<?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="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 2 2 2 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.801725"
                        y3="-2.199057"
                        z3="-0.073482"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.979404"
                        y3="-1.350524"
                        z3="-1.97476"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.103622"
                        y3="-2.758598"
                        z3="1.777155"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.841081"
                        y3="1.312706"
                        z3="-0.535975"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.776152"
                        y3="1.001596"
                        z3="-1.664697"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.487863"
                        y3="-0.061107"
                        z3="-0.639977"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.323983"
                        y3="2.173031"
                        z3="0.606125"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.372743"
                        y3="1.494196"
                        z3="-0.834338"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.143938"
                        y3="1.576031"
                        z3="-1.758399"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.677086"
                        y3="-1.245108"
                        z3="-0.998625"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.422052"
                        y3="2.837032"
                        z3="-2.09136"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.834699"
                        y3="3.327655"
                        z3="-2.189663"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.368772"
                        y3="3.856549"
                        z3="-2.401934"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.935757"
                        y3="-3.33549"
                        z3="-0.171881"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.42069"
                        y3="-3.024855"
                        z3="0.354918"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.518228"
                        y3="-2.409929"
                        z3="-0.327965"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.847115"
                        y3="-3.208707"
                        z3="1.62697"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.508047"
                        y3="-2.27119"
                        z3="0.584182"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.850714"
                        y3="-1.637806"
                        z3="0.524121"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.867216"
                        y3="-0.283456"
                        z3="1.194823"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.212836"
                        y3="0.792316"
                        z3="0.602212"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.503109"
                        y3="-0.089713"
                        z3="2.413298"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.196883"
                        y3="2.035327"
                        z3="1.212409"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.489451"
                        y3="1.15493"
                        z3="3.028934"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.837687"
                        y3="2.220722"
                        z3="2.430068"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.281393"
                        y3="0.828575"
                        z3="-2.617812"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.258708"
                        y3="-0.251492"
                        z3="0.099518"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.193577"
                        y3="3.231424"
                        z3="0.37143"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.378234"
                        y3="2.016862"
                        z3="0.830009"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.750319"
                        y3="1.960638"
                        z3="1.509904"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.04425"
                        y3="0.924974"
                        z3="-1.700593"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.169131"
                        y3="2.549252"
                        z3="-1.032747"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.239456"
                        y3="1.196189"
                        z3="0.01945"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.971402"
