<?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">4.2.1</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="82">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="82">O O O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="82">1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
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                        x3="-4.634973"
                        y3="-0.005004"
                        z3="2.427639"/>
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                        x3="-1.182101"
                        y3="0.091112"
                        z3="1.489449"/>
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                        id="a3"
                        x3="-1.842417"
                        y3="-0.852973"
                        z3="-0.941879"/>
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                        id="a4"
                        x3="-2.256759"
                        y3="1.347241"
                        z3="-1.003864"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.060406"
                        y3="-1.842342"
                        z3="1.694274"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.309037"
                        y3="2.105758"
                        z3="2.76707"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.96901"
                        y3="0.665364"
                        z3="0.498393"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.679316"
                        y3="0.138311"
                        z3="0.678787"/>
                  <atom elementType="O"
                        id="a9"
                        x3="7.565512"
                        y3="-1.661696"
                        z3="0.324092"/>
                  <atom elementType="O"
                        id="a10"
                        x3="5.516775"
                        y3="2.068294"
                        z3="-0.578636"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.698341"
                        y3="0.796144"
                        z3="-2.224557"/>
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                        id="a12"
                        x3="1.685046"
                        y3="-1.00174"
                        z3="-0.327369"/>
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                        id="a13"
                        x3="3.684213"
                        y3="-2.634823"
                        z3="-0.544623"/>
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                        id="a14"
                        x3="-3.761306"
                        y3="-0.098629"
                        z3="0.201125"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.505303"
                        y3="0.376223"
                        z3="1.647104"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.292946"
                        y3="-0.287884"
                        z3="2.317066"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.01464"
                        y3="0.548398"
                        z3="-0.406722"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.553047"
                        y3="0.239632"
                        z3="-0.646485"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.06036"
                        y3="0.184542"
                        z3="3.7353"/>
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                        id="a20"
                        x3="-5.241847"
                        y3="0.079509"
                        z3="-1.818781"/>
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                        x3="0.425648"
                        y3="-0.351737"
                        z3="-0.148521"/>
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                        x3="-0.490135"
                        y3="-0.698852"
                        z3="-1.351659"/>
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                        x3="-0.269441"
                        y3="-0.806699"
                        z3="1.128884"/>
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                        z3="2.931067"/>
