<?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="0.729912"
                        y3="1.729513"
                        z3="-0.043142"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.483223"
                        y3="2.892192"
                        z3="-1.789457"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.821573"
                        y3="-2.710772"
                        z3="-0.646719"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.841787"
                        y3="3.762597"
                        z3="-0.91168"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.285368"
                        y3="2.095998"
                        z3="-0.468421"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.015979"
                        y3="3.512016"
                        z3="-0.073984"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.914938"
                        y3="2.473368"
                        z3="0.106478"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.421396"
                        y3="1.709317"
                        z3="-1.92247"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.138639"
                        y3="1.210173"
                        z3="0.411681"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.600234"
                        y3="4.059207"
                        z3="1.211212"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.913885"
                        y3="4.602031"
                        z3="-1.11639"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.691898"
                        y3="2.420683"
                        z3="-0.697438"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.492913"
                        y3="1.524922"
                        z3="-0.733032"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.29824"
                        y3="0.503498"
                        z3="0.027885"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.231319"
                        y3="2.790482"
                        z3="-0.830034"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.685398"
                        y3="-0.65907"
                        z3="-0.620595"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.631185"
                        y3="0.711234"
                        z3="1.361804"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.420358"
                        y3="-1.615101"
                        z3="0.066734"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.36091"
                        y3="-0.255113"
                        z3="2.035309"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.763918"
                        y3="-1.420029"
                        z3="1.397092"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.834386"
                        y3="-3.949976"
                        z3="-0.052664"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.801765"
                        y3="-4.383227"
                        z3="0.769624"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.898385"
                        y3="-4.785234"
                        z3="-0.359118"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.850776"
                        y3="-5.666556"
                        z3="1.294808"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.927599"
                        y3="-6.070249"
                        z3="0.164455"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.910184"
                        y3="-6.514131"
                        z3="0.997743"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.761777"
                        y3="2.143967"
                        z3="1.128274"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.460943"
                        y3="1.829242"
                        z3="-2.233844"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.161303"
                        y3="0.657769"
                        z3="-2.056365"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.809415"
                        y3="2.286061"
                        z3="-2.609435"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.915517"
                        y3="0.159638"
                        z3="0.217736"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.197307"
                        y3="1.366382"
                        z3="0.194308"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.988051"
                        y3="1.3823"
                        z3="1.475277"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.641693"
                        y3="4.351475"
                        z3="1.062408"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.050773"
                        y3="4.949989"
                        z3="1.521173"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.566832"
                        y3="3.354604"
                        z3="2.039809"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.609311"
