<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O N C C C C C C C C C C C C C C C C C C C C C C 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="49">1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.50154"
                        y3="1.66537"
                        z3="0.751616"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.705083"
                        y3="2.584767"
                        z3="-1.270586"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.048948"
                        y3="-2.590055"
                        z3="-0.785804"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.747008"
                        y3="1.696161"
                        z3="3.163755"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.474579"
                        y3="1.071218"
                        z3="-1.314815"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.805071"
                        y3="2.4039"
                        z3="-0.726418"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.619467"
                        y3="1.616555"
                        z3="-0.168427"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.912243"
                        y3="0.954525"
                        z3="-2.712596"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.315201"
                        y3="-0.139267"
                        z3="-0.97177"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.983833"
                        y3="2.542488"
                        z3="0.212747"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.59718"
                        y3="3.676499"
                        z3="-1.513632"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.221799"
                        y3="2.020537"
                        z3="-0.337164"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.889676"
                        y3="1.948232"
                        z3="0.707146"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.649074"
                        y3="1.003224"
                        z3="-0.194699"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.351594"
                        y3="1.805027"
                        z3="2.089279"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.480402"
                        y3="-0.367281"
                        z3="-0.037618"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.501626"
                        y3="1.507399"
                        z3="-1.165391"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.192318"
                        y3="-1.231832"
                        z3="-0.855786"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.198917"
                        y3="0.62839"
                        z3="-1.982203"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.053273"
                        y3="-0.740304"
                        z3="-1.829369"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.863268"
                        y3="-3.205599"
                        z3="0.428825"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.598235"
                        y3="-2.853446"
                        z3="1.554132"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.950074"
                        y3="-4.248427"
                        z3="0.473503"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.402006"
                        y3="-3.555433"
                        z3="2.734524"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.774287"
                        y3="-4.949893"
                        z3="1.657931"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.492771"
                        y3="-4.603501"
                        z3="2.793846"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.807939"
                        y3="1.144019"
                        z3="0.78888"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.7351"
                        y3="0.818382"
                        z3="-3.417283"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.270856"
                        y3="0.074706"
                        z3="-2.790591"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.337289"
                        y3="1.810801"
                        z3="-3.050658"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.644105"
                        y3="-0.160283"
                        z3="0.064975"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.746762"
                        y3="-1.053805"
                        z3="-1.149573"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.203525"
                        y3="-0.177429"
                        z3="-1.605566"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.095513"
                        y3="1.702286"
                        z3="0.894862"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.91245"
                        y3="2.640533"
                        z3="-0.353127"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.874618"
                        y3="3.441813"