                        y3="0.900155"
                        z3="-1.560954"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.556767"
                        y3="2.548306"
                        z3="-1.949523"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.055599"
                        y3="3.690636"
                        z3="-3.196547"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.007122"
                        y3="4.167447"
                        z3="-1.512056"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.489204"
                        y3="4.238378"
                        z3="-3.418884"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.358667"
                        y3="3.462059"
                        z3="-2.312111"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.45568"
                        y3="4.719104"
                        z3="-1.736595"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.416516"
                        y3="-4.102883"
                        z3="0.433884"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.888798"
                        y3="-3.695048"
                        z3="-1.200736"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.546764"
                        y3="-2.106185"
                        z3="-1.361051"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.376575"
                        y3="-3.636687"
                        z3="2.497753"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.599996"
                        y3="-2.290198"
                        z3="0.979967"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.127065"
                        y3="-1.535778"
                        z3="-0.527271"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.703648"
                        y3="0.651865"
                        z3="-0.344358"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.011729"
                        y3="-0.919162"
                        z3="2.889655"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.683383"
                        y3="2.860977"
                        z3="0.736877"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.988232"
                        y3="1.289515"
                        z3="3.979795"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.82748"
                        y3="3.191026"
                        z3="2.908876"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.8017,-2.1991,-.0735;.9794,-1.3505,-1.9748;-2.1036,-2.7586,1.7772;1.8411,1.3127,-.536;2.7762,1.0016,-1.6647;2.4879,-.0611,-.64;2.324,2.173,.6061;.3727,1.4942,-.8343;4.1439,1.576,-1.7584;1.6771,-1.2451,-.9986;4.4221,2.837,-2.0914;5.8347,3.3277,-2.1897;3.3688,3.8565,-2.4019;.9358,-3.3355,-.1719;-.4207,-3.0249,.3549;-1.5182,-2.4099,-.328;-.8471,-3.2087,1.627;-2.508,-2.2712,.5842;-3.8507,-1.6378,.5241;-3.8672,-.2835,1.1948;-3.2128,.7923,.6022;-4.5031,-.0897,2.4133;-3.1969,2.0353,1.2124;-4.4895,1.1549,3.0289;-3.8377,2.2207,2.4301;2.2814,.8286,-2.6178;3.2587,-.2515,.0995;2.1936,3.2314,.3714;3.3782,2.0169,.83;1.7503,1.9606,1.5099;.0442,.925,-1.7006;.1691,2.5493,-1.0327;-.2395,1.1962,.0194;4.9714,.9002,-1.561;6.5568,2.5483,-1.9495;6.0556,3.6906,-3.1965;6.0071,4.1674,-1.5121;3.4892,4.2384,-3.4189;2.3587,3.4621,-2.3121;3.4557,4.7191,-1.7366;1.4165,-4.1029,.4339;.8888,-3.695,-1.2007;-1.5468,-2.1062,-1.3611;-.3766,-3.6367,2.4978;-4.6,-2.2902,.98;-4.1271,-1.5358,-.5273;-2.7036,.6519,-.3444;-5.0117,-.9192,2.8897;-2.6834,2.861,.7369;-4.9882,1.2895,3.9798;-3.8275,3.191,2.9089;</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">1511</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">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1139</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2138.0337281942 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.435e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.383 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">0.283 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.671 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="1.80172504"
                                 y3="-2.19905677"
                                 z3="-0.07348172">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.97940375"
                                 y3="-1.3505238"
                                 z3="-1.97476007">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.10362166"
                                 y3="-2.75859764"
                                 z3="1.77715487">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.84108124"
                                 y3="1.31270591"