                        y3="4.268562"
                        z3="-2.102832"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.211948"
                        y3="5.373514"
                        z3="-0.79518"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.890184"
                        y3="5.07866"
                        z3="-1.224314"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.315444"
                        y3="1.16965"
                        z3="-1.752595"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.420674"
                        y3="-0.825604"
                        z3="-1.657749"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.332132"
                        y3="1.617595"
                        z3="1.873035"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.630465"
                        y3="-0.100418"
                        z3="3.071294"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.344209"
                        y3="-2.15824"
                        z3="1.935439"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.96415"
                        y3="-3.73616"
                        z3="0.997437"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.69292"
                        y3="-4.433969"
                        z3="-1.005154"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.047807"
                        y3="-6.005122"
                        z3="1.936352"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.7569"
                        y3="-6.722329"
                        z3="-0.07607"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.939439"
                        y3="-7.513798"
                        z3="1.409947"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" 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 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a34" 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 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a20" 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 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a26" 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:.7299,1.7295,-.0431;1.4832,2.8922,-1.7895;-2.8216,-2.7108,-.6467;-1.8418,3.7626,-.9117;4.2854,2.096,-.4684;4.016,3.512,-.074;2.9149,2.4734,.1065;4.4214,1.7093,-1.9225;5.1386,1.2102,.4117;4.6002,4.0592,1.2112;3.9139,4.602,-1.1164;1.6919,2.4207,-.6974;-.4929,1.5249,-.733;-1.2982,.5035,.0279;-1.2313,2.7905,-.83;-1.6854,-.6591,-.6206;-1.6312,.7112,1.3618;-2.4204,-1.6151,.0667;-2.3609,-.2551,2.0353;-2.7639,-1.42,1.3971;-2.8344,-3.95,-.0527;-1.8018,-4.3832,.7696;-3.8984,-4.7852,-.3591;-1.8508,-5.6666,1.2948;-3.9276,-6.0702,.1645;-2.9102,-6.5141,.9977;2.7618,2.144,1.1283;5.4609,1.8292,-2.2338;4.1613,.6578,-2.0564;3.8094,2.2861,-2.6094;4.9155,.1596,.2177;6.1973,1.3664,.1943;4.9881,1.3823,1.4753;5.6417,4.3515,1.0624;4.0508,4.95,1.5212;4.5668,3.3546,2.0398;3.6093,4.2686,-2.1028;3.2119,5.3735,-.7952;4.8902,5.0787,-1.2243;-.3154,1.1697,-1.7526;-1.4207,-.8256,-1.6577;-1.3321,1.6176,1.873;-2.6305,-.1004,3.0713;-3.3442,-2.1582,1.9354;-.9641,-3.7362,.9974;-4.6929,-4.434,-1.0052;-1.0478,-6.0051,1.9364;-4.7569,-6.7223,-.0761;-2.9394,-7.5138,1.4099;</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">2152.6947247052 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">7.188e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.301 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">0.244 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.550 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="0.72991177"
                                 y3="1.72951271"
                                 z3="-0.04314205">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.48322254"
                                 y3="2.89219246"
                                 z3="-1.78945689">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.82157292"
                                 y3="-2.71077245"
                                 z3="-0.64671949">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.84178723"
                                 y3="3.76259732"
                                 z3="-0.91168006">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.28536792"
                                 y3="2.09599809"
                                 z3="-0.46842128">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.01597854"
                                 y3="3.51201559"
                                 z3="-0.07398412">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.91493787"
                                 y3="2.4733679"
                                 z3="0.10647812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.42139606"
                                 y3="1.70931665"
                                 z3="-1.92246968">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.13863906"
                                 y3="1.21017337"