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                        z3="3.738919"/>
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                        z3="-2.060222"/>
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                        y3="0.897501"
                        z3="-2.907036"/>
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                        id="a28"
                        x3="-5.894597"
                        y3="-1.669716"
                        z3="-3.355972"/>
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                        id="a29"
                        x3="-5.131818"
                        y3="0.440184"
                        z3="-4.206255"/>
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                        id="a30"
                        x3="-7.909376"
                        y3="0.927734"
                        z3="3.3561"/>
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                        z3="5.225794"/>
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                        z3="-4.434787"/>
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                        z3="0.060969"/>
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                        y3="-1.416444"
                        z3="-0.111495"/>
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                        z3="0.01206"/>
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                        id="a37"
                        x3="4.627803"
                        y3="-3.536671"
                        z3="-0.712111"/>
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                        id="a38"
                        x3="5.968136"
                        y3="-3.298447"
                        z3="-0.44878"/>
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                        id="a39"
                        x3="6.372123"
                        y3="1.028615"
                        z3="-0.150902"/>
                  <atom elementType="C"
                        id="a40"
                        x3="3.833746"
                        y3="3.028348"
                        z3="-1.918641"/>
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                        x3="4.696597"
                        y3="1.831602"
                        z3="-1.611138"/>
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                        z3="-2.554235"/>
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                        z3="-2.816529"/>
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                        x3="8.622856"
                        y3="-2.595195"
                        z3="0.170526"/>
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                        z3="4.389551"/>
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                        z3="3.790765"/>
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                        z3="-3.524253"/>
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               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
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                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
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                  <bond atomRefs2="a14 a17" order="S"/>
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                  <bond atomRefs2="a17 a20" order="S"/>
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                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
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                  <bond atomRefs2="a30 a64" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a66" order="S"/>
                  <bond atomRefs2="a31 a65" order="S"/>
                  <bond atomRefs2="a32 a68" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a69" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
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                  <bond atomRefs2="a44 a81" order="S"/>
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               <formula concise="C31H38N2O11">