                                 z3="-0.53597544">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.77615238"
                                 y3="1.00159594"
                                 z3="-1.66469665">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.48786267"
                                 y3="-0.06110696"
                                 z3="-0.63997699">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.32398259"
                                 y3="2.17303061"
                                 z3="0.60612451">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.37274255"
                                 y3="1.4941964"
                                 z3="-0.83433793">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.14393788"
                                 y3="1.57603058"
                                 z3="-1.75839899">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.67708633"
                                 y3="-1.24510764"
                                 z3="-0.99862541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.42205176"
                                 y3="2.83703221"
                                 z3="-2.09136045">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.83469857"
                                 y3="3.32765481"
                                 z3="-2.18966275">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.36877172"
                                 y3="3.85654875"
                                 z3="-2.40193446">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.93575745"
                                 y3="-3.33549041"
                                 z3="-0.17188068">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.42069007"
                                 y3="-3.0248548"
                                 z3="0.35491841">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.51822839"
                                 y3="-2.4099291"
                                 z3="-0.32796525">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.8471146"
                                 y3="-3.20870725"
                                 z3="1.62697023">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.50804729"
                                 y3="-2.27118973"
                                 z3="0.58418174">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.85071413"
                                 y3="-1.63780613"
                                 z3="0.5241213">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.86721561"
                                 y3="-0.28345563"
                                 z3="1.19482271">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.21283556"
                                 y3="0.79231585"
                                 z3="0.60221177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.5031094"
                                 y3="-0.08971257"
                                 z3="2.41329786">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.19688266"
                                 y3="2.03532671"
                                 z3="1.21240943">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.4894514"
                                 y3="1.15492996"
                                 z3="3.02893408">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.83768693"
                                 y3="2.22072215"
                                 z3="2.43006837">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.28139344"
                                 y3="0.82857525"
                                 z3="-2.61781158">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.25870772"
                                 y3="-0.25149232"
                                 z3="0.09951836">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.1935766"
                                 y3="3.23142361"
                                 z3="0.37143043">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.37823388"
                                 y3="2.01686241"
                                 z3="0.83000856">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.75031941"
                                 y3="1.9606384"
                                 z3="1.50990352">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.0442505"
                                 y3="0.92497436"
                                 z3="-1.70059321">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.16913119"
                                 y3="2.54925226"
                                 z3="-1.03274724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.23945648"
                                 y3="1.19618885"