                                 z3="0.41168102">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.60023428"
                                 y3="4.05920668"
                                 z3="1.21121212">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.91388533"
                                 y3="4.60203073"
                                 z3="-1.11638973">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.69189802"
                                 y3="2.42068319"
                                 z3="-0.69743819">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.49291337"
                                 y3="1.52492183"
                                 z3="-0.73303229">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.29824018"
                                 y3="0.50349816"
                                 z3="0.02788539">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.23131929"
                                 y3="2.79048165"
                                 z3="-0.83003445">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.68539849"
                                 y3="-0.65906957"
                                 z3="-0.62059484">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.6311853"
                                 y3="0.71123372"
                                 z3="1.36180445">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.42035786"
                                 y3="-1.61510085"
                                 z3="0.06673395">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.36090984"
                                 y3="-0.25511251"
                                 z3="2.03530942">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.76391822"
                                 y3="-1.42002947"
                                 z3="1.39709218">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.83438566"
                                 y3="-3.94997601"
                                 z3="-0.05266412">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.8017652"
                                 y3="-4.38322703"
                                 z3="0.76962386">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.89838478"
                                 y3="-4.78523383"
                                 z3="-0.35911842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.85077558"
                                 y3="-5.66655631"
                                 z3="1.2948076">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.9275994"
                                 y3="-6.0702486"
                                 z3="0.16445511">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.91018371"
                                 y3="-6.5141306"
                                 z3="0.99774345">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.76177723"
                                 y3="2.14396726"
                                 z3="1.12827429">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.46094313"
                                 y3="1.8292422"
                                 z3="-2.23384379">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.16130276"
                                 y3="0.65776862"
                                 z3="-2.05636497">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.80941484"
                                 y3="2.28606128"
                                 z3="-2.60943468">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.91551687"
                                 y3="0.15963783"
                                 z3="0.21773557">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.19730681"
                                 y3="1.36638168"
                                 z3="0.19430825">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.98805146"
                                 y3="1.3823001"
                                 z3="1.47527716">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.64169348"
                                 y3="4.35147454"
                                 z3="1.06240807">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.05077345"
                                 y3="4.94998899"
                                 z3="1.52117309">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.56683237"
                                 y3="3.35460372"
                                 z3="2.03980866">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.60931084"
                                 y3="4.26856196"
                                 z3="-2.10283204">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.21194809"
                                 y3="5.37351448"
                                 z3="-0.7951805">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.89018409"
                                 y3="5.0786601"
                                 z3="-1.22431352">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.31544363"