                        z3="0.821292"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.394304"
                        y3="4.510044"
                        z3="-0.838879"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.515723"
                        y3="3.913997"
                        z3="-2.05432"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.793902"
                        y3="3.641462"
                        z3="-2.242576"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.076729"
                        y3="2.985305"
                        z3="0.410182"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.803817"
                        y3="-0.752949"
                        z3="0.71623"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.620002"
                        y3="2.57665"
                        z3="-1.284244"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.864123"
                        y3="1.011699"
                        z3="-2.744014"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.599401"
                        y3="-1.427565"
                        z3="-2.462665"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.319718"
                        y3="-2.04683"
                        z3="1.517612"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.388061"
                        y3="-4.512803"
                        z3="-0.413128"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.972648"
                        y3="-3.281235"
                        z3="3.612026"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.064834"
                        y3="-5.766269"
                        z3="1.690816"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.349041"
                        y3="-5.147714"
                        z3="3.717476"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C22H23NO3">
                  <atomArray count="22 23 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.5015,1.6654,.7516;.7051,2.5848,-1.2706;-2.0489,-2.5901,-.7858;-1.747,1.6962,3.1638;3.4746,1.0712,-1.3148;3.8051,2.4039,-.7264;2.6195,1.6166,-.1684;2.9122,.9545,-2.7126;4.3152,-.1393,-.9718;4.9838,2.5425,.2127;3.5972,3.6765,-1.5136;1.2218,2.0205,-.3372;-.8897,1.9482,.7071;-1.6491,1.0032,-.1947;-1.3516,1.805,2.0893;-1.4804,-.3673,-.0376;-2.5016,1.5074,-1.1654;-2.1923,-1.2318,-.8558;-3.1989,.6284,-1.9822;-3.0533,-.7403,-1.8294;-1.8633,-3.2056,.4288;-2.5982,-2.8534,1.5541;-.9501,-4.2484,.4735;-2.402,-3.5554,2.7345;-.7743,-4.9499,1.6579;-1.4928,-4.6035,2.7938;2.8079,1.144,.7889;3.7351,.8184,-3.4173;2.2709,.0747,-2.7906;2.3373,1.8108,-3.0507;4.6441,-.1603,.065;3.7468,-1.0538,-1.1496;5.2035,-.1774,-1.6056;5.0955,1.7023,.8949;5.9124,2.6405,-.3531;4.8746,3.4418,.8213;3.3943,4.51,-.8389;4.5157,3.914,-2.0543;2.7939,3.6415,-2.2426;-1.0767,2.9853,.4102;-.8038,-.7529,.7162;-2.62,2.5766,-1.2842;-3.8641,1.0117,-2.744;-3.5994,-1.4276,-2.4627;-3.3197,-2.0468,1.5176;-.3881,-4.5128,-.4131;-2.9726,-3.2812,3.612;-.0648,-5.7663,1.6908;-1.349,-5.1477,3.7175;</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">1527</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">186</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1128</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2249.5500153898 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">7.089e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.565 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">0.241 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.812 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="0.50153992"
                                 y3="1.66536974"
                                 z3="0.75161634">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.70508343"
                                 y3="2.58476727"
                                 z3="-1.27058608">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.04894778"
                                 y3="-2.59005468"
                                 z3="-0.78580394">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.74700767"
                                 y3="1.69616143"
                                 z3="3.16375503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.4745787"
                                 y3="1.07121817"
                                 z3="-1.31481521">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.80507093"
                                 y3="2.40389951"
                                 z3="-0.72641784">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.61946743"
                                 y3="1.61655495"
                                 z3="-0.16842665">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.9122427"
                                 y3="0.95452528"
                                 z3="-2.71259551">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.31520061"
                                 y3="-0.13926739"
                                 z3="-0.97177031">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.98383316"