                  <atomArray count="31 38 2 11" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">576.3384999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C31H38N2O11/c1-17(2)28(35)42-16-41-26-23(39-6)12-13-32-24(26)27(34)33-22-15-40-30(37)21(14-20-10-8-7-9-11-20)25(19(5)43-31(22)38)44-29(36)18(3)4/h7-13,17-19,21-22,25,33H,14-16H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,43,30,31,19,44,32,28,29,26,27,38,37,17,22,39,40,25,16,20,14,21,36,34,15,35,33,41,24,18,23,13,12,7,11,6,4,5,9,3,8,10,2,1/E:(1,2)(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,23.3,24.3,26.3,27.3,28.3,29.3,30.3,31.3,32.2,34.1,35.1,36.1,37.1,38.1/rA:82nOOOO1O1O1O1OOOO1NN2CCCCC3CC3CCC3C3CC3C3C3C3CCC3C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1s14;s2s15;s14;s3s4s14;s16;s17;s12;s3s21;s2s5s21;s1s6;s24;s20;s20;s26;s27;s25;s25;s28s29;s7s12;s13s33;s8s34;s9s35;s13;s36s37;s8s10;;s10s11s40;s40;s40;s9;s14;s15;s16;s17;s17;s19;s19;s19;s21;s22;s22;s25;s26;s27;s12;s28;s29;s30;s30;s30;s31;s31;s31;s32;s37;s38;s39;s39;s40;s42;s42;s42;s43;s43;s43;s44;s44;s44;/rC:-4.635,-.005,2.4276;-1.1821,.0911,1.4894;-1.8424,-.853,-.9419;-2.2568,1.3472,-1.0039;-.0604,-1.8423,1.6943;-5.309,2.1058,2.7671;2.969,.6654,.4984;5.6793,.1383,.6788;7.5655,-1.6617,.3241;5.5168,2.0683,-.5786;4.6983,.7961,-2.2246;1.685,-1.0017,-.3274;3.6842,-2.6348,-.5446;-3.7613,-.0986,.2011;-3.5053,.3762,1.6471;-2.2929,-.2879,2.3171;-5.0146,.5484,-.4067;-2.553,.2396,-.6465;-2.0604,.1845,3.7353;-5.2418,.0795,-1.8188;.4256,-.3517,-.1485;-.4901,-.6989,-1.3517;-.2694,-.8067,1.1289;-5.4574,.9233,2.9311;-6.5716,.3049,3.7389;-5.7166,-1.2088,-2.0602;-4.9518,.8975,-2.907;-5.8946,-1.6697,-3.356;-5.1318,.4402,-4.2063;-7.9094,.9277,3.3561;-6.2707,.5034,5.2258;-5.6009,-.8453,-4.4348;2.8583,-.4657,.061;4.0142,-1.4164,-.1115;5.3242,-1.0686,.1772;6.3295,-2.0423,.0121;4.6278,-3.5367,-.7121;5.9681,-3.2984,-.4488;6.3721,1.0286,-.1509;3.8337,3.0283,-1.9186;4.6966,1.8316,-1.6111;4.6948,4.1243,-2.5542;2.6683,2.6476,-2.8165;8.6229,-2.5952,.1705;-3.891,-1.1846,.2161;-3.3769,1.4626,1.6605;-2.4119,-1.3753,2.2978;-4.9289,1.636,-.3742;-5.8806,.2771,.1994;-2.8682,-.1407,4.3896;-1.9863,1.2715,3.7908;-1.1398,-.2448,4.1305;.582,.7266,-.0966;-.3826,.0399,-2.1455;-.2103,-1.672,-1.7505;-6.6014,-.7661,3.5303;-5.9546,-1.8581,-1.2249;-4.5848,1.9027,-2.7395;1.7059,-1.9776,-.5947;-6.2664,-2.6724,-3.5243;-4.9045,1.0912,-5.0408;-8.7128,.4539,3.92;-8.1328,.7947,2.2968;-7.934,1.995,3.5751;-5.3248,.0455,5.5181;-7.0544,.041,5.8257;-6.2302,1.5616,5.4857;-5.7407,-1.2022,-5.447;4.316,-4.5097,-1.0722;6.6878,-4.0909,-.5981;7.1305,1.5186,.4544;6.8398,.5335,-1.0041;3.4471,3.4056,-.9676;5.1392,3.7839,-3.4912;5.4991,4.4531,-1.8965;4.078,4.9948,-2.7782;2.0487,1.8696,-2.3703;3.0043,2.292,-3.7906;2.0307,3.5155,-2.9838;8.4854,-3.4695,.8103;8.7313,-2.9166,-.8677;9.5304,-2.0795,.4735;</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">Number of auxiliary basis functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2574</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">326</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1896</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5527.3417284924 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">CNVNR</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">LIBINT</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">7.676e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.421 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">0.950 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.397 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="-4.63497257"
                                 y3="-0.00500391"
                                 z3="2.42763852">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.18210077"
                                 y3="0.09111185"
                                 z3="1.48944918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.84241734"
                                 y3="-0.8529734"
                                 z3="-0.94187853">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.2567594"
                                 y3="1.34724055"
                                 z3="-1.00386357">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.06040592"
                                 y3="-1.84234154"