                                 y3="1.1696501"
                                 z3="-1.75259494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.42067411"
                                 y3="-0.82560385"
                                 z3="-1.65774895">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.33213187"
                                 y3="1.61759513"
                                 z3="1.87303461">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.63046547"
                                 y3="-0.10041789"
                                 z3="3.07129352">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.34420894"
                                 y3="-2.15824042"
                                 z3="1.93543915">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.96415021"
                                 y3="-3.73615965"
                                 z3="0.99743687">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.69292048"
                                 y3="-4.43396917"
                                 z3="-1.00515449">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.04780682"
                                 y3="-6.00512161"
                                 z3="1.93635246">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.75690048"
                                 y3="-6.72232936"
                                 z3="-0.07606989">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.93943875"
                                 y3="-7.51379814"
                                 z3="1.40994665">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" 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 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a34" 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 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a20" 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 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a26" 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:.7299,1.7295,-.0431;1.4832,2.8922,-1.7895;-2.8216,-2.7108,-.6467;-1.8418,3.7626,-.9117;4.2854,2.096,-.4684;4.016,3.512,-.074;2.9149,2.4734,.1065;4.4214,1.7093,-1.9225;5.1386,1.2102,.4117;4.6002,4.0592,1.2112;3.9139,4.602,-1.1164;1.6919,2.4207,-.6974;-.4929,1.5249,-.733;-1.2982,.5035,.0279;-1.2313,2.7905,-.83;-1.6854,-.6591,-.6206;-1.6312,.7112,1.3618;-2.4204,-1.6151,.0667;-2.3609,-.2551,2.0353;-2.7639,-1.42,1.3971;-2.8344,-3.95,-.0527;-1.8018,-4.3832,.7696;-3.8984,-4.7852,-.3591;-1.8508,-5.6666,1.2948;-3.9276,-6.0702,.1645;-2.9102,-6.5141,.9977;2.7618,2.144,1.1283;5.4609,1.8292,-2.2338;4.1613,.6578,-2.0564;3.8094,2.2861,-2.6094;4.9155,.1596,.2177;6.1973,1.3664,.1943;4.9881,1.3823,1.4753;5.6417,4.3515,1.0624;4.0508,4.95,1.5212;4.5668,3.3546,2.0398;3.6093,4.2686,-2.1028;3.2119,5.3735,-.7952;4.8902,5.0787,-1.2243;-.3154,1.1697,-1.7526;-1.4207,-.8256,-1.6577;-1.3321,1.6176,1.873;-2.6305,-.1004,3.0713;-3.3442,-2.1582,1.9354;-.9642,-3.7362,.9974;-4.6929,-4.434,-1.0052;-1.0478,-6.0051,1.9364;-4.7569,-6.7223,-.0761;-2.9394,-7.5138,1.4099;</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="0.729912"
                        y3="1.729513"
                        z3="-0.043142"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.483223"
                        y3="2.892192"
                        z3="-1.789457"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.821573"
                        y3="-2.710772"
                        z3="-0.646719"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.841787"
                        y3="3.762597"
                        z3="-0.91168"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.285368"
                        y3="2.095998"
                        z3="-0.468421"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.015979"
                        y3="3.512016"
                        z3="-0.073984"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.914938"
                        y3="2.473368"
                        z3="0.106478"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.421396"
                        y3="1.709317"
                        z3="-1.92247"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.138639"
                        y3="1.210173"
                        z3="0.411681"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.600234"
                        y3="4.059207"
                        z3="1.211212"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.913885"
                        y3="4.602031"
                        z3="-1.11639"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.691898"
                        y3="2.420683"
                        z3="-0.697438"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.492913"
                        y3="1.524922"
                        z3="-0.733032"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.29824"
                        y3="0.503498"
                        z3="0.027885"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.231319"