                                 z3="0.01945019">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.97140228"
                                 y3="0.90015494"
                                 z3="-1.56095443">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.55676656"
                                 y3="2.54830564"
                                 z3="-1.94952251">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.05559906"
                                 y3="3.69063596"
                                 z3="-3.19654703">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.00712184"
                                 y3="4.16744742"
                                 z3="-1.51205613">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.48920354"
                                 y3="4.23837842"
                                 z3="-3.41888416">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.35866692"
                                 y3="3.46205881"
                                 z3="-2.31211144">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.45568015"
                                 y3="4.71910382"
                                 z3="-1.73659503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.41651572"
                                 y3="-4.10288314"
                                 z3="0.43388448">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.88879786"
                                 y3="-3.69504774"
                                 z3="-1.20073623">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.54676422"
                                 y3="-2.10618514"
                                 z3="-1.36105062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.37657459"
                                 y3="-3.63668677"
                                 z3="2.49775322">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.59999557"
                                 y3="-2.29019846"
                                 z3="0.97996739">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.12706469"
                                 y3="-1.53577774"
                                 z3="-0.52727109">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.70364751"
                                 y3="0.6518652"
                                 z3="-0.34435804">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.01172887"
                                 y3="-0.91916175"
                                 z3="2.88965492">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.68338264"
                                 y3="2.86097662"
                                 z3="0.73687749">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.98823174"
                                 y3="1.2895146"
                                 z3="3.97979514">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.82748004"
                                 y3="3.19102595"
                                 z3="2.90887649">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26O3">
                           <atomArray count="22 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2335999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.8017,-2.1991,-.0735;.9794,-1.3505,-1.9748;-2.1036,-2.7586,1.7772;1.8411,1.3127,-.536;2.7762,1.0016,-1.6647;2.4879,-.0611,-.64;2.324,2.173,.6061;.3727,1.4942,-.8343;4.1439,1.576,-1.7584;1.6771,-1.2451,-.9986;4.4221,2.837,-2.0914;5.8347,3.3277,-2.1897;3.3688,3.8565,-2.4019;.9358,-3.3355,-.1719;-.4207,-3.0249,.3549;-1.5182,-2.4099,-.328;-.8471,-3.2087,1.627;-2.508,-2.2712,.5842;-3.8507,-1.6378,.5241;-3.8672,-.2835,1.1948;-3.2128,.7923,.6022;-4.5031,-.0897,2.4133;-3.1969,2.0353,1.2124;-4.4895,1.1549,3.0289;-3.8377,2.2207,2.4301;2.2814,.8286,-2.6178;3.2587,-.2515,.0995;2.1936,3.2314,.3714;3.3782,2.0169,.83;1.7503,1.9606,1.5099;.0443,.925,-1.7006;.1691,2.5493,-1.0327;-.2395,1.1962,.0195;4.9714,.9002,-1.561;6.5568,2.5483,-1.9495;6.0556,3.6906,-3.1965;6.0071,4.1674,-1.5121;3.4892,4.2384,-3.4189;2.3587,3.4621,-2.3121;3.4557,4.7191,-1.7366;1.4165,-4.1029,.4339;.8888,-3.695,-1.2007;-1.5468,-2.1062,-1.3611;-.3766,-3.6367,2.4978;-4.6,-2.2902,.98;-4.1271,-1.5358,-.5273;-2.7036,.6519,-.3444;-5.0117,-.9192,2.8897;-2.6834,2.861,.7369;-4.9882,1.2895,3.9798;-3.8275,3.191,2.9089;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.801725"
                        y3="-2.199057"
                        z3="-0.073482"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.979404"
                        y3="-1.350524"
                        z3="-1.97476"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.103622"
                        y3="-2.758598"