                                 y3="2.54248844"
                                 z3="0.21274738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.59718024"
                                 y3="3.67649934"
                                 z3="-1.51363164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.22179871"
                                 y3="2.02053668"
                                 z3="-0.33716428">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.88967639"
                                 y3="1.94823245"
                                 z3="0.70714639">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.64907396"
                                 y3="1.00322393"
                                 z3="-0.1946988">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.35159418"
                                 y3="1.80502729"
                                 z3="2.08927897">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.4804016"
                                 y3="-0.36728052"
                                 z3="-0.03761756">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.50162597"
                                 y3="1.50739892"
                                 z3="-1.16539137">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.19231801"
                                 y3="-1.23183229"
                                 z3="-0.85578574">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.19891713"
                                 y3="0.62838968"
                                 z3="-1.98220274">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.05327275"
                                 y3="-0.74030364"
                                 z3="-1.82936914">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.86326833"
                                 y3="-3.20559883"
                                 z3="0.42882511">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.59823527"
                                 y3="-2.85344637"
                                 z3="1.55413207">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.95007414"
                                 y3="-4.24842732"
                                 z3="0.4735032">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.40200588"
                                 y3="-3.55543262"
                                 z3="2.73452357">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.77428691"
                                 y3="-4.9498934"
                                 z3="1.65793076">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.49277144"
                                 y3="-4.60350061"
                                 z3="2.79384611">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.80793911"
                                 y3="1.1440187"
                                 z3="0.7888802">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.73510046"
                                 y3="0.81838154"
                                 z3="-3.41728296">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.27085619"
                                 y3="0.07470582"
                                 z3="-2.79059148">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.33728859"
                                 y3="1.81080086"
                                 z3="-3.05065777">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.64410489"
                                 y3="-0.16028268"
                                 z3="0.06497544">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.74676238"
                                 y3="-1.0538051"
                                 z3="-1.14957276">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.20352537"
                                 y3="-0.1774287"
                                 z3="-1.60556553">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.09551269"
                                 y3="1.70228584"
                                 z3="0.89486187">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.91244991"
                                 y3="2.64053264"
                                 z3="-0.35312731">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.87461788"
                                 y3="3.4418127"
                                 z3="0.82129244">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.39430426"
                                 y3="4.51004363"
                                 z3="-0.83887926">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.51572256"
                                 y3="3.91399736"
                                 z3="-2.05431952">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.79390191"
                                 y3="3.64146197"
                                 z3="-2.24257583">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.07672927"
                                 y3="2.98530458"
                                 z3="0.41018151">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.80381701"
                                 y3="-0.75294853"