                        y3="2.790482"
                        z3="-0.830034"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.685398"
                        y3="-0.65907"
                        z3="-0.620595"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.631185"
                        y3="0.711234"
                        z3="1.361804"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.420358"
                        y3="-1.615101"
                        z3="0.066734"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.36091"
                        y3="-0.255113"
                        z3="2.035309"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.763918"
                        y3="-1.420029"
                        z3="1.397092"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.834386"
                        y3="-3.949976"
                        z3="-0.052664"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.801765"
                        y3="-4.383227"
                        z3="0.769624"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.898385"
                        y3="-4.785234"
                        z3="-0.359118"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.850776"
                        y3="-5.666556"
                        z3="1.294808"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.927599"
                        y3="-6.070249"
                        z3="0.164455"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.910184"
                        y3="-6.514131"
                        z3="0.997743"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.761777"
                        y3="2.143967"
                        z3="1.128274"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.460943"
                        y3="1.829242"
                        z3="-2.233844"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.161303"
                        y3="0.657769"
                        z3="-2.056365"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.809415"
                        y3="2.286061"
                        z3="-2.609435"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.915517"
                        y3="0.159638"
                        z3="0.217736"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.197307"
                        y3="1.366382"
                        z3="0.194308"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.988051"
                        y3="1.3823"
                        z3="1.475277"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.641693"
                        y3="4.351475"
                        z3="1.062408"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.050773"
                        y3="4.949989"
                        z3="1.521173"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.566832"
                        y3="3.354604"
                        z3="2.039809"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.609311"
                        y3="4.268562"
                        z3="-2.102832"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.211948"
                        y3="5.373514"
                        z3="-0.79518"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.890184"
                        y3="5.07866"
                        z3="-1.224314"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.315444"
                        y3="1.16965"
                        z3="-1.752595"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.420674"
                        y3="-0.825604"
                        z3="-1.657749"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.332132"
                        y3="1.617595"
                        z3="1.873035"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.630465"
                        y3="-0.100418"
                        z3="3.071294"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.344209"
                        y3="-2.15824"
                        z3="1.935439"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.96415"
                        y3="-3.73616"
                        z3="0.997437"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.69292"
                        y3="-4.433969"
                        z3="-1.005154"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.047807"
                        y3="-6.005122"
                        z3="1.936352"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.7569"
                        y3="-6.722329"
                        z3="-0.07607"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.939439"
                        y3="-7.513798"