                                 z3="1.6942741">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.309037"
                                 y3="2.10575762"
                                 z3="2.76707028">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.96900962"
                                 y3="0.66536365"
                                 z3="0.49839256">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.67931577"
                                 y3="0.1383109"
                                 z3="0.67878746">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="7.56551154"
                                 y3="-1.66169624"
                                 z3="0.32409153">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.51677459"
                                 y3="2.06829368"
                                 z3="-0.57863604">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.69834084"
                                 y3="0.79614378"
                                 z3="-2.2245571">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="1.68504631"
                                 y3="-1.00174043"
                                 z3="-0.3273693">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="3.68421333"
                                 y3="-2.63482332"
                                 z3="-0.54462278">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.76130603"
                                 y3="-0.09862857"
                                 z3="0.20112499">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.50530265"
                                 y3="0.37622295"
                                 z3="1.64710375">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.29294637"
                                 y3="-0.28788414"
                                 z3="2.3170661">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.01463954"
                                 y3="0.54839815"
                                 z3="-0.40672164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.55304728"
                                 y3="0.23963222"
                                 z3="-0.64648523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.06036035"
                                 y3="0.18454153"
                                 z3="3.73530005">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.24184691"
                                 y3="0.07950925"
                                 z3="-1.81878059">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.42564759"
                                 y3="-0.35173701"
                                 z3="-0.14852075">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.49013464"
                                 y3="-0.69885234"
                                 z3="-1.35165947">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.26944128"
                                 y3="-0.80669934"
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                        </formula>
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                        <formula convention="iupac:inchi"
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                     <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="4">def2/J RIJCOSX GRIDX6 NOFINALGRIDX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">grid4 nofinalgrid</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 8</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
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            <propertyList/>
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                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a66" order="S"/>
                  <bond atomRefs2="a31 a65" order="S"/>
                  <bond atomRefs2="a32 a68" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a69" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a70" order="S"/>
                  <bond atomRefs2="a39 a71" order="S"/>
                  <bond atomRefs2="a39 a72" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a73" order="S"/>
                  <bond atomRefs2="a42 a75" order="S"/>
                  <bond atomRefs2="a42 a76" order="S"/>
                  <bond atomRefs2="a42 a74" order="S"/>
