<?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="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="56">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="56">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.517966"
                        y3="3.213787"
                        z3="0.869747"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.144557"
                        y3="-0.76478"
                        z3="0.409067"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.50904"
                        y3="-0.343069"
                        z3="-1.692591"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.928163"
                        y3="0.301054"
                        z3="1.163731"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.772858"
                        y3="1.1030"
                        z3="-0.123509"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.063285"
                        y3="-0.717886"
                        z3="1.114239"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.858107"
                        y3="2.331317"
                        z3="-0.037242"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.994072"
                        y3="-1.814532"
                        z3="0.04788"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.724045"
                        y3="-2.680932"
                        z3="0.151144"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.752684"
                        y3="2.963819"
                        z3="-1.424933"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.465263"
                        y3="1.948244"
                        z3="0.458615"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.236354"
                        y3="-2.694159"
                        z3="0.156131"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.544719"
                        y3="-2.137312"
                        z3="-0.580889"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.852289"
                        y3="4.396811"
                        z3="1.22889"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.32276"
                        y3="-1.967335"
                        z3="-0.065238"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.82738"
                        y3="-1.441413"
                        z3="-0.794862"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.627849"
                        y3="-1.085313"
                        z3="-2.23382"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.977334"
                        y3="-1.296907"
                        z3="-0.100518"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.251899"
                        y3="-0.754538"
                        z3="-0.581369"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.462723"
                        y3="-0.226306"
                        z3="0.184237"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.438593"
                        y3="1.282537"
                        z3="0.337576"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.369263"
                        y3="-0.896339"
                        z3="1.19443"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.136018"
                        y3="0.980855"
                        z3="1.994261"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.990003"
                        y3="-0.198969"
                        z3="1.415129"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.760402"
                        y3="1.440658"
                        z3="-0.460325"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.391342"
                        y3="0.457073"
                        z3="-0.919243"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.006733"
                        y3="-0.176726"
                        z3="0.980652"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.136323"
                        y3="-1.203671"
                        z3="2.094119"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.007597"
                        y3="-1.347836"
                        z3="-0.944256"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.946877"
                        y3="-3.658833"
                        z3="-0.293168"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.476921"
                        y3="-2.872238"
                        z3="1.200021"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.302991"
                        y3="2.260939"
                        z3="-2.128238"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.128742"
                        y3="3.859467"
                        z3="-1.430735"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.737046"
                        y3="3.236128"
                        z3="-1.812029"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.230372"
                        y3="2.789035"
                        z3="0.423712"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.480095"
                        y3="1.571339"
                        z3="1.482627"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.044967"
                        y3="1.16556"
                        z3="-0.17437"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.262645"
                        y3="-3.227616"
                        z3="1.109843"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.2682"
                        y3="-3.440947"
                        z3="-0.639538"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.150685"
                        y3="-2.101551"
                        z3="0.087387"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.725553"
                        y3="-1.894583"
