422"
                                 z3="-0.74664157">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.89963522"
                                 y3="-4.81673034"
                                 z3="1.82824829">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.37013196"
                                 y3="1.24710534"
                                 z3="-0.25860326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.71660991"
                                 y3="1.38216553"
                                 z3="1.18224556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.15622782"
                                 y3="0.05998786"
                                 z3="0.67410421">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.20866368"
                                 y3="1.92913048"
                                 z3="-0.90523845">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.587075"
                                 y3="1.40924898"
                                 z3="-2.12529729">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.93023854"
                                 y3="2.27239164"
                                 z3="2.1123203">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.18719146"
                                 y3="1.34009064"
                                 z3="1.52693002">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.78839276"
                                 y3="-0.38592514"
                                 z3="0.97102723">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.14039348"
                                 y3="1.71527933"
                                 z3="-2.40095742">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.0936669"
                                 y3="0.15165005"
                                 z3="-2.77967933">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.4514354"
                                 y3="-2.29806976"
                                 z3="1.29805656">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.4731626"
                                 y3="-2.15362726"
                                 z3="0.11186326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.71720218"
                                 y3="-3.70859011"
                                 z3="1.58896923">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.66984944"
                                 y3="-1.47206652"
                                 z3="0.26914512">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.10013768"
                                 y3="-2.65532083"
                                 z3="-1.12930037">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.48247637"
                                 y3="-1.25827751"
                                 z3="-0.83628553">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.93280298"
                                 y3="-2.45534644"
                                 z3="-2.21915491">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.11730773"
                                 y3="-1.74674042"
                                 z3="-2.08296327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.82012812"
                                 y3="0.50060543"
                                 z3="0.04386261">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.79699052"
                                 y3="1.41869783"
                                 z3="0.25098816">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.07690286"
                                 y3="0.70751028"
                                 z3="0.59668409">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.04224936"
                                 y3="2.54173537"
                                 z3="1.02844314">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.30960985"
                                 y3="1.84127124"
                                 z3="1.36102331">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.29383607"
                                 y3="2.75991774"
                                 z3="1.58728254">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.2119845"
                                 y3="1.10428745"
                                 z3="-0.92826737">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.87269757"