                  <bond atomRefs2="a43 a79" order="S"/>
                  <bond atomRefs2="a43 a77" order="S"/>
                  <bond atomRefs2="a43 a78" order="S"/>
                  <bond atomRefs2="a44 a82" order="S"/>
                  <bond atomRefs2="a44 a80" order="S"/>
                  <bond atomRefs2="a44 a81" order="S"/>
               </bondArray>
               <formula concise="C31H38N2O11">
                  <atomArray count="31 38 2 11" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">576.3384999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C31H38N2O11/c1-17(2)28(35)42-16-41-26-23(39-6)12-13-32-24(26)27(34)33-22-15-40-30(37)21(14-20-10-8-7-9-11-20)25(19(5)43-31(22)38)44-29(36)18(3)4/h7-13,17-19,21-22,25,33H,14-16H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,43,30,31,19,44,32,28,29,26,27,38,37,17,22,39,40,25,16,20,14,21,36,34,15,35,33,41,24,18,23,13,12,7,11,6,4,5,9,3,8,10,2,1/E:(1,2)(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,23.3,24.3,26.3,27.3,28.3,29.3,30.3,31.3,32.2,34.1,35.1,36.1,37.1,38.1/rA:82nOOOO1O1O1O1OOOO1NN2CCCCC3CC3CCC3C3CC3C3C3C3CCC3C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1s14;s2s15;s14;s3s4s14;s16;s17;s12;s3s21;s2s5s21;s1s6;s24;s20;s20;s26;s27;s25;s25;s28s29;s7s12;s13s33;s8s34;s9s35;s13;s36s37;s8s10;;s10s11s40;s40;s40;s9;s14;s15;s16;s17;s17;s19;s19;s19;s21;s22;s22;s25;s26;s27;s12;s28;s29;s30;s30;s30;s31;s31;s31;s32;s37;s38;s39;s39;s40;s42;s42;s42;s43;s43;s43;s44;s44;s44;/rC:-4.635,-.005,2.4276;-1.1821,.0911,1.4894;-1.8424,-.853,-.9419;-2.2568,1.3472,-1.0039;-.0604,-1.8423,1.6943;-5.309,2.1058,2.7671;2.969,.6654,.4984;5.6793,.1383,.6788;7.5655,-1.6617,.3241;5.5168,2.0683,-.5786;4.6983,.7961,-2.2246;1.685,-1.0017,-.3274;3.6842,-2.6348,-.5446;-3.7613,-.0986,.2011;-3.5053,.3762,1.6471;-2.2929,-.2879,2.3171;-5.0146,.5484,-.4067;-2.553,.2396,-.6465;-2.0604,.1845,3.7353;-5.2418,.0795,-1.8188;.4256,-.3517,-.1485;-.4901,-.6989,-1.3517;-.2694,-.8067,1.1289;-5.4574,.9233,2.9311;-6.5716,.3049,3.7389;-5.7166,-1.2088,-2.0602;-4.9518,.8975,-2.907;-5.8946,-1.6697,-3.356;-5.1318,.4402,-4.2063;-7.9094,.9277,3.3561;-6.2707,.5034,5.2258;-5.6009,-.8453,-4.4348;2.8583,-.4657,.061;4.0142,-1.4164,-.1115;5.3242,-1.0686,.1772;6.3295,-2.0423,.0121;4.6278,-3.5367,-.7121;5.9681,-3.2984,-.4488;6.3721,1.0286,-.1509;3.8337,3.0283,-1.9186;4.6966,1.8316,-1.6111;4.6948,4.1243,-2.5542;2.6683,2.6476,-2.8165;8.6229,-2.5952,.1705;-3.891,-1.1846,.2161;-3.3769,1.4626,1.6605;-2.4119,-1.3753,2.2978;-4.9289,1.636,-.3742;-5.8806,.2771,.1994;-2.8682,-.1407,4.3896;-1.9863,1.2715,3.7908;-1.1398,-.2448,4.1305;.582,.7266,-.0966;-.3826,.0399,-2.1455;-.2103,-1.672,-1.7505;-6.6014,-.7661,3.5303;-5.9546,-1.8581,-1.2249;-4.5848,1.9027,-2.7395;1.7059,-1.9776,-.5947;-6.2664,-2.6724,-3.5243;-4.9045,1.0912,-5.0408;-8.7128,.4539,3.92;-8.1328,.7947,2.2968;-7.934,1.995,3.5751;-5.3248,.0455,5.5181;-7.0544,.041,5.8257;-6.2302,1.5616,5.4857;-5.7407,-1.2022,-5.447;4.316,-4.5097,-1.0722;6.6878,-4.0909,-.5981;7.1305,1.5186,.4544;6.8398,.5335,-1.0041;3.4471,3.4056,-.9676;5.1392,3.7839,-3.4912;5.4991,4.4531,-1.8965;4.078,4.9948,-2.7782;2.0487,1.8696,-2.3703;3.0043,2.292,-3.7906;2.0307,3.5155,-2.9838;8.4854,-3.4695,.8103;8.7313,-2.9166,-.8677;9.5304,-2.0795,.4735;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.0000</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">GEPOL SES</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3577</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4270.7351</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2093.5473</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.5s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2141.47631426</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">5527.34172849</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-7668.81804275</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-13929.23583244</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">6260.41778969</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.06057825</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4273.95147803</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2132.47516377</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00422099</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">163.000223875086</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">163.000223875086</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">326.000447750173</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-201.378777277521</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1896">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 