                        z3="-1.624465"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.533584"
                        y3="4.966769"
                        z3="1.862795"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.594469"
                        y3="5.029264"
                        z3="0.372468"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.937295"
                        y3="4.220888"
                        z3="1.804851"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.156846"
                        y3="-2.213749"
                        z3="0.979997"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.523255"
                        y3="-0.703074"
                        z3="-2.707277"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.292016"
                        y3="-1.958515"
                        z3="-2.796409"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.156169"
                        y3="-0.330579"
                        z3="-2.330218"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.976797"
                        y3="-1.595281"
                        z3="0.941881"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.790688"
                        y3="-0.48993"
                        z3="-0.824176"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.112519"
                        y3="1.570664"
                        z3="1.338772"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.440858"
                        y3="1.684251"
                        z3="0.183665"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.780668"
                        y3="1.75947"
                        z3="-0.389107"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.39253"
                        y3="-0.545667"
                        z3="1.059091"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.372805"
                        y3="-1.980204"
                        z3="1.071115"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.070558"
                        y3="-0.666532"
                        z3="2.218928"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
               </bondArray>
               <formula concise="C19H34O3">
                  <atomArray count="19 34 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20149999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,12,17,10,11,14,13,4,9,15,6,5,18,20,8,16,19,7,3,1,2/E:(1,2)(5,6)/CRV:8.3,11.3,14.3,17.3,18.3,20.1/rA:56nOOO1CCCCCCCCCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s8;s7;s7;s8;s9;s1;s13;s15;s16;s16;s2s3s18;s2;s20;s20;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s17;s17;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:-2.518,3.2138,.8697;4.1446,-.7648,.4091;3.509,-.3431,-1.6926;-2.9282,.3011,1.1637;-2.7729,1.103,-.1235;-4.0633,-.7179,1.1142;-1.8581,2.3313,-.0372;-3.9941,-1.8145,.0479;-2.724,-2.6809,.1511;-1.7527,2.9638,-1.4249;-.4653,1.9482,.4586;-5.2364,-2.6942,.1561;-1.5447,-2.1373,-.5809;-1.8523,4.3968,1.2289;-.3228,-1.9673,-.0652;.8274,-1.4414,-.7949;.6278,-1.0853,-2.2338;1.9773,-1.2969,-.1005;3.2519,-.7545,-.5814;5.4627,-.2263,.1842;5.4386,1.2825,.3376;6.3693,-.8963,1.1944;-3.136,.9809,1.9943;-1.99,-.199,1.4151;-3.7604,1.4407,-.4603;-2.3913,.4571,-.9192;-5.0067,-.1767,.9807;-4.1363,-1.2037,2.0941;-4.0076,-1.3478,-.9443;-2.9469,-3.6588,-.2932;-2.4769,-2.8722,1.2;-1.303,2.2609,-2.1282;-1.1287,3.8595,-1.4307;-2.737,3.2361,-1.812;.2304,2.789,.4237;-.4801,1.5713,1.4826;-.045,1.1656,-.1744;-5.2626,-3.2276,1.1098;-5.2682,-3.4409,-.6395;-6.1507,-2.1016,.0874;-1.7256,-1.8946,-1.6245;-2.5336,4.9668,1.8628;-1.5945,5.0293,.3725;-.9373,4.2209,1.8049;-.1568,-2.2137,.98;1.5233,-.7031,-2.7073;.292,-1.9585,-2.7964;-.1562,-.3306,-2.3302;1.9768,-1.5953,.9419;5.7907,-.4899,-.8242;5.1125,1.5707,1.3388;6.4409,1.6843,.1837;4.7807,1.7595,-.3891;7.3925,-.5457,1.0591;6.3728,-1.9802,1.0711;6.0706,-.6665,2.2189;</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">1452</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">172</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1158</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1898.9739541981 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.984e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.798 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">0.764 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.781 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="-2.51796627"
                                 y3="3.21378664"
                                 z3="0.86974654">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.14455748"
                                 y3="-0.76477966"
                                 z3="0.40906664">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.50903989"
                                 y3="-0.34306895"
                                 z3="-1.69259062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.92816342"
                                 y3="0.30105355"
                                 z3="1.16373116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.77285806"
                                 y3="1.10299969"
                                 z3="-0.12350868">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.06328498"
                                 y3="-0.71788587"
                                 z3="1.11423877">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.85810715"
                                 y3="2.33131673"
                                 z3="-0.03724216">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.99407206"
                                 y3="-1.81453227"
                                 z3="0.04787952">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.72404526"