                                 y3="-0.74676883"
                                 z3="0.57658128">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.58548521"
                                 y3="2.53968566"
                                 z3="-0.2555821">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.36404163"
                                 y3="3.27417793"
                                 z3="2.10300095">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.99332535"
                                 y3="1.8989684"
                                 z3="3.13596094">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.87766342"
                                 y3="2.37251121"
                                 z3="1.86559199">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.62315535"
                                 y3="2.33836688"
                                 z3="1.45284414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.34042548"
                                 y3="0.98491232"
                                 z3="2.54773999">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.74641322"
                                 y3="0.68466423"
                                 z3="0.85801671">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.02764993"
                                 y3="1.87776113"
                                 z3="-3.46792517">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.4838943"
                                 y3="0.87301059"
                                 z3="-2.09767947">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.20095695"
                                 y3="2.60128883"
                                 z3="-1.8643196">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.16262081"
                                 y3="-0.00062071"
                                 z3="-2.63867699">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.57269383"
                                 y3="-0.71768505"
                                 z3="-2.37556112">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.89948694"
                                 y3="0.17578124"
                                 z3="-3.85418644">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.00701685"
                                 y3="-1.86203084"
                                 z3="2.19171775">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.95158868"
                                 y3="-1.09690086"
                                 z3="1.24532556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.83190249"
                                 y3="-3.19392979"
                                 z3="-1.25119652">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.65147691"
                                 y3="-2.84069445"
                                 z3="-3.19015152">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.7585226"
                                 y3="-1.57591517"
                                 z3="-2.93850623">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.81662484"
                                 y3="1.27350035"
                                 z3="-0.1839274">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.86671933"
                                 y3="-0.01272688"
                                 z3="0.42343035">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.24259862"
                                 y3="3.2530896"
                                 z3="1.19096174">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.29158552"
                                 y3="2.00029849"
                                 z3="1.78768394">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.47680658"
                                 y3="3.63926801"
                                 z3="2.19060432">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                        </bondArray>
                        <formula concise="C24H25NO4">