                        z3="1.409947"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" 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 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a34" 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 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a20" 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 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a26" 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:.7299,1.7295,-.0431;1.4832,2.8922,-1.7895;-2.8216,-2.7108,-.6467;-1.8418,3.7626,-.9117;4.2854,2.096,-.4684;4.016,3.512,-.074;2.9149,2.4734,.1065;4.4214,1.7093,-1.9225;5.1386,1.2102,.4117;4.6002,4.0592,1.2112;3.9139,4.602,-1.1164;1.6919,2.4207,-.6974;-.4929,1.5249,-.733;-1.2982,.5035,.0279;-1.2313,2.7905,-.83;-1.6854,-.6591,-.6206;-1.6312,.7112,1.3618;-2.4204,-1.6151,.0667;-2.3609,-.2551,2.0353;-2.7639,-1.42,1.3971;-2.8344,-3.95,-.0527;-1.8018,-4.3832,.7696;-3.8984,-4.7852,-.3591;-1.8508,-5.6666,1.2948;-3.9276,-6.0702,.1645;-2.9102,-6.5141,.9977;2.7618,2.144,1.1283;5.4609,1.8292,-2.2338;4.1613,.6578,-2.0564;3.8094,2.2861,-2.6094;4.9155,.1596,.2177;6.1973,1.3664,.1943;4.9881,1.3823,1.4753;5.6417,4.3515,1.0624;4.0508,4.95,1.5212;4.5668,3.3546,2.0398;3.6093,4.2686,-2.1028;3.2119,5.3735,-.7952;4.8902,5.0787,-1.2243;-.3154,1.1697,-1.7526;-1.4207,-.8256,-1.6577;-1.3321,1.6176,1.873;-2.6305,-.1004,3.0713;-3.3442,-2.1582,1.9354;-.9641,-3.7362,.9974;-4.6929,-4.434,-1.0052;-1.0478,-6.0051,1.9364;-4.7569,-6.7223,-.0761;-2.9394,-7.5138,1.4099;</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">2884</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2467.3891</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1431.2941</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! (  0.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.5s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1132.68533839</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2152.69472471</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3285.38006309</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5814.23039671</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2528.85033361</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03583641</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2260.33502202</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1127.64968364</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00446562</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">93.000077139926</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">93.000077139926</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">186.000154279851</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.657633242148</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">-525.1204 -524.6625 -523.3295 -392.8928 -283.6221 -282.7558 -281.7026 -281.5518 -281.2500 -280.5327 -280.2815 -280.2172 -279.9931 -279.9833 -279.9429 -279.9252 -279.8915 -279.8260 -279.8143 -279.7771 -279.7346 -279.6381 -279.1335 -279.1306 -279.1259 -279.0975 -34.0368 -32.9624 -31.4333 -28.4050 -27.4110 -27.1977 -26.6624 -25.3423 -24.2336 -23.6906 -23.6727 -23.4646 -23.0615 -22.5278 -22.1253 -21.2921 -20.8170 -20.5168 -20.0430 -19.6944 -19.1376 -18.6614 -18.0096 -17.5073 -16.9333 -16.8926 -16.7841 -16.2165 -16.1490 -15.9754 -15.7991 -15.5490 -15.3374 -15.0498 -14.7851 -14.7500 -14.5444 -14.3001 -14.1109 -14.0286 -13.8660 -13.7212 -13.4872 -13.3752 -13.1896 -13.1628 -13.0162 -12.9038 -12.8100 -12.7363 -12.6698 -12.5312 -12.4492 -12.4230 -12.3149 -12.1582 -11.8089 -11.7382 -11.6582 -11.2880 -10.6173 -9.9475 -9.8289 -9.6753 -9.4964 -9.4129 -8.5254 0.9708 1.3894 1.6993 1.9023 1.9601 2.6015 2.9545 3.1847 3.7135 3.9068 4.0908 4.1664 4.2971 4.4925 4.5170 4.5308 4.7490 4.8085 4.9540 5.1480 5.1802 5.2247 5.3355 5.3958 5.5216 5.7520 5.9178 6.0350 6.0640 6.1481 6.2456 6.2544 6.4131 6.4686 6.5627 6.7041 6.8115 6.8136 7.0165 7.1919 7.2906 7.3934 7.4353 7.6034 7.6774 7.7298 7.7691 7.9062 7.9753 8.0618 8.1605 8.2080 8.3100 8.4415 8.4715 8.6530 8.6901 8.7850 8.8048 8.9376 8.9740 9.2090 9.3384 9.4975 9.5864 9.7023 9.9945 10.1112 10.2201 10.2737 10.3392 10.4866 10.6875 10.8057 10.8912 10.9611 11.0243 11.1183 11.2286 11.4625 11.4986 11.6254 11.6317 11.7819 11.9438 11.9791 12.0098 12.2544 12.4331 12.5179 12.5443 12.6009 12.6373 12.7336 12.9686 13.0146 13.1136 13.1811 13.3076 13.3639 13.5063 13.6551 13.7347 13.8361 13.9247 13.9831 13.9905 14.1202 14.1638 14.3448 14.3679 14.4562 14.5236 14.5843 14.7165 14.8120 14.8362 14.9073 14.9587 15.0294 15.0993 15.2575 15.3480 15.4464 15.5233 15.6388 15.7795 15.8743 15.9319 15.9979 16.0855 16.1925 16.2486 16.3185 16.4038 16.4863 16.5757 16.7023 16.8826 16.9917 17.0113 17.0563 17.1385 17.3133 17.5758 17.5929 17.8890 17.9716 18.0746 18.1835 18.4103 18.4963 18.5952 18.9744 19.1456 19.2512 19.4211 19.7567 19.8270 19.9076 19.9371 20.0509 20.1486 20.4228 20.4830 20.5757 20.6747 20.8778 21.0489 21.1054 21.3274 21.3771 21.4964 21.5883 21.7581 21.9255 21.9739 22.3522 22.3565 22.5332 22.8485 22.9233 22.9639 23.1531 23.2832 23.5091 23.5399 23.8359 23.8992 23.9926 24.0810 24.2553 24.2777 24.5076 24.6512 24.7352 24.8688 24.8981 25.1197 25.3279 25.4801 25.6557 25.9519 26.2298 26.2719 26.4065 26.5773 26.7950 