                                 y3="-2.68093203"
                                 z3="0.15114359">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.75268438"
                                 y3="2.96381862"
                                 z3="-1.42493337">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.46526301"
                                 y3="1.94824385"
                                 z3="0.45861505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.23635357"
                                 y3="-2.69415901"
                                 z3="0.15613082">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.54471929"
                                 y3="-2.13731159"
                                 z3="-0.5808894">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.85228883"
                                 y3="4.39681124"
                                 z3="1.22889036">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.32275967"
                                 y3="-1.96733493"
                                 z3="-0.06523777">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.82738042"
                                 y3="-1.44141334"
                                 z3="-0.79486162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.62784901"
                                 y3="-1.08531272"
                                 z3="-2.23381985">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.97733394"
                                 y3="-1.29690741"
                                 z3="-0.10051807">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.251899"
                                 y3="-0.75453788"
                                 z3="-0.58136877">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.46272316"
                                 y3="-0.22630561"
                                 z3="0.18423708">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.43859305"
                                 y3="1.28253707"
                                 z3="0.33757605">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.36926252"
                                 y3="-0.89633871"
                                 z3="1.19442961">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.13601798"
                                 y3="0.98085506"
                                 z3="1.99426119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.99000322"
                                 y3="-0.19896928"
                                 z3="1.41512886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.76040178"
                                 y3="1.44065756"
                                 z3="-0.46032453">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.39134212"
                                 y3="0.457073"
                                 z3="-0.91924336">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.0067328"
                                 y3="-0.1767264"
                                 z3="0.98065208">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.13632295"
                                 y3="-1.20367135"
                                 z3="2.09411872">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.00759744"
                                 y3="-1.34783582"
                                 z3="-0.94425567">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.94687743"
                                 y3="-3.65883262"
                                 z3="-0.29316799">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.47692141"
                                 y3="-2.87223846"
                                 z3="1.2000214">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.30299124"
                                 y3="2.26093925"
                                 z3="-2.12823799">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.12874192"
                                 y3="3.8594665"
                                 z3="-1.43073468">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.73704643"
                                 y3="3.23612796"
                                 z3="-1.81202905">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.23037241"
                                 y3="2.78903496"
                                 z3="0.42371238">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.4800951"
                                 y3="1.57133855"
                                 z3="1.4826273">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.04496747"
                                 y3="1.16555989"
                                 z3="-0.17436988">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.26264515"
                                 y3="-3.22761589"
                                 z3="1.10984323">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.26820026"
                                 y3="-3.44094704"
                                 z3="-0.63953765">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.15068489"
                                 y3="-2.10155077"
                                 z3="0.08738669">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.72555272"
                                 y3="-1.89458311"
                                 z3="-1.62446518">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.53358362"
                                 y3="4.96676943"
                                 z3="1.86279498">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.59446872"
                                 y3="5.02926394"
                                 z3="0.37246772">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.9372955"
                                 y3="4.22088813"
                                 z3="1.80485138">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.15684614"