                           <atomArray count="24 25 1 4" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.2610999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C24H25NO4/c1-23(2)19(21-24(3,4)29-21)20(23)22(26)28-18(14-25)15-9-8-12-17(13-15)27-16-10-6-5-7-11-16/h5-13,18-21H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.4691,2.5318,-2.169;-1.7349,-1.7286,1.0562;-.8092,.3005,1.1215;3.6773,-.6076,-.7466;-.8996,-4.8167,1.8282;-3.3701,1.2471,-.2586;-3.7166,1.3822,1.1822;-3.1562,.06,.6741;-2.2087,1.9291,-.9052;-1.5871,1.4092,-2.1253;-2.9302,2.2724,2.1123;-5.1872,1.3401,1.5269;-1.7884,-.3859,.971;-.1404,1.7153,-2.401;-2.0937,.1517,-2.7797;-.4514,-2.2981,1.2981;.4732,-2.1536,.1119;-.7172,-3.7086,1.589;1.6698,-1.4721,.2691;.1001,-2.6553,-1.1293;2.4825,-1.2583,-.8363;.9328,-2.4553,-2.2192;2.1173,-1.7467,-2.083;3.8201,.5006,.0439;2.797,1.4187,.251;5.0769,.7075,.5967;3.0422,2.5417,1.0284;5.3096,1.8413,1.361;4.2938,2.7599,1.5873;-4.212,1.1043,-.9283;-3.8727,-.7468,.5766;-1.5855,2.5397,-.2556;-3.364,3.2742,2.103;-2.9933,1.899,3.136;-1.8777,2.3725,1.8656;-5.6232,2.3384,1.4528;-5.3404,.9849,2.5477;-5.7464,.6847,.858;.0276,1.8778,-3.4679;.4839,.873,-2.0977;.201,2.6013,-1.8643;-3.1626,-.0006,-2.6387;-1.5727,-.7177,-2.3756;-1.8995,.1758,-3.8542;.007,-1.862,2.1917;1.9516,-1.0969,1.2453;-.8319,-3.1939,-1.2512;.6515,-2.8407,-3.1902;2.7585,-1.5759,-2.9385;1.8166,1.2735,-.1839;5.8667,-.0127,.4234;2.2426,3.2531,1.191;6.2916,2.0003,1.7877;4.4768,3.6393,2.1906;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.469084"
                        y3="2.531769"
                        z3="-2.169001"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.734922"
                        y3="-1.728621"
                        z3="1.056164"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.809219"
                        y3="0.300496"
                        z3="1.121482"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.677326"
                        y3="-0.607614"
                        z3="-0.746642"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.899635"
                        y3="-4.81673"
                        z3="1.828248"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.370132"
                        y3="1.247105"
                        z3="-0.258603"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.71661"
                        y3="1.382166"
                        z3="1.182246"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.156228"
                        y3="0.059988"
                        z3="0.674104"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.208664"
                        y3="1.92913"
                        z3="-0.905238"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.587075"
                        y3="1.409249"
                        z3="-2.125297"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.930239"
                        y3="2.272392"
                        z3="2.11232"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.187191"
                        y3="1.340091"
                        z3="1.52693"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.788393"
                        y3="-0.385925"
                        z3="0.971027"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.140393"
                        y3="1.715279"
                        z3="-2.400957"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.093667"
                        y3="0.15165"
                        z3="-2.779679"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.451435"
                        y3="-2.29807"
                        z3="1.298057"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.473163"
                        y3="-2.153627"
                        z3="0.111863"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.717202"
                        y3="-3.70859"
                        z3="1.588969"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.669849"
                        y3="-1.472067"
                        z3="0.269145"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.100138"
                        y3="-2.655321"
                        z3="-1.1293"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.482476"
                        y3="-1.258278"
                        z3="-0.836286"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.932803"
                        y3="-2.455346"
                        z3="-2.219155"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.117308"
                        y3="-1.74674"
                        z3="-2.082963"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.820128"
                        y3="0.500605"