                        z3="1.777155"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.841081"
                        y3="1.312706"
                        z3="-0.535975"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.776152"
                        y3="1.001596"
                        z3="-1.664697"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.487863"
                        y3="-0.061107"
                        z3="-0.639977"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.323983"
                        y3="2.173031"
                        z3="0.606125"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.372743"
                        y3="1.494196"
                        z3="-0.834338"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.143938"
                        y3="1.576031"
                        z3="-1.758399"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.677086"
                        y3="-1.245108"
                        z3="-0.998625"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.422052"
                        y3="2.837032"
                        z3="-2.09136"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.834699"
                        y3="3.327655"
                        z3="-2.189663"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.368772"
                        y3="3.856549"
                        z3="-2.401934"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.935757"
                        y3="-3.33549"
                        z3="-0.171881"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.42069"
                        y3="-3.024855"
                        z3="0.354918"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.518228"
                        y3="-2.409929"
                        z3="-0.327965"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.847115"
                        y3="-3.208707"
                        z3="1.62697"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.508047"
                        y3="-2.27119"
                        z3="0.584182"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.850714"
                        y3="-1.637806"
                        z3="0.524121"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.867216"
                        y3="-0.283456"
                        z3="1.194823"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.212836"
                        y3="0.792316"
                        z3="0.602212"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.503109"
                        y3="-0.089713"
                        z3="2.413298"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.196883"
                        y3="2.035327"
                        z3="1.212409"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.489451"
                        y3="1.15493"
                        z3="3.028934"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.837687"
                        y3="2.220722"
                        z3="2.430068"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.281393"
                        y3="0.828575"
                        z3="-2.617812"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.258708"
                        y3="-0.251492"
                        z3="0.099518"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.193577"
                        y3="3.231424"
                        z3="0.37143"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.378234"
                        y3="2.016862"
                        z3="0.830009"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.750319"
                        y3="1.960638"
                        z3="1.509904"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.04425"
                        y3="0.924974"
                        z3="-1.700593"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.169131"
                        y3="2.549252"
                        z3="-1.032747"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.239456"
                        y3="1.196189"
                        z3="0.01945"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.971402"
                        y3="0.900155"
                        z3="-1.560954"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.556767"
                        y3="2.548306"
                        z3="-1.949523"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.055599"
                        y3="3.690636"
                        z3="-3.196547"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.007122"
                        y3="4.167447"