                                 y3="-2.21374874"
                                 z3="0.97999657">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.52325537"
                                 y3="-0.70307425"
                                 z3="-2.70727723">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.29201579"
                                 y3="-1.95851546"
                                 z3="-2.79640925">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.15616858"
                                 y3="-0.33057875"
                                 z3="-2.33021758">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.97679732"
                                 y3="-1.59528104"
                                 z3="0.94188074">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.79068785"
                                 y3="-0.4899297"
                                 z3="-0.82417603">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.1125189"
                                 y3="1.57066386"
                                 z3="1.33877156">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.44085776"
                                 y3="1.6842511"
                                 z3="0.18366481">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.78066754"
                                 y3="1.75947013"
                                 z3="-0.38910745">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.39252989"
                                 y3="-0.54566744"
                                 z3="1.05909101">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.37280481"
                                 y3="-1.98020367"
                                 z3="1.07111543">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.070558"
                                 y3="-0.66653247"
                                 z3="2.21892839">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a53" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a22 a54" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a22 a55" order="S"/>
                        </bondArray>
                        <formula concise="C19H34O3">
                           <atomArray count="19 34 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.20149999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,12,17,10,11,14,13,4,9,15,6,5,18,20,8,16,19,7,3,1,2/E:(1,2)(5,6)/CRV:8.3,11.3,14.3,17.3,18.3,20.1/rA:56nOOO1CCCCCCCCCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s8;s7;s7;s8;s9;s1;s13;s15;s16;s16;s2s3s18;s2;s20;s20;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s17;s17;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:-2.518,3.2138,.8697;4.1446,-.7648,.4091;3.509,-.3431,-1.6926;-2.9282,.3011,1.1637;-2.7729,1.103,-.1235;-4.0633,-.7179,1.1142;-1.8581,2.3313,-.0372;-3.9941,-1.8145,.0479;-2.724,-2.6809,.1511;-1.7527,2.9638,-1.4249;-.4653,1.9482,.4586;-5.2364,-2.6942,.1561;-1.5447,-2.1373,-.5809;-1.8523,4.3968,1.2289;-.3228,-1.9673,-.0652;.8274,-1.4414,-.7949;.6278,-1.0853,-2.2338;1.9773,-1.2969,-.1005;3.2519,-.7545,-.5814;5.4627,-.2263,.1842;5.4386,1.2825,.3376;6.3693,-.8963,1.1944;-3.136,.9809,1.9943;-1.99,-.199,1.4151;-3.7604,1.4407,-.4603;-2.3913,.4571,-.9192;-5.0067,-.1767,.9807;-4.1363,-1.2037,2.0941;-4.0076,-1.3478,-.9443;-2.9469,-3.6588,-.2932;-2.4769,-2.8722,1.2;-1.303,2.2609,-2.1282;-1.1287,3.8595,-1.4307;-2.737,3.2361,-1.812;.2304,2.789,.4237;-.4801,1.5713,1.4826;-.045,1.1656,-.1744;-5.2626,-3.2276,1.1098;-5.2682,-3.4409,-.6395;-6.1507,-2.1016,.0874;-1.7256,-1.8946,-1.6245;-2.5336,4.9668,1.8628;-1.5945,5.0293,.3725;-.9373,4.2209,1.8049;-.1568,-2.2137,.98;1.5233,-.7031,-2.7073;.292,-1.9585,-2.7964;-.1562,-.3306,-2.3302;1.9768,-1.5953,.9419;5.7907,-.4899,-.8242;5.1125,1.5707,1.3388;6.4409,1.6843,.1837;4.7807,1.7595,-.3891;7.3925,-.5457,1.0591;6.3728,-1.9802,1.0711;6.0706,-.6665,2.2189;</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="-2.517966"
                        y3="3.213787"
                        z3="0.869747"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.144557"
                        y3="-0.76478"
                        z3="0.409067"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.50904"
                        y3="-0.343069"
                        z3="-1.692591"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.928163"
                        y3="0.301054"
                        z3="1.163731"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.772858"
                        y3="1.1030"
                        z3="-0.123509"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.063285"
                        y3="-0.717886"
                        z3="1.114239"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.858107"
                        y3="2.331317"
                        z3="-0.037242"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.994072"
                        y3="-1.814532"
                        z3="0.04788"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.724045"
                        y3="-2.680932"
                        z3="0.151144"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.752684"
                        y3="2.963819"
                        z3="-1.424933"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.465263"
                        y3="1.948244"
                        z3="0.458615"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.236354"
                        y3="-2.694159"
                        z3="0.156131"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.544719"
                        y3="-2.137312"
                        z3="-0.580889"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.852289"
                        y3="4.396811"