                        z3="0.043863"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.796991"
                        y3="1.418698"
                        z3="0.250988"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.076903"
                        y3="0.70751"
                        z3="0.596684"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.042249"
                        y3="2.541735"
                        z3="1.028443"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.30961"
                        y3="1.841271"
                        z3="1.361023"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.293836"
                        y3="2.759918"
                        z3="1.587283"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.211985"
                        y3="1.104287"
                        z3="-0.928267"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.872698"
                        y3="-0.746769"
                        z3="0.576581"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.585485"
                        y3="2.539686"
                        z3="-0.255582"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.364042"
                        y3="3.274178"
                        z3="2.103001"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.993325"
                        y3="1.898968"
                        z3="3.135961"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.877663"
                        y3="2.372511"
                        z3="1.865592"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.623155"
                        y3="2.338367"
                        z3="1.452844"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.340425"
                        y3="0.984912"
                        z3="2.54774"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.746413"
                        y3="0.684664"
                        z3="0.858017"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.02765"
                        y3="1.877761"
                        z3="-3.467925"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.483894"
                        y3="0.873011"
                        z3="-2.097679"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.200957"
                        y3="2.601289"
                        z3="-1.86432"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.162621"
                        y3="-0.000621"
                        z3="-2.638677"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.572694"
                        y3="-0.717685"
                        z3="-2.375561"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.899487"
                        y3="0.175781"
                        z3="-3.854186"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.007017"
                        y3="-1.862031"
                        z3="2.191718"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.951589"
                        y3="-1.096901"
                        z3="1.245326"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.831902"
                        y3="-3.19393"
                        z3="-1.251197"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.651477"
                        y3="-2.840694"
                        z3="-3.190152"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.758523"
                        y3="-1.575915"
                        z3="-2.938506"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.816625"
                        y3="1.2735"
                        z3="-0.183927"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.866719"
                        y3="-0.012727"
                        z3="0.42343"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.242599"
                        y3="3.25309"
                        z3="1.190962"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.291586"
                        y3="2.000298"
                        z3="1.787684"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.476807"
                        y3="3.639268"
                        z3="2.190604"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <formula concise="C24H25NO4">