                                 z3="0.71623026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.62000159"
                                 y3="2.57665002"
                                 z3="-1.28424387">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.86412324"
                                 y3="1.01169908"
                                 z3="-2.74401373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.59940137"
                                 y3="-1.42756524"
                                 z3="-2.4626649">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.31971754"
                                 y3="-2.04683009"
                                 z3="1.51761216">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.38806109"
                                 y3="-4.51280277"
                                 z3="-0.41312824">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.97264801"
                                 y3="-3.28123525"
                                 z3="3.61202573">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.06483399"
                                 y3="-5.76626924"
                                 z3="1.69081575">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.34904129"
                                 y3="-5.14771353"
                                 z3="3.71747566">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                        </bondArray>
                        <formula concise="C22H23NO3">
                           <atomArray count="22 23 1 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.24029999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.5015,1.6654,.7516;.7051,2.5848,-1.2706;-2.0489,-2.5901,-.7858;-1.747,1.6962,3.1638;3.4746,1.0712,-1.3148;3.8051,2.4039,-.7264;2.6195,1.6166,-.1684;2.9122,.9545,-2.7126;4.3152,-.1393,-.9718;4.9838,2.5425,.2127;3.5972,3.6765,-1.5136;1.2218,2.0205,-.3372;-.8897,1.9482,.7071;-1.6491,1.0032,-.1947;-1.3516,1.805,2.0893;-1.4804,-.3673,-.0376;-2.5016,1.5074,-1.1654;-2.1923,-1.2318,-.8558;-3.1989,.6284,-1.9822;-3.0533,-.7403,-1.8294;-1.8633,-3.2056,.4288;-2.5982,-2.8534,1.5541;-.9501,-4.2484,.4735;-2.402,-3.5554,2.7345;-.7743,-4.9499,1.6579;-1.4928,-4.6035,2.7938;2.8079,1.144,.7889;3.7351,.8184,-3.4173;2.2709,.0747,-2.7906;2.3373,1.8108,-3.0507;4.6441,-.1603,.065;3.7468,-1.0538,-1.1496;5.2035,-.1774,-1.6056;5.0955,1.7023,.8949;5.9124,2.6405,-.3531;4.8746,3.4418,.8213;3.3943,4.51,-.8389;4.5157,3.914,-2.0543;2.7939,3.6415,-2.2426;-1.0767,2.9853,.4102;-.8038,-.7529,.7162;-2.62,2.5767,-1.2842;-3.8641,1.0117,-2.744;-3.5994,-1.4276,-2.4627;-3.3197,-2.0468,1.5176;-.3881,-4.5128,-.4131;-2.9726,-3.2812,3.612;-.0648,-5.7663,1.6908;-1.349,-5.1477,3.7175;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.50154"
                        y3="1.66537"
                        z3="0.751616"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.705083"
                        y3="2.584767"
                        z3="-1.270586"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.048948"
                        y3="-2.590055"
                        z3="-0.785804"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.747008"
                        y3="1.696161"
                        z3="3.163755"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.474579"
                        y3="1.071218"
                        z3="-1.314815"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.805071"
                        y3="2.4039"
                        z3="-0.726418"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.619467"
                        y3="1.616555"
                        z3="-0.168427"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.912243"
                        y3="0.954525"
                        z3="-2.712596"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.315201"
                        y3="-0.139267"
                        z3="-0.97177"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.983833"
                        y3="2.542488"
                        z3="0.212747"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.59718"
                        y3="3.676499"
                        z3="-1.513632"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.221799"
                        y3="2.020537"
                        z3="-0.337164"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.889676"
                        y3="1.948232"
                        z3="0.707146"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.649074"
                        y3="1.003224"
                        z3="-0.194699"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.351594"
                        y3="1.805027"
                        z3="2.089279"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.480402"
                        y3="-0.367281"
                        z3="-0.037618"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.501626"
                        y3="1.507399"
                        z3="-1.165391"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.192318"