                        z3="1.22889"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.32276"
                        y3="-1.967335"
                        z3="-0.065238"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.82738"
                        y3="-1.441413"
                        z3="-0.794862"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.627849"
                        y3="-1.085313"
                        z3="-2.23382"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.977334"
                        y3="-1.296907"
                        z3="-0.100518"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.251899"
                        y3="-0.754538"
                        z3="-0.581369"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.462723"
                        y3="-0.226306"
                        z3="0.184237"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.438593"
                        y3="1.282537"
                        z3="0.337576"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.369263"
                        y3="-0.896339"
                        z3="1.19443"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.136018"
                        y3="0.980855"
                        z3="1.994261"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.990003"
                        y3="-0.198969"
                        z3="1.415129"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.760402"
                        y3="1.440658"
                        z3="-0.460325"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.391342"
                        y3="0.457073"
                        z3="-0.919243"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.006733"
                        y3="-0.176726"
                        z3="0.980652"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.136323"
                        y3="-1.203671"
                        z3="2.094119"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.007597"
                        y3="-1.347836"
                        z3="-0.944256"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.946877"
                        y3="-3.658833"
                        z3="-0.293168"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.476921"
                        y3="-2.872238"
                        z3="1.200021"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.302991"
                        y3="2.260939"
                        z3="-2.128238"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.128742"
                        y3="3.859467"
                        z3="-1.430735"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.737046"
                        y3="3.236128"
                        z3="-1.812029"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.230372"
                        y3="2.789035"
                        z3="0.423712"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.480095"
                        y3="1.571339"
                        z3="1.482627"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.044967"
                        y3="1.16556"
                        z3="-0.17437"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.262645"
                        y3="-3.227616"
                        z3="1.109843"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.2682"
                        y3="-3.440947"
                        z3="-0.639538"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.150685"
                        y3="-2.101551"
                        z3="0.087387"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.725553"
                        y3="-1.894583"
                        z3="-1.624465"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.533584"
                        y3="4.966769"
                        z3="1.862795"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.594469"
                        y3="5.029264"
                        z3="0.372468"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.937295"
                        y3="4.220888"
                        z3="1.804851"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.156846"
                        y3="-2.213749"
                        z3="0.979997"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.523255"
                        y3="-0.703074"
                        z3="-2.707277"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.292016"
                        y3="-1.958515"
                        z3="-2.796409"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.156169"
                        y3="-0.330579"
                        z3="-2.330218"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.976797"
                        y3="-1.595281"
                        z3="0.941881"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.790688"
                        y3="-0.48993"
                        z3="-0.824176"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.112519"
                        y3="1.570664"
                        z3="1.338772"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.440858"
                        y3="1.684251"
                        z3="0.183665"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.780668"
                        y3="1.75947"
                        z3="-0.389107"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.39253"
                        y3="-0.545667"
                        z3="1.059091"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.372805"
                        y3="-1.980204"
                        z3="1.071115"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.070558"
                        y3="-0.666532"