                  <atomArray count="24 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.2610999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H25NO4/c1-23(2)19(21-24(3,4)29-21)20(23)22(26)28-18(14-25)15-9-8-12-17(13-15)27-16-10-6-5-7-11-16/h5-13,18-21H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.4691,2.5318,-2.169;-1.7349,-1.7286,1.0562;-.8092,.3005,1.1215;3.6773,-.6076,-.7466;-.8996,-4.8167,1.8282;-3.3701,1.2471,-.2586;-3.7166,1.3822,1.1822;-3.1562,.06,.6741;-2.2087,1.9291,-.9052;-1.5871,1.4092,-2.1253;-2.9302,2.2724,2.1123;-5.1872,1.3401,1.5269;-1.7884,-.3859,.971;-.1404,1.7153,-2.401;-2.0937,.1517,-2.7797;-.4514,-2.2981,1.2981;.4732,-2.1536,.1119;-.7172,-3.7086,1.589;1.6698,-1.4721,.2691;.1001,-2.6553,-1.1293;2.4825,-1.2583,-.8363;.9328,-2.4553,-2.2192;2.1173,-1.7467,-2.083;3.8201,.5006,.0439;2.797,1.4187,.251;5.0769,.7075,.5967;3.0422,2.5417,1.0284;5.3096,1.8413,1.361;4.2938,2.7599,1.5873;-4.212,1.1043,-.9283;-3.8727,-.7468,.5766;-1.5855,2.5397,-.2556;-3.364,3.2742,2.103;-2.9933,1.899,3.136;-1.8777,2.3725,1.8656;-5.6232,2.3384,1.4528;-5.3404,.9849,2.5477;-5.7464,.6847,.858;.0277,1.8778,-3.4679;.4839,.873,-2.0977;.201,2.6013,-1.8643;-3.1626,-.0006,-2.6387;-1.5727,-.7177,-2.3756;-1.8995,.1758,-3.8542;.007,-1.862,2.1917;1.9516,-1.0969,1.2453;-.8319,-3.1939,-1.2512;.6515,-2.8407,-3.1902;2.7585,-1.5759,-2.9385;1.8166,1.2735,-.1839;5.8667,-.0127,.4234;2.2426,3.2531,1.191;6.2916,2.0003,1.7877;4.4768,3.6393,2.1906;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3181</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2748.2247</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1567.6904</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1285.32711016</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2804.36937270</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4089.69648287</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7322.27241688</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3232.57593401</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03441652</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2565.01032942</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1279.68321925</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00441038</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">104.000179762579</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">104.000179762579</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">208.000359525158</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-124.709110741275</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1249">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1249">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1249"
                            units="nonsi:electronvolt">-525.1870 -524.6820 -523.6183 -523.3148 -392.9296 -283.6598 -282.8453 -281.7062 -281.5794 -281.2644 -281.1930 -281.0122 -280.5358 -280.4618 -280.1895 -280.1427 -280.0307 -279.9941 -279.9253 -279.9091 -279.8219 -279.8124 -279.7516 -279.7188 -279.6192 -279.2635 -279.2268 -279.2125 -279.2012 -34.0966 -33.0315 -32.5928 -31.4920 -28.4661 -27.4966 -27.2023 -26.6624 -25.3933 -24.1827 -24.0430 -23.7342 -23.6399 -23.3085 -22.9948 -22.0680 -21.9988 -21.8176 -20.6843 -20.6508 -20.0317 -19.6680 -19.3078 -18.7921 -18.3531 -17.9247 -17.7846 -17.3264 -17.1400 -17.0170 -16.5073 -16.1776 -16.1506 -15.9135 -15.8412 -15.7418 -15.2358 -15.0663 -15.0078 -14.7884 -14.6392 -14.5384 -14.2927 -14.2491 -14.0097 -13.9367 -13.8631 -13.7834 -13.6060 -13.3321 -13.1791 -13.0901 -13.0400 -12.9133 -12.7900 -12.7511 -12.6832 -12.5774 -12.5079 -12.3449 -12.3008 -12.2735 -12.0221 -11.7247 -11.6947 -11.4314 -11.2776 -10.6820 -10.4800 -9.9067 -9.7490 -9.5979 -9.4471 -9.4204 -8.4648 0.9629 1.3264 1.7113 1.8222 2.0244 2.5479 2.9087 3.0939 3.4189 3.6055 3.7181 4.0300 4.0875 4.2046 4.2576 4.5089 4.6617 4.7907 4.8519 4.9550 4.9858 5.0658 5.2427 5.3926 5.4375 5.4530 5.6084 5.6610 5.7359 5.9010 5.9939 6.0740 6.1070 6.2710 6.3656 6.4542 6.5999 6.6535 6.7308 6.7657 6.8770 7.0130 7.0581 7.1414 7.2054 7.2553 7.3642 7.5245 7.7594 7.7868 7.8644 7.9961 8.0248 8.1308 8.1946 8.3010 8.3508 8.4417 8.5229 8.6457 8.7203 9.0015 9.0193 9.1984 9.2292 9.2569 9.3000 9.4634 9.5722 9.7835 9.9738 9.9966 10.1434 10.2722 10.4292 10.5144 10.5455 10.6010 10.9155 10.9663 11.0346 11.0702 11.1822 11.2730 11.3038 11.3930 11.5866 11.6995 11.7223 11.8844 11.9597 11.9859 12.2391 12.2624 12.3092 12.3871 12.5874 12.6005 12.7167 12.7877 