                        z3="-1.512056"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.489204"
                        y3="4.238378"
                        z3="-3.418884"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.358667"
                        y3="3.462059"
                        z3="-2.312111"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.45568"
                        y3="4.719104"
                        z3="-1.736595"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.416516"
                        y3="-4.102883"
                        z3="0.433884"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.888798"
                        y3="-3.695048"
                        z3="-1.200736"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.546764"
                        y3="-2.106185"
                        z3="-1.361051"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.376575"
                        y3="-3.636687"
                        z3="2.497753"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.599996"
                        y3="-2.290198"
                        z3="0.979967"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.127065"
                        y3="-1.535778"
                        z3="-0.527271"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.703648"
                        y3="0.651865"
                        z3="-0.344358"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.011729"
                        y3="-0.919162"
                        z3="2.889655"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.683383"
                        y3="2.860977"
                        z3="0.736877"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.988232"
                        y3="1.289515"
                        z3="3.979795"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.82748"
                        y3="3.191026"
                        z3="2.908876"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26O3">
                  <atomArray count="22 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2335999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3">
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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1079.73157604</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2138.03372819</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3217.76530424</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5714.42444348</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2496.65913924</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2154.64726753</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1074.91569148</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00448024</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">91.000088075475</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">91.000088075475</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">182.000176150949</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.467362389315</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
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18.0151 18.1115 18.1820 18.3023 18.4244 18.6936 18.8244 19.0042 19.1076 19.2202 19.5153 19.6079 19.7181 19.8852 19.9811 20.0160 20.1112 20.4330 20.5748 20.6756 20.6859 20.8491 21.0060 21.1469 21.2412 21.4478 21.5503 21.7285 21.7374 21.9454 22.0595 22.1577 22.2937 22.3746 22.7169 22.7777 23.0249 23.2495 23.3474 23.5433 23.6820 23.8035 23.9697 24.1443 24.1997 24.4415 24.5888 24.8028 24.8295 24.9622 25.0281 25.1135 25.3602 25.6408 25.7955 25.8294 26.0181 26.1916 26.3354 26.6487 26.7798 26.9856 27.0479 27.2390 27.3736 27.6348 27.7100 27.8041 27.8881 27.9648 28.2487 28.2792 28.4574 28.4957 28.6252 28.8125 28.8832 28.9714 29.1422 29.1980 29.2649 29.3071 29.4596 29.5574 29.6239 29.8283 29.8655 29.9587 30.0190 30.1972 30.2531 30.5298 30.6069 30.7489 30.8142 31.0520 31.1289 31.2013 31.3592 31.5818 31.6582 31.7503 31.8847 32.0933 32.1979 32.2896 32.5564 32.8311 32.8944 32.9954 33.0418 33.1484 33.3147 33.4908 33.5358 33.8505 34.0256 34.1052 34.1462 34.4091 34.5393 34.7023 34.7936 34.9193 35.0731 35.1992 35.4017 35.5535 35.6541 35.7867 35.8743 35.9550 36.0072 36.2913 36.4418 36.4681 36.6912 36.8037 36.9464 37.0644 37.2151 37.3089 37.4519 37.6328 37.8077 37.9307 38.0547 38.1241 38.1584 38.4821 38.5657 38.6396 38.8002 38.9667 39.0984 39.2024 39.2823 39.3547 39.4485 39.7730 39.9264 40.0072 40.1193 40.2431 40.3043 40.5207 40.6071 40.9235 40.9673 41.1110 41.2166 41.2853 41.4075 41.5859 41.6016 41.8213 41.8894 41.9462 42.2442 42.3838 42.4168 42.4976 42.6153 42.7390 42.7975 42.8550 43.1074 43.2612 43.4542 43.5121 