                        z3="2.218928"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
               </bondArray>
               <formula concise="C19H34O3">
                  <atomArray count="19 34 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.20149999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,12,17,10,11,14,13,4,9,15,6,5,18,20,8,16,19,7,3,1,2/E:(1,2)(5,6)/CRV:8.3,11.3,14.3,17.3,18.3,20.1/rA:56nOOO1CCCCCCCCCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s8;s7;s7;s8;s9;s1;s13;s15;s16;s16;s2s3s18;s2;s20;s20;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s17;s17;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:-2.518,3.2138,.8697;4.1446,-.7648,.4091;3.509,-.3431,-1.6926;-2.9282,.3011,1.1637;-2.7729,1.103,-.1235;-4.0633,-.7179,1.1142;-1.8581,2.3313,-.0372;-3.9941,-1.8145,.0479;-2.724,-2.6809,.1511;-1.7527,2.9638,-1.4249;-.4653,1.9482,.4586;-5.2364,-2.6942,.1561;-1.5447,-2.1373,-.5809;-1.8523,4.3968,1.2289;-.3228,-1.9673,-.0652;.8274,-1.4414,-.7949;.6278,-1.0853,-2.2338;1.9773,-1.2969,-.1005;3.2519,-.7545,-.5814;5.4627,-.2263,.1842;5.4386,1.2825,.3376;6.3693,-.8963,1.1944;-3.136,.9809,1.9943;-1.99,-.199,1.4151;-3.7604,1.4407,-.4603;-2.3913,.4571,-.9192;-5.0067,-.1767,.9807;-4.1363,-1.2037,2.0941;-4.0076,-1.3478,-.9443;-2.9469,-3.6588,-.2932;-2.4769,-2.8722,1.2;-1.303,2.2609,-2.1282;-1.1287,3.8595,-1.4307;-2.737,3.2361,-1.812;.2304,2.789,.4237;-.4801,1.5713,1.4826;-.045,1.1656,-.1744;-5.2626,-3.2276,1.1098;-5.2682,-3.4409,-.6395;-6.1507,-2.1016,.0874;-1.7256,-1.8946,-1.6245;-2.5336,4.9668,1.8628;-1.5945,5.0293,.3725;-.9373,4.2209,1.8049;-.1568,-2.2137,.98;1.5233,-.7031,-2.7073;.292,-1.9585,-2.7964;-.1562,-.3306,-2.3302;1.9768,-1.5953,.9419;5.7907,-.4899,-.8242;5.1125,1.5707,1.3388;6.4409,1.6843,.1837;4.7807,1.7595,-.3891;7.3925,-.5457,1.0591;6.3728,-1.9802,1.0711;6.0706,-.6665,2.2189;</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="3">O C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="3"
                            units="nonsi:angstrom">1.6280 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">3362</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2418.6498</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1444.0374</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! (  1.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-970.28471079</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1898.97395420</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2869.25866499</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5090.44109808</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2221.18243309</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02234373</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1935.88332027</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">965.59860948</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00485305</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">86.000081980465</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">86.000081980465</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">172.000163960931</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-96.762632582751</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1158">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1158">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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1158"
                            units="nonsi:electronvolt">-524.4257 -523.2176 -522.8399 -283.2188 -281.1831 -280.9970 -280.5990 -280.3532 -279.8221 -279.6357 -279.5319 -279.5048 -279.4098 -279.2632 -279.1856 -279.1671 -279.1196 -279.1047 -279.0524 -278.9827 -278.9757 -278.9715 -33.3576 -31.2187 -30.8321 -26.0586 -25.4827 -24.9677 -24.8351 -23.9178 -23.2366 -22.4812 -21.8590 -21.8163 -21.6528 -21.6146 -21.0545 -20.5372 -19.3551 -18.7798 -18.0260 -17.9337 -17.5319 -17.3284 -16.5158 -16.0226 -15.8971 -15.7994 -15.5677 -15.4540 -15.2776 -15.1431 -14.8220 -14.4162 -14.3358 -14.1403 -14.1013 -13.9009 -13.7700 -13.5492 -13.3663 -13.3125 -13.2000 -13.0498 -13.0141 -12.8055 -12.6976 -12.6485 -12.5414 -12.2390 -12.1793 -12.0930 -11.9436 -11.8696 -11.6167 -11.5472 -11.4585 -11.1410 -11.0117 -10.8071 -10.6851 -10.5644 -10.4547 -10.1270 -9.4442 -8.5361 0.3147 3.0603 3.1939 3.4236 3.5240 3.7049 3.8839 4.1910 4.3278 4.3887 4.5053 4.5575 4.6705 4.8083 4.8209 4.9660 5.0068 5.0556 5.1338 5.3041 5.4330 5.4667 5.5582 5.6651 5.7471 5.8163 5.9196 6.0449 6.0712 6.1523 6.2396 6.3934 6.4985 6.5082 6.5497 6.6358 6.7429 6.7945 6.9265 7.0194 7.1629 7.2423 7.4947 7.5564 7.5978 7.6626 7.7505 7.8896 7.9536 8.1248 8.2621 8.4774 8.5418 8.5835 8.7328 8.7657 8.9201 8.9761 9.0488 9.3228 9.4059 9.5405 9.7588 9.8103 10.1321 10.1902 10.2795 10.4331 10.5976 10.6289 10.7760 10.8768 10.9893 11.0688 11.1772 11.2248 11.3667 11.5428 11.6309 11.6886 11.7975 11.9815 12.1463 12.2096 12.3872 12.4698 12.5448 12.7172 12.8317 13.0671 13.1340 13.2509 13.3600 13.3911 13.4568 13.6561 13.7262 13.7713 13.8420 13.9440 13.9893 14.0105 14.0849 14.1584 14.2437 14.3565 14.4536 14.4845 14.5582 14.7093 14.7504 14.8467 14.8827 14.9755 15.0307 15.1026 15.1502 15.1956 15.2551 15.3309 15.3953 15.4795 15.6139 15.6276 15.7486 15.7809 15.8472 15.9706 16.1325 16.1628 16.2005 16.3628 16.4432 16.6116 16.7185 16.7991 16.9451 17.0858 17.2199 17.3601 17.5102 17.6059 17.6964 17.9538 17.9963 18.1858 18.2642 18.3572 18.4927 18.6246 18.7297 18.9629 19.1542 19.2590 19.3057 19.4231 19.5216 19.6543 19.8796 20.0608 20.0939 20.4102 20.4551 20.5757 20.7754 21.0460 21.2456 21.5607 21.6657 21.7937 21.9330 22.0599 22.2570 22.3458 22.4758 22.6165 22.7939 23.1206 23.1662 23.5304 23.6712 23.7694 23.7982 23.9564 24.1058 24.2269 24.4493 24.6371 24.7524 24.9970 25.1258 25.2514 25.3531 25.4765 25.6273 25.7634 25.9279 26.0245 26.2278 