12.9488 12.9859 13.0796 13.2925 13.3592 13.4122 13.4595 13.5967 13.6458 13.7118 13.7828 13.8353 13.8685 13.9104 14.0277 14.1101 14.1954 14.2463 14.2841 14.3519 14.5207 14.5566 14.6654 14.7901 14.8794 14.9048 14.9827 15.0637 15.1158 15.2008 15.3224 15.4118 15.5084 15.6115 15.6426 15.7263 15.8344 15.9566 16.0276 16.0752 16.1602 16.2647 16.3008 16.3483 16.4634 16.5828 16.6701 16.8725 16.9750 17.0843 17.1067 17.1607 17.2653 17.4017 17.4992 17.6189 17.8808 18.0207 18.0998 18.1776 18.2200 18.4689 18.6008 18.7944 18.9370 19.0270 19.0820 19.3639 19.5490 19.6349 19.7381 19.8432 19.9337 20.1362 20.2527 20.3008 20.5057 20.6037 20.6769 20.8215 20.9096 21.0339 21.1864 21.2789 21.3796 21.5202 21.7098 21.7774 21.8332 21.9693 22.0474 22.1394 22.2587 22.4548 22.6286 22.7218 22.9066 22.9689 23.1958 23.2919 23.3472 23.5818 23.6537 23.8565 23.8886 23.9188 24.0384 24.2768 24.3281 24.5293 24.7845 24.9364 24.9591 25.1080 25.2332 25.3150 25.4513 25.4643 25.8221 25.8847 25.9803 26.1294 26.3936 26.4603 26.6117 26.7276 26.7975 27.0204 27.1400 27.3515 27.4858 27.6080 27.7894 27.8017 27.9581 28.0120 28.1146 28.3081 28.3738 28.4515 28.5559 28.7012 28.8280 28.9924 29.1792 29.2590 29.3403 29.4332 29.4633 29.6850 30.0035 30.0709 30.1267 30.3290 30.4872 30.5402 30.6623 30.7412 30.8976 30.9471 31.0167 31.1282 31.4182 31.4308 31.5393 31.5810 31.9120 32.0034 32.1663 32.2553 32.3329 32.4175 32.5571 32.6554 32.7287 32.8692 32.9026 33.1063 33.3089 33.4125 33.5238 33.6081 33.7271 33.8891 33.9882 34.0478 34.3023 34.3865 34.5187 34.7336 34.7835 34.9496 35.2417 35.2604 35.3782 35.5078 35.5582 35.6979 35.7460 36.0004 36.1310 36.1513 36.4465 36.4948 36.5457 36.6510 36.8172 37.0227 37.1984 37.2380 37.3709 37.4619 37.5518 37.6333 37.7474 37.7953 37.9388 38.0145 38.1699 38.2661 38.3177 38.4553 38.5896 38.6360 38.7405 38.9491 39.0070 39.1395 39.2894 39.4268 39.4718 39.6107 39.6895 39.8808 40.1012 40.2046 40.3058 40.3719 40.5411 40.6881 40.8053 40.8374 40.8852 41.1695 41.3024 41.5302 41.6911 41.7560 41.8883 41.9690 42.0638 42.1919 42.2539 42.4252 42.5232 42.6112 42.6620 42.9161 43.1715 43.2672 43.3534 43.4163 43.5190 43.6218 43.8111 43.8333 43.9610 44.1271 44.3146 44.4486 44.4829 44.6210 44.7492 44.9350 45.0084 45.0910 45.1567 45.2942 45.4114 45.5492 45.7479 45.8795 46.0032 46.0539 46.1620 46.2734 46.3698 46.5980 46.7502 46.8558 47.1178 47.2084 47.3455 47.4491 47.5501 47.9743 48.0204 48.1639 48.3304 48.5505 48.5743 48.6525 48.6957 48.9257 49.0858 49.2666 49.4183 49.6815 49.7298 49.9322 50.0613 50.1431 50.4089 50.5465 50.8782 51.0688 51.3196 51.5098 51.5681 51.7680 52.0955 52.3489 52.5384 52.6474 52.7981 52.8945 53.0979 53.4766 53.5779 53.6554 54.0302 54.1832 54.2474 54.4126 54.6772 54.7743 55.0466 55.1583 55.4297 55.6432 55.7576 56.1015 56.4032 56.6048 56.7182 57.0453 57.0972 57.2784 57.3977 57.5776 57.7023 57.9444 57.9708 58.2062 58.3221 58.6927 58.8187 59.2197 59.3557 59.4301 59.6626 59.8866 60.3179 60.3680 60.5884 60.7452 61.0983 61.3867 61.5058 61.8277 62.3060 62.5698 62.6421 62.8415 63.1594 63.5682 63.7305 64.0270 64.2032 64.3260 64.3607 64.7171 64.9368 65.0629 65.0968 65.1470 65.3803 65.5722 65.6795 65.8799 65.9788 66.1551 66.3535 66.4732 66.7886 67.0226 67.1192 67.3407 67.6414 67.8056 67.9522 68.2172 68.3695 68.4925 69.0579 69.2166 69.4222 69.7299 69.7480 70.3588 70.5697 71.0974 71.3414 71.4894 71.6901 71.8993 72.1705 72.2492 72.3897 72.6951 72.8381 72.9906 73.3075 73.6509 73.7394 73.8648 74.1089 74.1628 74.3442 74.5339 74.7336 74.8837 74.9314 75.0576 75.2913 75.6440 75.8183 75.9696 76.2129 76.3347 76.3679 76.4115 76.5256 76.7134 76.9902 77.0695 77.1999 77.4617 77.5722 77.7875 77.8804 78.0794 78.1917 78.4085 78.7008 78.7866 78.8463 78.9010 78.9629 79.0446 79.1061 79.2190 79.3612 79.4909 79.5197 79.6833 79.7776 79.9258 80.0585 80.1647 80.2444 80.3491 80.4896 80.6520 80.9139 81.0476 81.0946 81.2658 81.4839 81.6127 81.7211 81.7841 81.9377 82.0483 82.1152 82.1566 82.3376 82.4992 82.6105 82.7466 82.9083 83.0857 83.1839 83.3069 83.3800 83.5523 83.7294 83.8298 83.9484 84.0694 84.3554 84.4111 84.4425 84.6807 84.8766 84.9431 85.0017 85.0619 85.2058 85.2737 85.3994 85.5469 85.5989 85.6534 85.7449 85.9236 85.9704 86.0361 86.1814 86.2986 86.3301 86.5399 86.7753 86.7992 86.8560 87.0076 87.0655 87.2322 87.3584 87.3860 87.6281 87.7597 87.7955 87.8720 88.1000 88.1139 88.3078 88.4459 88.4843 88.6292 88.8518 88.9915 89.1057 89.2533 