43.5847 43.7081 43.9099 44.0095 44.1316 44.1662 44.3707 44.7459 44.8855 45.0383 45.2016 45.2636 45.2935 45.3556 45.6366 45.6650 45.9112 45.9361 46.0347 46.2510 46.4456 46.4663 46.6009 46.7791 46.9576 47.0129 47.1927 47.2118 47.3491 47.6161 47.8035 47.8873 48.0391 48.3648 48.5692 48.7142 49.0086 49.0816 49.1825 49.2013 49.4636 49.7420 49.8360 49.9445 50.1123 50.1744 50.4877 50.7284 50.8224 50.9337 51.2323 51.6399 51.9768 52.1270 52.4834 52.7002 52.8388 53.1334 53.2520 53.6515 53.7937 54.3061 54.5816 54.6286 54.8294 55.2682 55.6129 55.7803 55.8253 56.1131 56.4243 56.5174 56.5605 56.9134 57.3269 57.3515 57.4593 57.6593 58.0164 58.1300 58.3573 58.4714 58.9331 59.1102 59.4097 59.4464 59.9189 59.9952 60.2868 60.6252 60.8812 61.0363 61.4363 61.4986 61.7122 61.9076 62.1010 62.4411 62.5348 62.7521 63.0158 63.2287 63.2894 63.6338 63.8847 64.2926 64.8310 65.1636 65.2425 65.3343 65.9640 66.2318 66.6616 66.9031 67.0361 67.1566 67.5419 67.6306 67.7678 68.1382 68.5375 68.9300 69.0922 69.3710 69.5524 69.9354 70.1209 70.1691 70.2800 70.5669 70.8377 70.9240 71.0392 71.2574 71.4600 71.8935 72.1607 72.3000 72.5405 72.8393 72.9165 72.9547 73.2824 73.3617 73.8498 73.9067 74.2521 74.4378 74.6879 74.7781 74.9919 75.1567 75.3557 75.5309 75.8943 76.0101 76.1844 76.2465 76.4388 76.5946 76.7101 77.0328 77.3028 77.3425 77.5788 77.6458 77.8053 77.8424 77.9843 78.2595 78.3871 78.4799 78.5409 78.7667 78.8170 79.1029 79.1802 79.2694 79.3927 79.4877 79.5303 79.6189 79.9022 79.9747 80.0988 80.1680 80.3675 80.5221 80.7773 80.8870 81.0270 81.3181 81.3403 81.5966 81.7410 81.8900 82.0623 82.2175 82.3206 82.4142 82.5605 82.6591 82.6900 82.8964 83.0005 83.1468 83.3521 83.3595 83.4448 83.6381 83.6497 83.8643 84.0136 84.1718 84.2582 84.4944 84.5249 84.6018 84.6743 84.9084 85.1095 85.1765 85.2504 85.4099 85.6044 85.7063 85.8006 85.9318 86.0194 86.1575 86.2926 86.4346 86.4409 86.5529 86.7179 86.7372 86.8331 87.0098 87.2071 87.2552 87.4351 87.6409 87.8710 87.9344 88.1210 88.2149 88.3435 88.6668 88.7656 88.8375 88.9634 88.9835 89.0336 89.2669 89.4153 89.4458 89.6367 89.7977 89.9293 90.0177 90.1458 90.3685 90.4266 90.6310 90.7302 91.0157 91.1310 91.2072 91.3701 91.4899 91.7310 91.7569 92.0231 92.0499 92.2299 92.2696 92.4874 92.5526 92.6378 92.7382 92.9112 93.0108 93.1752 93.2352 93.2801 93.3817 93.5664 93.6749 93.8124 93.9055 94.0032 94.0562 94.1581 94.2930 94.4214 94.5901 94.8162 94.9545 95.0493 95.1570 95.3675 95.4390 95.5019 95.5273 95.7086 95.9022 96.1282 96.2586 96.5379 96.5510 96.6458 96.7430 96.8802 96.9757 97.2114 97.2937 97.5087 97.6764 97.7912 97.8591 97.9918 98.1164 98.2042 98.3299 98.4231 98.5561 98.6145 98.9127 98.9422 98.9849 99.1267 99.2517 99.3890 99.4343 99.7456 99.8109 100.0033 100.0800 100.3086 100.3790 100.5318 100.6715 100.7366 101.1505 101.3165 101.5478 101.6344 101.7443 102.0879 102.1586 102.2706 102.4170 102.6714 102.7010 102.9549 103.0740 103.2145 103.2954 103.4085 103.6846 103.8450 103.9639 104.1609 104.2831 104.6111 104.8664 105.0398 105.1807 105.2855 105.4826 105.5925 105.6931 105.8218 106.0400 106.1775 106.2211 106.3717 106.4440 106.6665 106.9321 107.0712 107.2379 107.2904 107.3522 107.5086 107.7010 108.0325 108.0778 108.2033 108.4578 108.5097 108.5583 108.8363 108.8966 108.9883 109.1962 109.2677 109.4615 109.5223 109.6913 109.7358 110.0048 110.1344 110.2362 110.3819 110.5386 110.7167 110.8405 110.8751 111.0679 111.3106 111.3629 111.4332 111.6153 111.8148 112.0796 112.3529 112.3859 112.5837 112.8461 112.8885 112.9756 113.0042 113.2558 113.3691 113.5274 113.7290 113.8942 114.1829 114.3981 114.5841 114.7012 114.7562 114.8572 114.9863 115.0627 115.2737 115.4865 115.5676 115.8265 115.9415 116.0297 116.1439 116.2906 116.5346 116.5665 116.7001 116.7667 117.0839 117.2584 117.3133 117.3984 117.4970 117.6245 117.7696 117.8248 118.0311 118.1736 118.2626 118.3861 118.4942 118.6246 118.6962 118.9599 119.1115 119.2459 119.3347 119.4540 119.5709 119.9800 120.1008 120.2629 120.4085 120.5055 120.6336 120.6867 120.9770 121.0480 121.1365 121.3721 121.4995 121.7594 121.8991 122.1651 122.7181 122.8733 122.9698 123.2112 123.2223 123.7023 123.7641 123.9857 124.2568 124.4751 125.1806 125.2121 125.3252 125.4201 125.7575 125.9052 126.2724 126.3386 126.4349 126.5011 126.6613 127.0772 127.3184 127.6402 128.1716 128.4148 128.5873 128.9050 129.0159 129.0408 129.0915 129.2267 129.5862 129.7843 129.9991 130.2657 130.3216 130.5195 130.7637 130.9691 131.1289 131.2245 131.3302 131.4630 131.6567 131.8837 132.1441 132.4011 132.5567 132.6899 133.2408 133.3388 133.5061 133.6365 133.7806 134.2723 134.3670 134.5621 134.7756 134.9575 135.1063 135.2368 135.3911 135.9177 136.1309 136.3310 136.4751 136.7862 137.0500 137.2033 138.3114 138.4693 138.8259 138.9505 