                        y3="-1.231832"
                        z3="-0.855786"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.198917"
                        y3="0.62839"
                        z3="-1.982203"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.053273"
                        y3="-0.740304"
                        z3="-1.829369"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.863268"
                        y3="-3.205599"
                        z3="0.428825"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.598235"
                        y3="-2.853446"
                        z3="1.554132"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.950074"
                        y3="-4.248427"
                        z3="0.473503"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.402006"
                        y3="-3.555433"
                        z3="2.734524"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.774287"
                        y3="-4.949893"
                        z3="1.657931"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.492771"
                        y3="-4.603501"
                        z3="2.793846"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.807939"
                        y3="1.144019"
                        z3="0.78888"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.7351"
                        y3="0.818382"
                        z3="-3.417283"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.270856"
                        y3="0.074706"
                        z3="-2.790591"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.337289"
                        y3="1.810801"
                        z3="-3.050658"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.644105"
                        y3="-0.160283"
                        z3="0.064975"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.746762"
                        y3="-1.053805"
                        z3="-1.149573"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.203525"
                        y3="-0.177429"
                        z3="-1.605566"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.095513"
                        y3="1.702286"
                        z3="0.894862"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.91245"
                        y3="2.640533"
                        z3="-0.353127"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.874618"
                        y3="3.441813"
                        z3="0.821292"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.394304"
                        y3="4.510044"
                        z3="-0.838879"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.515723"
                        y3="3.913997"
                        z3="-2.05432"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.793902"
                        y3="3.641462"
                        z3="-2.242576"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.076729"
                        y3="2.985305"
                        z3="0.410182"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.803817"
                        y3="-0.752949"
                        z3="0.71623"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.620002"
                        y3="2.57665"
                        z3="-1.284244"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.864123"
                        y3="1.011699"
                        z3="-2.744014"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.599401"
                        y3="-1.427565"
                        z3="-2.462665"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.319718"
                        y3="-2.04683"
                        z3="1.517612"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.388061"
                        y3="-4.512803"
                        z3="-0.413128"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.972648"
                        y3="-3.281235"
                        z3="3.612026"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.064834"
                        y3="-5.766269"
                        z3="1.690816"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.349041"
                        y3="-5.147714"
                        z3="3.717476"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C22H23NO3">