89.3686 89.5946 89.7437 89.7764 89.9173 90.0210 90.1334 90.2023 90.2445 90.3073 90.5059 90.6519 90.7760 90.8748 90.9603 91.2381 91.2792 91.4538 91.6934 91.7889 91.9455 92.0189 92.1027 92.3324 92.3501 92.4602 92.5287 92.7090 92.8270 92.9264 92.9564 93.0428 93.2710 93.3157 93.4291 93.5413 93.5671 93.6171 93.7054 93.8776 93.9864 94.1967 94.2883 94.3919 94.4388 94.5790 94.6240 94.7484 94.9406 95.0177 95.1862 95.3029 95.4110 95.5192 95.5778 95.6738 95.8421 95.9052 96.0055 96.3480 96.4526 96.4906 96.7257 96.7634 96.9436 96.9530 97.0711 97.2822 97.3541 97.4547 97.5487 97.6554 97.7105 97.9015 98.0262 98.2462 98.4066 98.5152 98.6621 98.7960 98.8482 98.9843 99.1812 99.2272 99.2447 99.3594 99.3719 99.5958 99.9652 99.9922 100.1245 100.3108 100.4871 100.6366 100.7425 100.9568 101.0130 101.4637 101.5209 101.6874 101.8190 101.8522 102.1405 102.4377 102.6356 102.7931 102.9131 103.0264 103.2600 103.6023 103.7271 103.9185 104.0452 104.1755 104.2655 104.3177 104.5796 104.7248 104.8945 105.0623 105.1626 105.3005 105.4358 105.5353 105.6626 105.7385 105.8429 105.9743 106.0653 106.3086 106.3582 106.5023 106.6571 106.7165 106.8621 107.0055 107.1878 107.2362 107.4642 107.6192 107.7686 107.8500 108.0637 108.1798 108.2945 108.3873 108.4791 108.6941 108.8114 109.0765 109.2736 109.3734 109.4578 109.7100 110.0874 110.1394 110.2543 110.3678 110.4325 110.5330 110.6259 110.6721 110.9458 110.9648 111.1231 111.2137 111.3964 111.4690 111.6190 111.6976 111.9913 112.2733 112.4015 112.4676 112.7987 112.8874 113.0781 113.1172 113.2800 113.4140 113.5135 113.7763 113.8605 113.9167 114.1473 114.2538 114.3967 114.5055 114.7256 114.8231 114.9048 115.0565 115.2384 115.6261 115.6700 115.8170 116.0070 116.0751 116.2070 116.2373 116.3982 116.4408 116.5278 116.7075 116.9822 117.0533 117.1431 117.2130 117.2563 117.3229 117.6636 117.7384 117.8056 118.0906 118.1761 118.1962 118.3046 118.4994 118.5546 118.6477 118.7031 118.8589 119.0169 119.0805 119.1829 119.3922 119.4312 119.5459 119.5708 119.7760 119.8906 120.1107 120.2749 120.4133 120.5520 120.6359 120.9214 121.0456 121.1940 121.4530 121.6705 121.7126 121.8210 121.8811 122.2380 122.3080 122.5453 122.6988 123.0038 123.2714 123.3169 123.5231 123.7884 124.1208 124.3167 124.4308 124.6441 125.0304 125.4489 125.5489 125.6951 125.9977 126.0552 126.4197 126.4876 126.8146 127.0289 127.1201 127.4893 127.6897 127.8172 127.9992 128.1902 128.2500 128.7337 129.1350 129.2694 129.3395 129.4592 129.6622 129.7601 129.9911 130.1400 130.2547 130.3892 130.4800 130.5540 130.6451 130.8721 131.0298 131.0839 131.4199 131.4901 131.5907 131.9605 132.0553 132.2128 132.3666 132.7284 132.8591 132.8856 133.1247 133.2127 133.4522 133.6187 133.6927 134.1719 134.3263 134.4774 134.9645 135.0345 135.1112 135.3187 135.5077 135.7964 136.1308 136.5414 136.6730 137.0851 137.3809 137.6293 137.8439 137.9966 138.1897 138.3728 138.4306 138.7830 139.1857 139.2969 139.6550 139.8174 140.0359 140.3164 140.6243 140.9110 141.1892 141.4784 141.5130 141.7310 142.3072 142.4408 142.6675 143.0470 143.1592 143.4176 143.9773 143.9925 144.2391 144.4699 144.6206 144.7695 144.9492 145.0936 145.1611 145.3878 145.4427 145.5762 145.6436 145.8201 146.0174 146.4430 146.5971 146.8889 147.0805 147.1238 147.4539 147.7465 147.8588 147.9502 148.1706 148.3555 148.5958 148.7583 149.1654 149.5122 149.5514 149.7470 150.1670 150.2581 150.4434 150.5411 150.6654 150.7973 151.0831 151.2547 151.4529 151.6172 152.1253 152.3464 152.5649 152.6920 152.8848 153.0838 153.5300 154.0498 154.1378 154.5968 154.7680 154.9393 154.9687 155.3229 155.4974 155.9802 156.3807 156.4928 156.7740 157.1615 157.3260 157.5543 157.8644 157.9535 158.5501 158.6990 159.0877 159.5062 159.6990 159.9121 160.2363 160.3251 160.5583 160.5824 160.9744 161.1937 161.8510 161.9962 162.3377 162.6698 162.9106 163.5576 163.8449 164.4098 165.5797 166.8113 166.9435 168.0350 169.5926 169.8864 170.4911 171.3627 171.7206 172.5686 172.7569 173.0205 174.0153 174.6022 176.2343 178.0209 178.7817 179.6411 180.7991 183.0834 185.6379 186.0347 186.7940 187.0910 187.6740 189.3052 189.8846 191.0825 192.4847 192.8999 193.0614 193.2576 195.2235 195.5131 197.7978 199.7519 202.4542 202.4954 205.0700 206.7722 207.6136 618.5949 622.7213 625.1195 625.4400 630.7607 631.7814 632.4569 633.3677 634.3393 634.4340 635.2712 635.8570 636.8601 637.0236 638.0763 640.9863 642.4442 643.6920 647.7164 647.9690 650.6504 