26.4428 26.5254 26.5845 26.7268 26.9280 27.0310 27.1307 27.2967 27.4384 27.5859 27.8534 27.8789 27.9808 28.0804 28.3883 28.5026 28.5681 28.6751 28.7823 28.8260 28.9680 29.1269 29.2161 29.2724 29.3440 29.5176 29.5963 29.8625 30.0127 30.1574 30.2759 30.3724 30.4980 30.5598 30.7650 30.9856 31.0288 31.0540 31.2376 31.3004 31.4530 31.5469 31.6614 31.7674 31.8670 32.0062 32.2241 32.5064 32.5939 32.6644 32.7283 32.7933 32.9914 33.0889 33.1834 33.3198 33.3748 33.6805 33.7866 33.9575 34.0782 34.1209 34.2952 34.4014 34.5233 34.7324 34.8675 34.9066 35.0448 35.3128 35.4285 35.5068 35.7287 35.8277 35.8805 35.9771 36.2806 36.3596 36.5035 36.6450 36.8693 36.9675 37.0206 37.1286 37.2448 37.2955 37.5709 37.7258 37.7804 37.9229 38.0106 38.0853 38.3144 38.5040 38.8015 38.9454 38.9558 39.1100 39.1680 39.4609 39.4756 39.5937 39.9439 39.9536 40.0288 40.2016 40.2883 40.5543 40.6462 40.8896 40.9867 41.1746 41.2709 41.3049 41.4826 41.4978 41.5974 41.7506 41.8944 42.0200 42.1671 42.2296 42.3859 42.4123 42.5366 42.6623 42.7323 42.7859 42.8863 42.9553 43.0689 43.2526 43.3820 43.4876 43.5761 43.6896 43.8152 43.9567 43.9846 44.0700 44.2160 44.2717 44.5079 44.5700 44.7280 44.8091 44.9898 45.0757 45.1771 45.3086 45.3642 45.5190 45.5750 45.7618 45.7887 45.8507 46.0783 46.2193 46.3347 46.4018 46.4841 46.6310 46.6970 46.8824 47.0022 47.2200 47.3632 47.4731 47.7015 47.7775 47.9656 48.1706 48.2685 48.4324 48.9920 49.1458 49.3219 49.4290 49.5742 49.7482 50.0344 50.1933 50.4352 50.5876 50.9247 51.1343 51.2507 51.5034 51.8521 52.2585 52.4133 52.8342 53.0920 53.3764 53.4965 53.6181 53.9990 54.3922 54.7547 55.0114 55.1450 55.2723 55.5196 56.0116 56.0685 56.2256 56.6339 56.8397 57.4260 57.6956 57.7246 57.8137 57.9420 58.8477 59.0322 59.1079 59.1670 59.4592 59.7262 60.0324 60.1641 60.5417 60.7425 60.8278 61.0340 61.1066 61.4468 61.6686 61.9171 62.1184 62.3316 62.4775 62.8000 63.0885 63.1984 63.5291 63.7041 64.1933 64.3554 64.4881 64.6000 64.8742 65.3085 65.6210 65.7002 66.2757 66.7279 66.8887 67.3463 67.4857 67.7589 68.8003 69.0335 69.2985 69.5766 69.9726 70.0931 70.3982 70.6664 70.8460 70.8987 71.0389 71.2962 71.6213 71.8032 71.9389 72.0438 72.2885 72.3334 72.3862 72.5336 72.6531 72.7418 72.9603 73.0854 73.2656 73.5933 73.7195 74.1118 74.3721 74.5238 74.8444 74.9436 75.0050 75.1234 75.2613 75.6506 75.7212 75.9462 76.1628 76.4499 76.4888 76.8073 76.8511 77.0147 77.2269 77.4898 77.5839 77.7118 77.9049 78.0550 78.2463 78.4725 78.6557 78.7018 79.0184 79.1703 79.2699 79.2888 79.4488 79.5199 79.6309 79.6943 79.8518 79.9908 80.0597 80.0662 80.2523 80.3785 80.4615 80.6406 80.7518 80.9946 81.2393 81.2984 81.4679 81.5477 81.7470 81.8391 81.8910 82.0400 82.2567 82.3203 82.3931 82.4971 82.6496 82.8747 83.0567 83.1067 83.2878 83.4037 83.5709 83.8276 83.9098 83.9382 84.0583 84.2079 84.3576 84.5135 84.5852 84.6056 84.7942 84.9981 85.0847 85.1747 85.3272 85.4504 85.5447 85.5516 85.7137 85.8093 85.8607 86.1201 86.2453 86.3820 86.5499 86.7663 86.9099 86.9987 87.0698 87.1850 87.2173 87.3961 87.6152 87.7820 87.9001 88.2564 88.4051 88.4548 88.5331 88.6503 88.7495 88.8027 88.9422 89.1500 89.2176 89.3487 89.5254 89.6403 89.8314 89.9769 90.0323 90.3162 90.5292 90.7149 90.7466 90.8416 91.0874 91.1670 91.3519 91.4821 91.5280 91.7142 91.7496 91.9570 92.0265 92.0815 92.4809 92.5156 92.5644 92.8505 92.9134 93.1120 93.2581 93.3166 93.4000 93.5789 93.6629 93.7155 93.8681 94.0182 94.0380 94.1710 94.2247 94.2989 94.5165 94.7365 94.9159 94.9632 95.1274 95.2946 95.4845 95.6218 95.6769 95.9170 96.0398 96.2171 96.3118 96.3808 96.6662 96.7315 96.8476 96.9900 97.0764 97.1215 97.3072 97.4824 97.5906 97.7202 97.9101 98.0273 98.1022 98.3184 98.4524 98.5466 98.6239 98.6586 98.8227 98.9569 99.1010 99.2269 99.2984 99.4863 99.6318 99.9086 99.9671 100.0613 100.2610 100.3458 100.5638 100.6743 100.9361 101.1665 101.2855 101.4202 101.4682 101.7767 101.8729 101.9305 102.1992 102.3460 102.3871 102.5114 102.5644 102.8558 102.8951 103.0100 103.3000 103.3581 103.4786 103.6144 103.9373 104.0484 104.2874 104.5010 104.6929 104.8672 105.0044 105.1179 105.1599 105.6500 105.8053 105.8774 106.0349 106.2468 106.3465 106.3892 106.6548 106.7830 107.0235 107.1752 107.3868 107.6314 107.6995 107.8331 107.8859 107.9970 108.1843 108.2721 108.3973 108.4853 108.6624 108.8633 108.9779 109.1755 109.3611 109.5104 109.5580 109.8988 109.9722 110.0542 110.2144 110.3208 110.5251 110.6371 110.7317 110.7971 111.0008 111.1020 111.1546 111.4013 111.5086 111.5897 111.7208 111.8395 111.9419 112.1639 112.3013 112.4567 112.5978 112.8859 113.0108 113.2082 113.2776 113.3852 113.4833 113.6178 113.6947 113.8167 113.8361 114.0016 114.1461 114.3111 114.4165 114.5281 114.5960 114.6780 114.7971 115.0034 115.0899 115.2763 115.3922 115.4131 115.6069 115.6490 115.7406 115.8615 115.9814 116.1121 116.1610 116.4053 116.4674 116.5462 116.7334 116.9374 116.9980 117.1711 117.2841 117.3396 117.4399 117.6569 117.8551 117.9330 118.0224 118.2016 118.3857 118.4992 118.7640 118.8400 118.9031 119.0163 119.3370 119.5694 119.6934 119.9489 120.1117 120.1517 120.2702 120.3409 120.5892 120.6599 120.8616 121.0601 121.2104 121.3325 121.6219 121.7313 121.7971 121.9260 122.0427 122.1730 122.3359 122.7038 122.8124 122.9333 123.1679 123.3217 123.4269 123.5090 123.7504 123.9759 124.2260 124.2964 124.5679 124.6470 124.8946 124.9636 125.5826 125.6223 125.6803 125.9046 126.1390 126.4653 126.7470 126.9070 127.0662 127.3089 127.5900 127.8923 127.9965 128.0837 128.2436 128.5392 128.5579 128.6057 128.8476 129.0713 129.2820 129.3721 129.4965 129.6988 129.9237 130.3114 130.5191 130.7483 131.1191 131.1640 131.2135 131.3478 131.7401 131.8928 132.0491 132.2342 132.2980 132.5335 132.6698 132.8057 132.8911 132.9530 133.2509 133.6886 133.8073 134.0268 134.1634 134.2714 134.3786 134.5015 134.7363 134.9881 135.1136 135.1941 135.6939 135.8115 136.0297 136.1851 