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25.6540 25.6872 25.7077 25.8138 25.8870 25.9512 26.0753 26.1654 26.3439 26.4130 26.4407 26.6266 26.6854 26.7901 26.9247 26.9672 27.0507 27.1334 27.1609 27.1947 27.3433 27.4264 27.4417 27.5710 27.7769 27.8702 27.9693 28.0579 28.0680 28.1464 28.2449 28.2901 28.3611 28.4171 28.4695 28.5960 28.6388 28.7009 28.8130 28.8902 29.0192 29.0586 29.1068 29.1498 29.2252 29.2751 29.3583 29.3968 29.4587 29.5534 29.6589 29.6684 29.8048 29.8502 29.9105 29.9965 30.0257 30.1742 30.2275 30.3647 30.4486 30.5423 30.5787 30.6676 30.8583 30.8698 30.9778 31.0785 31.2239 31.2517 31.2875 31.3239 31.4117 31.5721 31.5989 31.6767 31.7436 31.8481 31.9810 32.0510 32.1538 32.2397 32.2882 32.3985 32.4966 32.6287 32.7477 32.7591 32.8227 32.9590 33.0075 33.0830 33.2080 33.2699 33.3709 33.4980 33.5617 33.6304 33.6968 33.8061 33.8998 33.9667 34.0798 34.1753 34.1806 34.2136 34.3021 34.3773 34.5138 34.5937 34.6439 34.7425 34.8146 34.9240 35.0587 35.0915 35.2791 35.3475 35.4827 35.5336 35.6342 35.6669 35.8296 35.9154 36.0327 36.0470 36.1038 36.2900 36.3233 36.4902 36.5156 36.6024 36.6250 36.8119 36.9001 36.9093 36.9552 37.0043 37.0715 37.2817 37.3557 37.5394 37.5550 37.6541 37.8315 37.9292 37.9569 38.1747 38.2470 38.3061 38.4200 38.4792 38.5748 38.5852 38.6551 38.7818 38.8115 38.8672 38.9463 39.0460 39.1536 39.2405 39.2936 39.3334 39.5535 39.5910 39.6877 39.7598 39.8324 39.9908 40.0088 40.0568 40.1019 40.1870 40.2902 40.4185 40.4359 40.4710 40.6736 40.7776 40.8307 40.9374 41.0486 41.1401 41.2251 41.3468 41.3647 41.4173 41.4612 41.5278 41.5756 41.6606 41.7493 41.7682 41.8947 41.9484 42.1164 42.1286 42.2536 42.2923 42.4375 42.5020 42.5398 42.6408 42.7466 42.8148 42.9331 42.9968 43.0297 43.0887 43.1675 43.2457 43.3294 43.4205 43.4469 43.5344 43.6058 43.7814 43.8795 43.8986 44.0577 44.0813 44.1249 44.2058 44.3259 44.3610 44.3926 44.4656 44.6015 44.7443 44.7637 44.8734 44.9349 44.9924 45.1568 45.2906 45.2923 45.3924 45.4454 45.5352 45.6281 45.7402 45.7798 45.9020 45.9907 46.0456 46.2583 46.3201 46.4276 46.4863 46.5502 46.6035 46.7404 46.7990 46.8144 46.9619 47.0869 47.1505 47.2835 47.3993 47.4993 47.5659 47.6564 47.7100 47.8123 47.8690 48.0915 48.1515 48.2383 48.3111 48.3909 48.4966 48.5189 48.8401 48.8990 48.9633 49.0368 49.1933 49.3147 49.3905 49.4277 49.5339 49.6632 49.8408 49.8873 49.9770 50.2025 50.2806 50.4043 50.6097 50.6805 50.7281 50.8561 51.0507 51.1709 51.2524 51.4482 51.5671 51.7112 51.8834 52.0531 52.1463 52.2741 52.3798 52.4585 52.6744 52.9389 52.9601 53.1353 53.3046 53.3654 53.4385 53.6266 53.6804 53.9403 54.0796 54.1524 54.3301 54.5289 54.5858 54.7899 54.8390 55.0597 55.1855 55.4750 55.6726 55.8229 55.9632 56.1310 56.2498 56.4309 56.5439 56.6376 56.7865 56.8465 56.9808 57.2090 57.3362 57.4361 57.5997 57.7871 57.8326 57.8618 58.0696 58.1028 58.2163 58.3108 58.4673 58.5232 58.6816 58.8830 58.9934 59.1308 59.2871 59.3551 59.4488 59.6029 59.6453 59.8712 59.9502 60.0259 60.2604 60.3334 60.4894 60.6502 60.8144 60.9302 61.0064 61.1594 61.3792 61.4755 61.6470 61.7908 61.9078 62.0259 62.0714 62.1800 62.3031 62.4509 62.6302 62.7944 62.8734 62.9397 63.0969 63.3693 63.4334 63.6437 63.6726 63.8746 64.0086 64.2202 64.2821 64.3637 64.6905 64.7418 64.8767 65.0633 65.1726 65.1902 65.4150 65.6701 65.8024 65.9022 65.9709 66.1918 66.4706 66.5207 66.7080 66.8389 66.9050 67.0958 67.2455 67.2594 67.6768 67.7681 67.9708 68.1396 68.2647 68.4014 68.5628 68.6590 68.7553 68.8466 69.0218 69.2877 69.4460 69.5503 69.6228 69.7090 69.9183 70.1805 70.2867 70.3951 70.4465 70.5242 70.6378 70.9301 71.0048 71.0895 71.1873 71.4023 71.4717 71.5772 71.7189 71.9712 72.2163 72.2349 72.3097 72.4791 72.5682 72.6245 72.7118 72.9498 73.1496 73.3776 73.4758 73.7027 73.7504 73.7975 74.0610 74.1721 74.3830 74.5387 74.6149 74.7101 74.8497 74.9021 74.9995 75.2023 75.2335 75.4048 75.5434 75.8568 75.9386 76.0448 76.0951 