651.6559 657.5668 658.2212 876.3811 1202.8624 1207.1818 1213.4920 1215.1639</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="54">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O O N C C C C 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 H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="54">-0.459130 -0.277109 -0.450224 -0.326653 -0.087006 -0.119975 0.082852 -0.062105 0.134137 0.229813 -0.287502 -0.256537 0.353935 -0.256102 -0.281045 0.409919 0.049430 -0.223999 -0.208856 -0.247734 0.291290 -0.126611 -0.223017 0.284831 -0.171940 -0.241225 -0.171274 -0.128970 -0.175985 0.105527 0.092863 0.117337 0.100953 0.102058 0.095680 0.096725 0.096935 0.088373 0.109213 0.044509 0.097742 0.100219 0.085245 0.108209 0.136126 0.142218 0.149590 0.159565 0.146026 0.156253 0.144833 0.156056 0.157712 0.156827</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O O N C C C C 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 H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="54">8.4591 8.2771 8.4502 8.3267 7.0870 6.1200 5.9171 6.0621 5.8659 5.7702 6.2875 6.2565 5.6461 6.2561 6.2810 5.5901 5.9506 6.2240 6.2089 6.2477 5.7087 6.1266 6.2230 5.7152 6.1719 6.2412 6.1713 6.1290 6.1760 0.8945 0.9071 0.8827 0.8990 0.8979 0.9043 0.9033 0.9031 0.9116 0.8908 0.9555 0.9023 0.8998 0.9148 0.8918 0.8639 0.8578 0.8504 0.8404 0.8540 0.8437 0.8552 0.8439 0.8423 0.8432</array>
                     <array dataType="xsd:double" dictRef="o:za" size="54">8.0000 8.0000 8.0000 8.0000 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 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 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="54">-0.4591 -0.2771 -0.4502 -0.3267 -0.0870 -0.1200 0.0829 -0.0621 0.1341 0.2298 -0.2875 -0.2565 0.3539 -0.2561 -0.2810 0.4099 0.0494 -0.2240 -0.2089 -0.2477 0.2913 -0.1266 -0.2230 0.2848 -0.1719 -0.2412 -0.1713 -0.1290 -0.1760 0.1055 0.0929 0.1173 0.1010 0.1021 0.0957 0.0967 0.0969 0.0884 0.1092 0.0445 0.0977 0.1002 0.0852 0.1082 0.1361 0.1422 0.1496 0.1596 0.1460 0.1563 0.1448 0.1561 0.1577 0.1568</array>
                     <array dataType="xsd:double" dictRef="o:va" size="54">1.9523 2.1365 2.0460 2.0924 3.1136 3.8069 3.8200 3.8690 3.9207 3.7702 3.8976 3.8941 4.1328 3.9478 3.9504 3.7535 3.5251 4.0705 3.9425 3.9256 3.7047 3.8624 3.9640 3.6990 3.8717 3.9895 3.9420 3.8911 3.9026 1.0177 1.0298 0.9980 0.9994 0.9991 1.0197 1.0018 1.0022 1.0051 1.0102 1.0166 1.0062 1.0074 1.0104 1.0028 1.0162 1.0077 1.0097 0.9893 1.0061 0.9730 1.0086 0.9935 0.9890 0.9908</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="54">1.9523 2.1365 2.0460 2.0924 3.1136 3.8069 3.8200 3.8690 3.9207 3.7702 3.8976 3.8941 4.1328 3.9478 3.9504 3.7535 3.5251 4.0705 3.9425 3.9256 3.7047 3.8624 3.9640 3.6990 3.8717 3.9895 3.9420 3.8911 3.9026 1.0177 1.0298 0.9980 0.9994 0.9991 1.0197 1.0018 1.0022 1.0051 1.0102 1.0166 1.0062 1.0074 1.0104 1.0028 1.0162 1.0077 1.0097 0.9893 1.0061 0.9730 1.0086 0.9935 0.9890 0.9908</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="54">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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="57">0.9396 0.8767 1.1314 0.8751 1.8341 0.9566 0.9490 3.0599 0.9707 0.8531 0.8990 1.0045 0.9058 0.9392 0.9331 1.0113 1.0284 1.0253 0.9930 0.9269 0.9423 0.9888 0.9894 0.9940 0.9932 0.9929 0.9847 0.9946 0.9842 1.0024 0.9957 0.9825 0.9917 0.8869 0.9322 0.9818 1.3413 1.3219 1.3739 0.9791 1.4187 0.9958 1.3708 1.4019 0.9922 0.9958 1.3352 1.3857 1.4267 0.9700 1.4350 0.9855 1.4238 0.9771 1.4027 0.9793 0.9836</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="57">0 8 0 9 1 12 1 15 2 12 3 20 3 23 4 17 5 6 5 7 5 8 5 29 6 7 6 10 6 11 7 12 7 30 8 9 8 31 9 13 9 14 10 32 10 33 10 34 11 35 11 36 11 37 13 38 13 39 13 40 14 41 14 42 14 43 15 16 15 17 15 44 16 18 16 19 18 20 18 45 19 21 19 46 20 22 21 22 21 47 22 48 23 24 23 25 24 26 24 49 25 27 25 50 26 28 26 51 27 28 27 52 28 53</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.032191262</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1285.359301424854</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-14.85757 14.55462 -0.30295 17.82762 -16.88905 0.93857 -3.78398 3.88047 0.09649</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.99096</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.51881</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