26.8925 27.0523 27.1450 27.2117 27.4402 27.4684 27.5808 27.6388 27.8090 27.9697 28.1659 28.4467 28.5077 28.6289 28.7490 28.8944 29.0330 29.1270 29.2174 29.3372 29.3481 29.6260 29.7196 29.8472 29.9529 30.1062 30.1253 30.4702 30.5557 30.7227 30.7934 30.9384 31.0275 31.3706 31.5164 31.6138 31.7628 31.8332 32.0700 32.1660 32.3531 32.4540 32.4917 32.5786 32.7134 32.8735 33.0162 33.0863 33.3270 33.5073 33.6801 33.8833 34.1194 34.1849 34.3430 34.3994 34.4645 34.6787 34.7472 34.8164 35.0441 35.1413 35.2407 35.4598 35.6152 35.7701 35.9024 35.9740 36.0837 36.3485 36.4892 36.5598 36.6721 36.8452 37.0388 37.1259 37.2804 37.4909 37.5407 37.6765 37.6990 37.8008 38.0271 38.0665 38.2588 38.3832 38.4043 38.4265 38.5654 38.6014 38.6904 38.8179 38.9743 39.0921 39.3246 39.3755 39.5636 39.6663 39.6986 39.8938 40.1177 40.1836 40.2136 40.4137 40.6073 40.6301 40.7764 40.9434 41.2822 41.4486 41.6735 41.8839 42.0850 42.2764 42.3259 42.4370 42.6415 42.6740 42.8679 42.9794 43.1419 43.2564 43.4261 43.5670 43.6498 43.7237 43.7593 43.9369 44.0450 44.2683 44.3441 44.5233 44.5774 44.7113 44.7431 44.8383 44.9214 45.2004 45.3814 45.5848 45.6498 45.7972 45.8943 46.0840 46.2183 46.2546 46.3453 46.5014 46.6226 46.6563 46.8890 47.0060 47.0912 47.1553 47.2846 47.5649 47.7799 48.0822 48.2470 48.3458 48.4077 48.5169 48.5914 48.8472 49.1496 49.1676 49.6300 49.7452 49.7838 49.9061 50.1028 50.3461 50.5219 50.8235 51.0486 51.2918 51.4549 51.7104 52.2783 52.3181 52.5515 52.6681 52.9418 53.1202 53.5936 53.6910 53.7684 53.9060 54.1687 54.4638 54.8662 54.9067 55.0595 55.4814 55.6672 55.9313 56.1502 56.2727 56.4717 56.7809 57.0044 57.1665 57.4299 57.7615 57.7975 58.0995 58.3078 58.3467 58.7512 59.1360 59.4985 59.6436 59.8219 60.1268 60.3549 60.6387 60.7761 60.8486 61.5499 61.7425 62.0596 62.3676 62.6363 63.1567 63.4280 63.6496 63.8453 64.0393 64.1711 64.3447 64.4290 64.7956 64.9361 65.0009 65.0447 65.5403 65.6042 65.8036 66.0698 66.0993 66.3159 66.5568 66.9263 67.1601 67.4034 67.5687 67.6978 68.1029 68.2002 68.5107 68.6148 68.9854 69.2752 69.5329 69.8504 70.0678 70.5415 71.4771 71.5863 71.7329 71.8683 72.0417 72.3575 72.4852 72.5551 72.7356 73.0151 73.1476 73.6737 73.7990 73.8821 74.0858 74.2455 74.3512 74.7638 74.9584 75.0632 75.1182 75.3042 75.7267 76.0283 76.2283 76.2618 76.3143 76.7057 76.7709 76.7971 76.9456 77.0047 77.1634 77.4140 77.5071 77.8160 77.8988 77.9809 78.0894 78.3462 78.3948 78.5121 78.7184 78.8778 79.0510 79.2612 79.3261 79.4775 79.5180 79.6649 79.7272 79.8669 79.8846 80.0972 80.1853 80.2382 80.4753 80.5873 80.9324 81.0969 81.1860 81.3907 81.5132 81.6540 81.7265 82.0215 82.0831 82.2097 82.2700 82.4133 82.5015 82.6819 82.8096 82.9106 83.1228 83.2729 83.3812 83.6226 83.7133 83.8089 83.9849 84.0842 84.2520 84.3405 84.4362 84.5750 84.8264 84.9737 85.0811 85.2719 85.3718 85.4129 85.5235 85.6517 85.7270 85.7488 85.9903 86.0586 86.1858 86.2234 86.2790 86.5566 86.6519 86.8703 87.1167 87.1621 87.3800 87.5123 87.5756 87.6842 87.8098 88.0098 88.0943 88.2825 88.3775 88.5979 88.6366 88.7382 88.8876 88.9285 89.0451 89.2210 89.4265 89.5045 89.6306 89.6802 89.7802 89.8613 89.9123 90.1646 90.2240 90.3315 90.5050 90.7669 90.8740 91.0165 91.1000 91.5742 91.6350 91.8346 91.9350 92.0815 92.3824 92.4108 92.5787 92.6354 92.6441 92.7796 92.9007 93.0062 93.0484 93.1151 93.2790 93.4260 93.4622 93.5692 93.6015 93.7748 93.8375 94.0291 94.1282 94.2598 94.4461 94.4565 94.5955 94.7954 94.9702 95.1968 95.2622 95.3874 95.4846 95.6559 95.6821 95.9211 96.0399 96.2477 96.5287 96.6036 96.6948 96.8173 96.9965 97.1536 97.1944 97.3607 97.5080 97.6768 97.7273 97.9773 97.9926 98.0902 98.1860 98.2475 98.3874 98.6023 98.6721 98.8312 98.9106 99.0411 99.1070 99.2705 99.4860 99.7052 99.8685 100.0720 100.2351 100.3754 100.5165 100.7273 100.8644 100.9620 101.1103 101.2978 101.8466 101.9291 102.1390 102.3087 102.5141 102.7630 102.9203 103.1183 103.2475 103.3223 103.6248 103.7276 104.2212 104.3139 104.5230 104.7022 104.7784 104.9567 105.0672 105.3884 105.4757 105.5357 105.6419 105.7054 105.8999 105.9590 106.1237 106.2410 106.3811 106.4643 106.6418 106.6926 106.9076 107.1131 107.2214 107.4641 107.5377 107.6274 107.7273 107.8281 108.0957 108.2320 108.2969 108.5702 108.9271 108.9819 109.3566 109.3791 109.4997 109.7101 109.8186 109.9082 110.0926 110.3176 110.4312 110.5706 110.6629 110.9070 111.0918 111.3666 111.4592 111.6518 111.7447 112.0066 112.0445 112.3693 112.3827 112.5845 112.9063 112.9343 113.2243 113.4598 113.5484 113.5824 113.7494 113.9725 114.1851 114.3254 114.5620 114.5745 114.6381 114.7480 115.0442 115.1703 115.2518 115.3736 115.6114 115.7557 115.9041 116.1289 116.2278 116.3004 116.5146 116.5816 116.7148 116.8500 117.1171 117.1418 117.2491 117.3903 117.5296 117.7163 117.8824 117.9096 118.0514 118.1693 118.2988 118.3583 118.4765 118.5753 118.7040 118.8998 119.0155 119.1650 119.2891 119.4468 119.5605 119.8182 119.9909 120.0977 120.2567 120.4175 120.5910 120.8752 120.9181 120.9619 121.2210 121.3192 121.4940 121.6494 121.8605 122.0243 122.2945 122.3908 122.6250 122.8003 122.8521 