                  <atomArray count="22 23 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.5015,1.6654,.7516;.7051,2.5848,-1.2706;-2.0489,-2.5901,-.7858;-1.747,1.6962,3.1638;3.4746,1.0712,-1.3148;3.8051,2.4039,-.7264;2.6195,1.6166,-.1684;2.9122,.9545,-2.7126;4.3152,-.1393,-.9718;4.9838,2.5425,.2127;3.5972,3.6765,-1.5136;1.2218,2.0205,-.3372;-.8897,1.9482,.7071;-1.6491,1.0032,-.1947;-1.3516,1.805,2.0893;-1.4804,-.3673,-.0376;-2.5016,1.5074,-1.1654;-2.1923,-1.2318,-.8558;-3.1989,.6284,-1.9822;-3.0533,-.7403,-1.8294;-1.8633,-3.2056,.4288;-2.5982,-2.8534,1.5541;-.9501,-4.2484,.4735;-2.402,-3.5554,2.7345;-.7743,-4.9499,1.6579;-1.4928,-4.6035,2.7938;2.8079,1.144,.7889;3.7351,.8184,-3.4173;2.2709,.0747,-2.7906;2.3373,1.8108,-3.0507;4.6441,-.1603,.065;3.7468,-1.0538,-1.1496;5.2035,-.1774,-1.6056;5.0955,1.7023,.8949;5.9124,2.6405,-.3531;4.8746,3.4418,.8213;3.3943,4.51,-.8389;4.5157,3.914,-2.0543;2.7939,3.6415,-2.2426;-1.0767,2.9853,.4102;-.8038,-.7529,.7162;-2.62,2.5766,-1.2842;-3.8641,1.0117,-2.744;-3.5994,-1.4276,-2.4627;-3.3197,-2.0468,1.5176;-.3881,-4.5128,-.4131;-2.9726,-3.2812,3.612;-.0648,-5.7663,1.6908;-1.349,-5.1477,3.7175;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2912</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2477.5885</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1435.2775</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.6s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1132.68440655</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2249.55001539</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3382.23442194</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6008.39275991</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2626.15833797</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03307688</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2260.33704621</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1127.65263966</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00446216</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">93.000020203957</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">93.000020203957</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">186.000040407914</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.659084459179</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1128">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127</array>
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                            dictRef="cc:energy"
                            size="1128"
                            units="nonsi:electronvolt">-525.0980 -524.6635 -523.2879 -392.9388 -283.6045 -282.7705 -281.7115 -281.5508 -281.2928 -280.5115 -280.2591 -280.2489 -280.0018 -279.9550 -279.9311 -279.8737 -279.8720 -279.8236 -279.8136 -279.7798 -279.7345 -279.6388 -279.1289 -279.1285 -279.1140 -279.1118 -34.0076 -32.9607 -31.4235 -28.4557 -27.4051 -27.1722 -26.6665 -25.3551 -24.1439 -23.6965 -23.6757 -23.6124 -23.0849 -22.5471 -22.1220 -21.2917 -20.8009 -20.5340 -19.9631 -19.6482 -19.0518 -18.4862 -18.0589 -17.5086 -16.9198 -16.8745 -16.7587 -16.2699 -16.0734 -16.0229 -15.8298 -15.5548 -15.4951 -14.9450 -14.8484 -14.7781 -14.6184 -14.2975 -14.0715 -14.0340 -13.8427 -13.7204 -13.4676 -13.3042 -13.1897 -13.1519 -12.9807 -12.9154 -12.8308 -12.7362 -12.7137 -12.5267 -12.4452 -12.4294 -12.3460 -12.2719 -12.0135 -11.7198 -11.3949 -11.2761 -10.5976 -9.9457 -9.8167 -9.6701 -9.4406 -9.4112 -8.5197 0.9479 1.4147 1.6825 1.8865 2.0370 2.5433 2.9857 3.1307 3.4964 3.9476 4.0490 4.1010 4.2224 4.4421 4.5057 4.5980 4.7414 4.8620 4.9976 5.1288 5.1981 5.2748 5.3002 5.4294 5.5013 5.7144 5.8969 6.0282 6.1200 6.1390 6.1873 6.2349 6.4057 6.4819 6.5063 6.7160 6.7931 6.9691 7.0650 7.1763 7.3123 7.3712 7.5810 7.5988 7.6285 7.6641 7.7981 7.8822 7.9434 8.0358 8.1093 8.2151 8.3121 8.4406 8.4952 8.5611 8.7322 8.8157 8.9257 8.9866 9.0709 9.3092 9.3910 9.4904 9.6127 9.7273 9.9143 10.1252 10.2834 10.3562 10.3793 10.5832 10.6458 10.7521 10.8348 10.9851 11.0832 11.1695 11.3289 11.4165 11.4680 11.5931 11.7607 11.7958 11.8704 12.1070 12.2394 12.2887 12.3984 12.5632 12.6321 12.6746 12.8321 12.8486 12.9515 13.0748 13.1658 13.2956 13.3275 13.4405 13.5665 13.6717 13.7301 13.8603 13.9494 14.0284 14.1531 14.2068 14.2740 14.2867 14.4568 14.5141 14.5627 14.6627 14.7409 14.8022 14.8493 14.8786 14.9493 15.0015 15.0985 15.2103 15.2258 15.3616 15.4333 15.5788 15.6322 15.6975 15.9225 15.9883 16.0560 16.1375 16.2479 16.4327 16.4908 16.5782 16.6231 16.7762 16.8680 16.9665 17.0167 17.0849 17.2636 17.4061 17.4555 17.6264 17.8984 17.9393 17.9909 18.0791 18.5984 18.7079 18.8384 19.1088 19.3825 19.5747 19.7778 19.8187 19.9635 20.0623 20.1794 20.2522 20.3408 20.4749 20.6537 20.7328 20.7497 20.9204 21.0327 21.1799 21.2549 21.4574 21.5635 21.7541 21.8830 22.0313 22.1155 22.3160 22.5112 22.6329 22.8688 22.9628 23.0455 23.2097 23.3985 23.4202 23.6363 23.7652 23.8481 24.0525 24.1949 24.3772 24.5137 24.6456 24.8028 24.8634 24.9731 25.0420 25.2825 25.3674 25.4994 25.7268 25.9389 26.0603 26.3853 26.4714 26.5748 26.6842 26.9330 26.9856 27.0865 27.3348 27.4722 27.5563 27.7551 27.9222 27.9787 28.2011 28.2808 28.3607 28.5624 28.6342 28.8736 29.0086 29.1111 29.2556 29.3684 29.4420 29.5298 29.6051 29.9223 30.0172 30.1141 30.1672 30.2123 30.3733 30.5132 30.6429 31.1147 31.1575 31.2025 31.3032 31.3751 31.5036 31.9776 32.1050 32.2361 32.2874 32.4228 32.4945 32.6641 32.8140 32.8450 32.9845 33.1183 33.4198 33.5461 33.6885 33.7159 33.9232 34.1819 34.2340 34.2980 34.3678 34.5890 34.7840 34.8228 34.9879 35.1254 35.2304 35.4114 35.6502 35.6784 35.8300 35.8917 36.0072 36.2792 36.3891 36.4815 36.6691 36.9057 36.9179 37.0986 37.2080 37.4045 37.5590 37.6130 37.7791 37.9078 37.9862 38.1068 