136.2587 136.5278 136.6598 137.0353 137.4006 137.6878 138.0715 138.3869 138.5322 138.6993 138.9485 139.1987 139.3104 139.5350 139.7637 139.8626 140.2955 140.6874 140.8776 141.2244 141.5737 141.6703 141.9566 142.0774 142.1969 142.2126 142.3381 142.5117 142.7972 142.9164 143.0964 143.4349 143.5176 143.7157 143.8608 144.2909 144.4791 144.6154 144.9305 145.1219 145.2453 145.4218 145.6180 145.7759 145.9682 146.2367 146.6703 146.8425 147.1727 147.2264 147.3228 147.5471 147.6376 147.7469 147.8564 147.9597 148.1850 148.6010 148.6634 148.8396 148.9639 149.2164 149.4213 149.4703 149.5551 149.8232 149.9177 150.1895 150.2991 150.4612 150.6844 150.8205 150.9475 151.2431 151.4663 151.6251 151.9966 152.1642 152.2752 152.5092 152.6950 152.7168 152.9298 153.1671 153.2866 153.5799 153.6996 153.7448 153.8281 154.0903 154.3284 154.8242 154.9116 155.0624 155.2088 155.2428 155.7993 155.8927 156.1520 156.6830 156.8483 156.9963 157.1340 157.1720 157.3152 157.4500 157.7262 157.8449 157.9901 158.1774 158.6294 158.9149 158.9599 159.1801 159.4246 159.4991 159.8760 159.9552 160.2353 160.3638 161.0781 161.3865 161.6685 161.7013 161.9905 163.3226 164.1393 164.6295 165.4731 165.6675 168.7454 168.9735 170.1531 172.3784 172.7949 173.2419 175.5896 176.6625 176.9551 178.2894 179.0540 182.8539 186.0572 187.2527 188.1417 188.3318 191.4980 193.5280 193.9718 195.1978 196.2784 199.5746 202.9464 205.5750 207.0591 207.4559 624.7019 627.7015 631.2559 631.8761 634.5467 636.8035 639.1231 642.1429 642.2371 643.2170 643.9502 644.2190 644.7613 645.8421 647.5616 647.7292 648.4822 651.7982 652.2988 1199.6964 1213.3333 1214.6455</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="56">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="56">-0.394571 -0.292622 -0.490013 -0.100468 -0.187191 -0.230638 0.350354 0.090467 -0.133454 -0.329553 -0.364470 -0.305408 -0.118133 -0.123035 -0.172978 -0.004710 -0.248312 -0.181897 0.481207 0.157476 -0.264431 -0.251744 0.083278 0.069773 0.087248 0.069420 0.076162 0.078961 0.047773 0.096397 0.085949 0.095520 0.099205 0.098991 0.110395 0.107379 0.072314 0.087159 0.088399 0.088629 0.124001 0.116097 0.087699 0.090297 0.115630 0.111578 0.113830 0.086650 0.112125 0.061336 0.088791 0.095809 0.094665 0.089009 0.095898 0.087759</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="56">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O 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 H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="56">8.3946 8.2926 8.4900 6.1005 6.1872 6.2306 5.6496 5.9095 6.1335 6.3296 6.3645 6.3054 6.1181 6.1230 6.1730 6.0047 6.2483 6.1819 5.5188 5.8425 6.2644 6.2517 0.9167 0.9302 0.9128 0.9306 0.9238 0.9210 0.9522 0.9036 0.9141 0.9045 0.9008 0.9010 0.8896 0.8926 0.9277 0.9128 0.9116 0.9114 0.8760 0.8839 0.9123 0.9097 0.8844 0.8884 0.8862 0.9133 0.8879 0.9387 0.9112 0.9042 0.9053 0.9110 0.9041 0.9122</array>
                     <array dataType="xsd:double" dictRef="o:za" size="56">8.0000 8.0000 8.0000 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 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="56">-0.3946 -0.2926 -0.4900 -0.1005 -0.1872 -0.2306 0.3504 0.0905 -0.1335 -0.3296 -0.3645 -0.3054 -0.1181 -0.1230 -0.1730 -0.0047 -0.2483 -0.1819 0.4812 0.1575 -0.2644 -0.2517 0.0833 0.0698 0.0872 0.0694 0.0762 0.0790 0.0478 0.0964 0.0859 0.0955 0.0992 0.0990 0.1104 0.1074 0.0723 0.0872 0.0884 0.0886 0.1240 0.1161 0.0877 0.0903 0.1156 0.1116 0.1138 0.0867 0.1121 0.0613 0.0888 0.0958 0.0947 0.0890 0.0959 0.0878</array>
                     <array dataType="xsd:double" dictRef="o:va" size="56">1.9596 2.1281 2.0102 3.8059 3.7560 3.9568 3.8514 3.7019 3.9080 3.9266 3.9369 3.9367 3.8430 3.9320 3.8719 3.6715 3.8982 3.7595 4.1649 3.8195 3.9078 3.9327 1.0349 1.0090 1.0284 1.0107 1.0084 1.0088 1.0190 1.0017 1.0132 1.0002 1.0038 1.0092 1.0030 0.9973 1.0187 1.0010 1.0042 1.0049 1.0009 0.9925 0.9830 0.9819 1.0213 1.0389 0.9973 0.9982 1.0350 1.0241 1.0069 1.0060 1.0166 1.0057 1.0083 1.0071</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="56">1.9596 2.1281 2.0102 3.8059 3.7560 3.9568 3.8514 3.7019 3.9080 3.9266 3.9369 3.9367 3.8430 3.9320 3.8719 3.6715 3.8982 3.7595 4.1649 3.8195 3.9078 3.9327 1.0349 1.0090 1.0284 1.0107 1.0084 1.0088 1.0190 1.0017 1.0132 1.0002 1.0038 1.0092 1.0030 0.9973 1.0187 1.0010 1.0042 1.0049 1.0009 0.9925 0.9830 0.9819 1.0213 1.0389 0.9973 0.9982 1.0350 1.0241 1.0069 1.0060 1.0166 1.0057 1.0083 1.0071</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="56">-0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 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="55">1.0158 0.9563 1.1987 0.8450 1.8439 0.8905 0.9291 1.0071 1.0121 0.9129 1.0064 1.0082 0.9296 1.0152 1.0063 0.9558 0.9334 0.8937 0.9161 1.0094 0.9651 0.9974 1.0033 0.9862 0.9882 0.9955 1.0003 0.9944 0.9840 0.9908 1.0038 1.0034 1.8055 0.9808 0.9851 0.9735 0.9815 1.0579 0.9865 0.9231 1.6564 0.9921 0.9908 0.9810 1.0902 0.9885 0.9557 0.9601 1.0022 0.9852 0.9864 0.9886 0.9871 0.9935 0.9863</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="55">0 6 0 13 1 18 1 19 2 18 3 4 3 5 3 22 3 23 4 6 4 24 4 25 5 7 5 26 5 27 6 9 6 10 7 8 7 11 7 28 8 12 8 29 8 30 9 31 9 32 9 33 10 34 10 35 10 36 11 37 11 38 11 39 12 14 12 40 13 41 13 42 13 43 14 15 14 44 15 16 15 17 16 45 16 46 16 47 17 18 17 48 19 20 19 21 19 49 20 50 20 51 20 52 21 53 21 54 21 55</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.027991230</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-970.312702019976</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-12.64620 12.50545 -0.14075 6.07794 -6.33823 -0.26029 3.18491 -2.77904 0.40587</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.50228</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.27671</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