139.0327 139.1904 139.4438 139.8884 140.2486 140.3400 140.7120 141.2081 141.2864 141.3494 141.3964 141.7157 142.2344 142.3513 142.5788 142.8926 143.0254 143.2417 143.4254 143.6675 144.0650 144.4101 144.5029 144.6186 144.7436 144.9796 145.1291 145.2970 145.4569 145.5100 145.6259 145.9638 146.0091 146.4729 146.9399 147.1713 147.2539 147.4058 147.5798 148.0081 148.1883 148.4433 148.6355 148.7805 148.8898 149.0827 149.3407 149.5046 149.5340 149.7704 150.0888 150.1536 150.3471 150.5770 150.8282 150.9651 151.3129 151.6287 151.9406 152.0238 152.1698 152.3821 152.5709 152.8523 152.9174 153.2645 153.3828 153.9216 154.1677 154.6109 154.7354 154.8154 155.1139 155.7553 155.9339 156.5721 156.6867 156.7699 157.4038 157.7065 157.8078 158.3049 158.3823 158.9048 159.1297 159.2772 159.5471 159.9694 160.1666 160.3994 161.0518 161.2353 161.2987 161.4803 162.0913 162.3637 162.6964 163.6382 164.5538 165.1994 166.0218 168.1556 168.5555 169.2111 170.1242 171.9610 172.5586 173.5223 176.2485 179.0296 179.2256 179.9676 182.1986 184.6528 185.4398 186.2831 187.0707 188.8513 189.2233 189.5416 190.1849 192.6892 194.0059 196.5872 199.5139 201.6799 204.5161 205.1060 206.9443 618.7012 621.5904 622.7875 627.1581 630.7032 632.7635 634.9282 635.4883 636.5381 637.2226 638.6467 638.8152 640.1865 641.3921 642.9097 643.1665 644.8543 648.3802 650.7548 651.5081 652.1745 659.5546 1200.4645 1206.3471 1210.4495</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="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.259283 -0.400535 -0.249057 0.089208 -0.022383 -0.093063 -0.251302 -0.302369 -0.195224 0.366529 -0.019200 -0.210471 -0.247376 0.045803 -0.053996 -0.291032 -0.032279 0.240777 -0.137298 0.086460 -0.190209 -0.147530 -0.127545 -0.121811 -0.131886 0.108259 0.080098 0.081816 0.084008 0.101133 0.103876 0.083133 0.097977 0.088607 0.079037 0.086278 0.083959 0.098467 0.084375 0.088261 0.098567 0.113646 0.147482 0.133967 0.095973 0.112582 0.127458 0.104847 0.124329 0.123043 0.123893</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">8.2593 8.4005 8.2491 5.9108 6.0224 6.0931 6.2513 6.3024 6.1952 5.6335 6.0192 6.2105 6.2474 5.9542 6.0540 6.2910 6.0323 5.7592 6.1373 5.9135 6.1902 6.1475 6.1275 6.1218 6.1319 0.8917 0.9199 0.9182 0.9160 0.8989 0.8961 0.9169 0.9020 0.9114 0.9210 0.9137 0.9160 0.9015 0.9156 0.9117 0.9014 0.8864 0.8525 0.8660 0.9040 0.8874 0.8725 0.8952 0.8757 0.8770 0.8761</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">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 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.2593 -0.4005 -0.2491 0.0892 -0.0224 -0.0931 -0.2513 -0.3024 -0.1952 0.3665 -0.0192 -0.2105 -0.2474 0.0458 -0.0540 -0.2910 -0.0323 0.2408 -0.1373 0.0865 -0.1902 -0.1475 -0.1275 -0.1218 -0.1319 0.1083 0.0801 0.0818 0.0840 0.1011 0.1039 0.0831 0.0980 0.0886 0.0790 0.0863 0.0840 0.0985 0.0844 0.0883 0.0986 0.1136 0.1475 0.1340 0.0960 0.1126 0.1275 0.1048 0.1243 0.1230 0.1239</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.1319 2.1043 2.3133 3.7295 3.8161 3.8493 3.9014 3.9077 3.8689 4.2310 3.7351 3.9379 3.9345 3.9057 3.7055 4.0005 4.0011 3.5836 3.8817 3.6293 3.9850 4.0056 3.9611 3.9581 3.9688 1.0256 1.0348 1.0017 1.0076 1.0056 1.0207 1.0038 0.9992 1.0135 1.0105 0.9982 0.9989 1.0041 1.0099 0.9983 0.9967 1.0060 1.0222 1.0074 1.0143 1.0057 0.9990 1.0121 1.0011 1.0005 0.9998</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.1319 2.1043 2.3133 3.7295 3.8161 3.8493 3.9014 3.9077 3.8689 4.2310 3.7351 3.9379 3.9345 3.9057 3.7055 4.0005 4.0011 3.5836 3.8817 3.6293 3.9850 4.0056 3.9611 3.9581 3.9688 1.0256 1.0348 1.0017 1.0076 1.0056 1.0207 1.0038 0.9992 1.0135 1.0105 0.9982 0.9989 1.0041 1.0099 0.9983 0.9967 1.0060 1.0222 1.0074 1.0143 1.0057 0.9990 1.0121 1.0011 1.0005 0.9998</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 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="53">1.1753 0.8887 1.9497 1.1493 1.0715 0.9397 0.8549 0.9329 0.9504 0.9417 0.9468 0.9984 1.0356 1.0169 0.9903 0.9933 0.9928 0.9871 0.9857 0.9944 1.8607 1.0017 0.9679 0.9546 0.9976 0.9829 0.9846 0.9841 1.0011 0.9903 0.9032 0.9908 1.0298 1.2277 1.6673 1.6343 0.9505 0.9818 0.9024 0.8662 1.0190 1.0325 1.3645 1.3930 1.4647 0.9689 1.4485 0.9745 1.4236 0.9754 1.4394 0.9769 0.9748</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.025324519</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1079.756900561534</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">16.74582 -16.53283 0.21299 24.20921 -23.86722 0.34199 -6.76928 7.18330 0.41402</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.57770</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.46839</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