38.2873 38.3427 38.3995 38.4990 38.5330 38.5763 38.7629 38.8590 38.9375 39.2012 39.2270 39.3882 39.4552 39.5570 39.6801 39.8613 40.0059 40.1102 40.3367 40.5705 40.7036 40.7641 40.8807 41.0390 41.2789 41.4295 41.5185 41.7251 41.9374 42.1538 42.2677 42.3301 42.5109 42.5809 42.6196 42.7618 42.9691 43.1030 43.3568 43.4368 43.4876 43.6727 43.8552 44.0209 44.1046 44.3421 44.3744 44.5077 44.5985 44.6415 44.7672 45.0173 45.1015 45.1251 45.4005 45.5461 45.6481 45.7375 45.8992 45.9581 46.0691 46.1098 46.2855 46.4396 46.5469 46.7082 46.7754 46.8540 46.9965 47.0997 47.2014 47.3360 47.5924 47.8052 48.1895 48.2454 48.4877 48.5561 48.6491 48.8383 48.9033 49.1603 49.2481 49.6813 49.8734 49.9663 50.0662 50.2122 50.5552 50.6025 50.8434 51.1811 51.5912 51.6943 52.0146 52.2056 52.5791 52.7988 52.9928 53.1673 53.3922 53.5339 53.6120 53.7951 53.9723 54.3557 54.4226 54.8509 55.0893 55.2312 55.7102 55.9489 56.1416 56.2468 56.4306 56.6807 56.8472 57.0385 57.0932 57.3078 57.5993 58.0202 58.2562 58.3482 58.5979 58.8453 59.2064 59.3363 59.6482 59.9733 60.3107 60.5775 60.6869 61.0625 61.1606 61.7318 61.9838 62.4383 62.7044 63.0385 63.2762 63.6309 63.8029 64.0052 64.2599 64.3211 64.3613 64.5129 64.9926 65.1900 65.2774 65.4854 65.5102 65.6261 65.8256 65.9607 66.1414 66.4821 66.7096 67.2557 67.3909 67.5036 67.6314 67.8898 68.1862 68.2553 68.5889 68.9453 69.0153 69.2558 69.5875 69.8703 70.1200 70.5700 71.0902 71.6279 71.8135 72.0171 72.0513 72.3737 72.4006 72.4857 72.8250 72.8891 73.0777 73.3920 73.6491 73.9218 74.2003 74.2139 74.6515 74.7509 74.9363 75.0027 75.3818 75.4819 75.7299 75.9561 76.0479 76.1747 76.4264 76.4408 76.5053 76.6744 76.9125 77.1326 77.4708 77.5545 77.6052 77.7121 77.8626 78.0955 78.1865 78.2928 78.3726 78.6680 78.7365 78.7684 79.0664 79.1005 79.3222 79.3650 79.5528 79.5889 79.7174 79.8428 79.8728 80.0245 80.3355 80.4938 80.5955 80.7373 80.8871 81.0676 81.3109 81.3800 81.6272 81.6599 81.8405 81.8975 82.0265 82.1788 82.4635 82.5888 82.6044 82.7381 82.9511 83.1042 83.2738 83.4167 83.6100 83.7234 83.7834 83.9873 84.1955 84.3298 84.4125 84.5703 84.6566 84.7611 84.8019 84.9180 85.0340 85.2502 85.2791 85.5095 85.5851 85.6105 85.6751 85.9088 85.9997 86.2114 86.3166 86.3490 86.4667 86.6749 86.7668 86.8751 86.9925 87.1548 87.3625 87.4431 87.6725 87.8188 87.9149 87.9636 88.1039 88.2001 88.4273 88.4772 88.6946 88.8657 88.9622 89.0176 89.0926 89.1702 89.3803 89.4872 89.6160 89.7041 89.7945 89.9001 89.9495 90.1233 90.5654 90.6860 90.7303 91.0230 91.0847 91.2150 91.4210 91.6468 91.6753 91.8186 92.0225 92.2033 92.3155 92.4063 92.5389 92.5897 92.6720 92.7076 92.7256 92.8741 92.9084 93.2019 93.3870 93.4461 93.5398 93.6235 93.6831 93.7338 93.8734 94.1162 94.1938 94.3284 94.5479 94.6333 94.8143 94.9029 94.9528 95.0632 95.4310 95.5712 95.6909 95.7286 95.8184 95.9337 96.1924 96.3464 96.5103 96.6225 96.7542 96.9013 97.0054 97.1309 97.2391 97.3635 97.4750 97.6800 97.8505 97.9248 98.0148 98.0908 98.3554 98.4052 98.5451 98.7504 98.8863 98.9228 99.0484 99.2020 99.3847 99.4440 99.6301 99.6625 99.8260 99.9281 100.1526 100.3353 100.4894 100.7139 100.7506 100.9494 101.2393 101.5460 101.9476 102.1335 102.2483 102.4608 102.5491 102.5608 102.6250 103.0934 103.2053 103.4380 103.6526 104.1001 104.2380 104.4298 104.4477 104.6448 104.7752 104.9731 105.1030 105.4386 105.4926 105.5278 105.6535 105.6689 105.8079 106.0089 106.0962 106.3571 106.3940 106.4777 106.6253 106.8399 106.9396 106.9874 107.2125 107.4445 107.5066 107.6632 107.7529 107.9149 108.2157 108.3957 108.4825 108.6815 108.9614 109.0439 109.2259 109.4768 109.5592 109.6243 109.8792 109.9676 110.2011 110.3106 110.4207 110.5463 110.6081 110.9082 111.0807 111.4418 111.5964 111.6370 111.8470 111.9347 112.0649 112.2246 112.5675 112.6129 113.0874 113.4339 113.5656 113.6372 113.7761 114.0040 114.0246 114.1375 114.1685 114.4854 114.6333 114.7159 114.9089 114.9355 115.0459 115.2450 115.4680 115.5467 115.7348 115.7973 115.9342 116.0900 116.2367 116.3501 116.4044 116.6598 116.8172 117.0230 117.0558 117.2108 117.2943 117.3862 117.4384 117.5851 117.7960 118.0445 118.0767 118.1884 118.3313 118.4166 118.6098 118.6613 118.9365 119.0366 119.1007 119.1950 119.3436 119.4230 119.7195 119.8428 120.1693 120.2138 120.2484 120.4961 120.6548 120.8411 120.9736 121.1994 121.2606 121.3588 121.4213 121.5268 121.7566 121.9292 122.3652 122.6184 122.7038 122.7329 122.8422 122.9694 123.5322 124.2545 124.3767 124.7221 124.8421 124.9918 125.3947 125.6630 126.1693 126.2873 126.4266 126.5268 126.9484 127.0731 127.2553 127.3543 127.5866 128.0779 128.1113 128.2539 128.5953 128.8612 129.2549 129.3106 129.4710 129.6239 129.6970 129.9123 130.0784 130.1082 130.1575 130.3573 130.4534 130.7032 130.7645 130.9395 131.2070 131.4947 131.6977 131.8545 132.0556 132.3752 132.6282 132.8270 132.9925 133.0376 133.1160 133.4500 133.7547 133.9582 134.0558 134.3722 134.4655 134.8528 135.1716 135.4151 135.4851 135.6252 136.0024 136.2475 136.7742 136.9038 136.9425 137.3730 137.7445 138.0878 138.2064 138.5579 138.6871 138.8492 139.1813 139.3681 139.5999 140.0983 140.3742 140.7879 141.3360 141.4643 141.8848 142.1418 142.5270 142.9711 143.1366 