123.3152 123.7120 123.8798 124.3434 124.4189 124.6605 124.9898 125.5417 125.6885 126.0013 126.3081 126.3353 126.4555 126.7910 126.8543 127.1199 127.4007 127.5407 127.9434 128.0164 128.1819 128.1968 128.8501 129.0871 129.1713 129.4152 129.5287 129.8258 129.9252 129.9684 130.1804 130.3317 130.4162 130.4588 130.5524 130.6283 131.0990 131.2530 131.3803 131.5392 131.7198 132.0707 132.3352 132.5827 132.8338 132.9340 133.0316 133.3571 133.6348 133.8915 134.0668 134.3797 134.4093 134.7067 134.9538 135.2898 135.3403 135.4778 135.8497 136.0331 136.1352 136.3791 136.9063 136.9475 137.3543 137.7582 137.8994 138.1426 138.4416 138.4849 138.5786 139.1156 139.3328 139.5075 139.8886 140.5934 141.0732 141.3964 141.4605 141.8287 142.4420 142.4781 142.7174 143.0961 143.1920 143.7820 144.0325 144.2579 144.3345 144.3517 144.3950 144.5225 144.8356 145.3360 145.4410 145.6840 145.8371 145.9012 146.0195 146.1553 146.3423 146.4466 147.0185 147.3257 147.4675 147.7706 147.9028 148.1845 148.2139 148.6727 148.7818 149.0620 149.3329 149.4195 149.5877 150.1504 150.2163 150.2397 150.3467 150.7303 150.8529 151.0177 151.2258 152.0231 152.4655 152.5808 152.7291 152.8286 153.3066 153.6103 153.8440 154.4134 154.6347 154.7189 155.0236 155.3095 155.7408 155.9559 156.2050 156.4802 156.6389 157.0817 157.2939 157.5583 157.6726 158.3312 158.4733 159.1610 159.5135 159.5541 159.6833 159.8292 159.9820 160.1861 160.6857 161.1558 161.6418 161.9324 163.0352 163.0799 163.5463 164.3159 164.4273 166.2119 167.2346 167.6202 169.4966 170.3801 171.1935 172.0085 172.3326 172.5749 174.1961 176.0409 177.5435 177.9997 178.5548 180.5569 182.5838 184.9510 186.5726 187.0390 187.3017 189.2179 189.5793 191.9319 192.4342 193.6333 195.4819 196.3791 199.0799 201.8960 205.1368 206.3427 207.0576 617.7966 619.8667 626.2219 626.3914 631.0535 631.2268 632.0489 633.6824 634.2653 635.1091 635.9972 636.6398 636.7974 637.5429 641.0412 643.6717 646.4457 647.8078 649.8344 653.0394 657.2435 657.9678 876.8451 1200.5524 1212.5413 1214.6205</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">-0.291939 -0.479585 -0.339130 -0.104681 0.096436 0.108589 -0.118425 -0.299891 -0.282133 -0.286398 -0.304901 0.402639 0.441862 -0.003674 -0.234171 -0.202591 -0.222124 0.239496 -0.151661 -0.161064 0.277088 -0.183717 -0.247481 -0.151755 -0.127970 -0.184683 0.090199 0.103621 0.102073 0.096147 0.096255 0.100038 0.092799 0.099317 0.096268 0.093800 0.096413 0.102403 0.098448 0.126682 0.140554 0.154641 0.164141 0.162107 0.160021 0.149462 0.163395 0.161492 0.161591</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">8.2919 8.4796 8.3391 7.1047 5.9036 5.8914 6.1184 6.2999 6.2821 6.2864 6.3049 5.5974 5.5581 6.0037 6.2342 6.2026 6.2221 5.7605 6.1517 6.1611 5.7229 6.1837 6.2475 6.1518 6.1280 6.1847 0.9098 0.8964 0.8979 0.9039 0.9037 0.9000 0.9072 0.9007 0.9037 0.9062 0.9036 0.8976 0.9016 0.8733 0.8594 0.8454 0.8359 0.8379 0.8400 0.8505 0.8366 0.8385 0.8384</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">-0.2919 -0.4796 -0.3391 -0.1047 0.0964 0.1086 -0.1184 -0.2999 -0.2821 -0.2864 -0.3049 0.4026 0.4419 -0.0037 -0.2342 -0.2026 -0.2221 0.2395 -0.1517 -0.1611 0.2771 -0.1837 -0.2475 -0.1518 -0.1280 -0.1847 0.0902 0.1036 0.1021 0.0961 0.0963 0.1000 0.0928 0.0993 0.0963 0.0938 0.0964 0.1024 0.0984 0.1267 0.1406 0.1546 0.1641 0.1621 0.1600 0.1495 0.1634 0.1615 0.1616</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1552 2.0184 2.0595 3.1101 3.7209 3.6880 3.9389 3.9113 3.9036 3.9070 3.9037 4.0832 3.6962 3.7389 4.0244 4.0381 3.9830 3.7830 3.9219 3.9101 3.6800 3.8999 4.0022 3.8878 3.8820 3.8944 1.0289 0.9977 0.9998 1.0124 1.0026 0.9987 1.0052 0.9986 1.0019 1.0050 1.0110 0.9994 0.9985 1.0246 1.0156 1.0081 0.9900 0.9931 0.9956 1.0067 0.9890 0.9880 0.9892</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1552 2.0184 2.0595 3.1101 3.7209 3.6880 3.9389 3.9113 3.9036 3.9070 3.9037 4.0832 3.6962 3.7389 4.0244 4.0381 3.9830 3.7830 3.9219 3.9101 3.6800 3.8999 4.0022 3.8878 3.8820 3.8944 1.0289 0.9977 0.9998 1.0124 1.0026 0.9987 1.0052 0.9986 1.0019 1.0050 1.0110 0.9994 0.9985 1.0246 1.0156 1.0081 0.9900 0.9931 0.9956 1.0067 0.9890 0.9880 0.9892</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">1.1269 0.8844 1.8228 0.9419 0.9190 3.0529 0.9445 0.8580 0.9414 0.9352 0.9085 0.9301 0.9219 1.0339 1.0444 0.9897 0.9913 0.9953 0.9910 0.9937 0.9927 0.9965 0.9907 0.9936 1.0013 0.9929 0.9890 0.9067 0.8886 0.9787 1.4094 1.3518 1.4217 0.9651 1.4615 0.9784 1.3665 1.4054 0.9760 0.9664 1.3502 1.3845 1.4164 0.9714 1.4300 0.9843 1.4103 0.9761 1.4031 0.9788 0.9821</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">-0.022594481</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1132.707932870351</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">32.76874 -31.14543 1.62331 8.06198 -10.38932 -2.32735 3.92837 -2.24948 1.67889</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.29702</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">8.38036</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