143.6275 143.7545 144.0758 144.3363 144.3659 144.4463 144.6237 144.7942 145.1273 145.2635 145.3923 145.7177 145.8168 145.9807 146.2664 146.2843 146.3653 146.6912 147.1945 147.4698 147.6818 147.8338 147.9413 148.0733 148.1748 148.4631 148.7939 148.9897 149.3094 149.4604 149.6347 150.2033 150.2724 150.3081 150.4182 150.7884 150.8907 151.1615 151.3269 152.0675 152.5548 152.6106 152.7686 153.0144 153.3988 153.6953 154.2194 154.2730 154.4279 155.0043 155.2382 155.6243 155.8328 155.9434 156.1075 156.1196 156.7466 156.9202 157.1728 157.3701 157.6600 158.0221 158.4884 159.0625 159.2027 159.7406 159.8342 160.1265 160.2006 160.4244 160.7425 161.4141 161.8853 162.5538 162.6874 163.2079 163.3311 163.5875 164.2216 165.5299 166.8011 167.9761 169.3435 169.9588 171.7004 172.3858 172.6045 173.1226 174.4792 176.3633 177.6511 178.5516 178.7978 180.4987 182.6125 185.2340 186.7750 186.9819 187.3741 189.1322 189.4893 191.9961 192.6710 193.3425 195.3441 196.8021 199.4388 201.9946 204.9001 206.4010 207.2385 618.1737 621.0899 626.1981 626.3766 630.5918 631.6045 632.4485 634.0597 634.3457 635.1366 636.3982 636.5923 636.8955 637.6042 641.1406 643.2610 646.4558 647.8138 649.8573 653.1512 657.2171 657.9780 876.4986 1200.9946 1213.2532 1214.7781</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="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O N C C C C C C C C C C C C C C C C C C C C C C 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="49">-0.298726 -0.477379 -0.339357 -0.103771 0.100539 0.101541 -0.114702 -0.302955 -0.284854 -0.280681 -0.302516 0.389276 0.438593 0.016696 -0.222533 -0.206660 -0.205526 0.248285 -0.116843 -0.235209 0.287766 -0.192119 -0.253892 -0.145471 -0.123654 -0.189341 0.088735 0.100696 0.101667 0.098448 0.093799 0.096111 0.099818 0.093164 0.099569 0.094870 0.102088 0.099410 0.096643 0.142833 0.148384 0.149903 0.162369 0.151179 0.157447 0.149616 0.163329 0.161702 0.161709</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O N C C C C C C C C C C C C C C C C C C C C C C 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="49">8.2987 8.4774 8.3394 7.1038 5.8995 5.8985 6.1147 6.3030 6.2849 6.2807 6.3025 5.6107 5.5614 5.9833 6.2225 6.2067 6.2055 5.7517 6.1168 6.2352 5.7122 6.1921 6.2539 6.1455 6.1237 6.1893 0.9113 0.8993 0.8983 0.9016 0.9062 0.9039 0.9002 0.9068 0.9004 0.9051 0.8979 0.9006 0.9034 0.8572 0.8516 0.8501 0.8376 0.8488 0.8426 0.8504 0.8367 0.8383 0.8383</array>
                     <array dataType="xsd:double" dictRef="o:za" size="49">8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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="49">-0.2987 -0.4774 -0.3394 -0.1038 0.1005 0.1015 -0.1147 -0.3030 -0.2849 -0.2807 -0.3025 0.3893 0.4386 0.0167 -0.2225 -0.2067 -0.2055 0.2483 -0.1168 -0.2352 0.2878 -0.1921 -0.2539 -0.1455 -0.1237 -0.1893 0.0887 0.1007 0.1017 0.0984 0.0938 0.0961 0.0998 0.0932 0.0996 0.0949 0.1021 0.0994 0.0966 0.1428 0.1484 0.1499 0.1624 0.1512 0.1574 0.1496 0.1633 0.1617 0.1617</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1189 2.0260 2.0674 3.1091 3.7001 3.7066 3.9193 3.9098 3.9065 3.9050 3.9074 4.0997 3.7064 3.5890 4.0828 3.9438 3.9633 3.7501 3.8981 4.0062 3.6779 3.9051 4.0098 3.8848 3.8778 3.9021 1.0326 0.9983 0.9990 1.0117 1.0048 1.0026 0.9988 1.0052 0.9989 1.0025 0.9990 0.9981 1.0128 1.0167 1.0153 1.0027 0.9882 1.0038 0.9972 1.0071 0.9889 0.9879 0.9893</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1189 2.0260 2.0674 3.1091 3.7001 3.7066 3.9193 3.9098 3.9065 3.9050 3.9074 4.0997 3.7064 3.5890 4.0828 3.9438 3.9633 3.7501 3.8981 4.0062 3.6779 3.9051 4.0098 3.8848 3.8778 3.9021 1.0326 0.9983 0.9990 1.0117 1.0048 1.0026 0.9988 1.0052 0.9989 1.0025 0.9990 0.9981 1.0128 1.0167 1.0153 1.0027 0.9882 1.0038 0.9972 1.0071 0.9889 0.9879 0.9893</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="49">-0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -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="51">1.1193 0.8447 1.8372 0.9560 0.9209 3.0538 0.9486 0.8692 0.9351 0.9344 0.8859 0.9321 0.9331 1.0285 1.0425 0.9898 0.9914 0.9988 0.9932 0.9905 0.9957 0.9932 0.9959 0.9909 0.9915 0.9893 0.9997 0.8780 0.9330 0.9806 1.3366 1.3673 1.3928 0.9645 1.4258 0.9825 1.3819 1.4375 0.9809 0.9820 1.3463 1.3858 1.4178 0.9715 1.4290 0.9836 1.4108 0.9762 1.4047 0.9780 0.9818</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 11 0 12 1 11 2 17 2 20 3 14 4 5 4 6 4 7 4 8 5 6 5 9 5 10 6 11 6 26 7 27 7 28 7 29 8 30 8 31 8 32 9 33 9 34 9 35 10 36 10 37 10 38 12 13 12 14 12 39 13 15 13 16 15 17 15 40 16 18 16 41 17 19 18 19 18 42 19 43 20 21 20 22 21 23 21 44 22 24 22 45 23 25 23 46 24 25 24 47 25 48</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.024024024</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1132.708430576302</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">29.32033 -28.01965 1.30068 5.63257 -5.85578 -0.22322 -9.50056 8.62009 -0.88047</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.58645</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.03243</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