76.1486 76.2791 76.4024 76.5312 76.5963 76.7011 76.8597 76.9210 77.0188 77.1566 77.2665 77.3541 77.4493 77.5279 77.6384 77.7096 77.7385 77.9698 78.0086 78.0611 78.1861 78.3851 78.4935 78.5609 78.6652 78.6931 78.8297 78.9035 78.9620 79.0660 79.0926 79.1482 79.2037 79.3182 79.3985 79.4477 79.5323 79.6149 79.6426 79.6724 79.7410 79.8801 79.9349 80.0649 80.1856 80.2315 80.3184 80.5021 80.5649 80.6340 80.7840 80.8681 80.9583 81.0731 81.1435 81.2908 81.3155 81.4136 81.4679 81.5930 81.6556 81.6919 81.8555 81.9416 82.1735 82.2569 82.3044 82.3937 82.4976 82.5499 82.7065 82.7618 82.8642 82.9606 83.0329 83.1172 83.2048 83.2548 83.3155 83.4966 83.6422 83.7196 83.7374 83.8889 83.9250 84.0725 84.1934 84.2063 84.2486 84.2931 84.4052 84.4863 84.5279 84.6062 84.6239 84.7277 84.9008 84.9200 84.9677 85.0345 85.2337 85.2488 85.3294 85.3584 85.4936 85.5230 85.5975 85.6485 85.7823 85.8495 85.8907 85.9475 86.0058 86.0826 86.1425 86.2642 86.2788 86.3571 86.4523 86.5685 86.6374 86.7205 86.8412 86.9482 87.0589 87.1041 87.2406 87.3653 87.3902 87.4943 87.6558 87.7109 87.8113 87.8305 87.9685 88.0342 88.0988 88.1029 88.1862 88.2886 88.3600 88.4514 88.5118 88.6800 88.7075 88.7684 88.8458 88.9338 89.0583 89.1393 89.2069 89.2788 89.3298 89.3951 89.4269 89.4698 89.5469 89.6063 89.7415 89.8413 89.8611 89.9007 89.9691 90.1171 90.2451 90.3311 90.3601 90.4760 90.5053 90.6920 90.8328 90.8964 90.9291 91.0254 91.0756 91.2038 91.4061 91.5046 91.5640 91.5997 91.6444 91.7210 91.8443 91.9230 91.9678 92.1409 92.2166 92.2336 92.3637 92.4495 92.4749 92.6539 92.7831 92.9195 93.0488 93.1256 93.2028 93.2487 93.3349 93.3799 93.4100 93.4600 93.5564 93.6097 93.7256 93.7483 93.8946 93.9217 94.0279 94.0822 94.1242 94.1564 94.2293 94.3592 94.3810 94.4793 94.6215 94.7081 94.8242 94.8503 94.9610 95.0383 95.1630 95.1844 95.2545 95.3416 95.3859 95.4875 95.5695 95.6785 95.7628 95.7837 95.8710 96.0035 96.0462 96.1273 96.2527 96.3606 96.3786 96.4314 96.5956 96.6469 96.7102 96.7923 96.8504 96.9652 97.0183 97.0576 97.1502 97.1939 97.3209 97.3375 97.4563 97.5160 97.5432 97.6748 97.6946 97.8497 97.8974 98.0542 98.1076 98.3176 98.4366 98.5117 98.5780 98.6066 98.7035 98.7102 98.8366 98.9052 99.0937 99.1572 99.1980 99.3280 99.3329 99.4521 99.5161 99.6332 99.6673 99.9346 99.9516 99.9878 100.1915 100.2423 100.3520 100.4427 100.4917 100.6418 100.6733 100.7444 100.9128 100.9992 101.0789 101.1721 101.2243 101.2965 101.3442 101.4201 101.5889 101.6444 101.8538 101.9963 102.0536 102.1181 102.2874 102.4999 102.5810 102.6426 102.7279 102.7770 102.8681 103.0198 103.0548 103.2058 103.3198 103.3583 103.4725 103.6067 103.6815 103.7241 103.8358 103.9239 104.0946 104.1568 104.2502 104.3741 104.4109 104.5614 104.6306 104.7823 104.8753 104.9956 105.0293 105.0725 105.2132 105.3975 105.5272 105.6542 105.7771 105.8179 105.8509 106.0386 106.0711 106.2043 106.2642 106.3388 106.5303 106.5592 106.5892 106.6883 106.7751 106.9746 107.0437 107.1417 107.2402 107.2692 107.4632 107.4721 107.6195 107.6544 107.7515 107.7829 107.7967 108.0441 108.0645 108.1900 108.3155 108.3418 108.4081 108.4573 108.5092 108.6133 108.8158 108.8749 109.0590 109.1501 109.3470 109.3876 109.4999 109.6905 109.7288 109.8782 109.9412 110.1682 110.2107 110.2639 110.3734 110.4898 110.5135 110.5589 110.6872 110.8958 111.0208 111.1699 111.2357 111.3183 111.4145 111.4587 111.6016 111.6376 111.7932 111.8500 111.8990 111.9891 112.0770 112.2396 112.3251 112.5702 112.6319 112.8459 112.9008 112.9570 113.0485 113.1507 113.3321 113.4445 113.5285 113.5398 113.6652 113.8610 113.9194 114.0267 114.0717 114.1235 114.1637 114.2576 114.3613 114.5003 114.7115 114.7839 114.8608 115.0131 115.0397 115.1873 115.2476 115.2985 115.3589 115.5834 115.6428 115.6856 115.7586 115.7960 115.8300 115.9012 116.0475 116.1482 116.1664 116.2765 116.2954 116.4434 116.5025 116.5381 116.6564 116.7448 116.8710 116.8982 116.9769 117.0158 117.2122 117.2209 117.3741 117.4961 117.6025 117.7360 117.8181 117.8706 118.2727 118.3483 118.4580 118.4947 118.5567 118.5818 118.6939 118.8217 118.8433 118.9746 119.0363 119.1455 119.3507 119.3974 119.4582 119.4912 119.6440 119.8059 120.0470 120.0736 120.1827 120.2677 120.2984 120.4313 120.5519 120.6621 120.8447 120.8879 121.0480 121.1436 121.2669 121.3333 121.5350 121.5970 121.6377 121.7217 121.9040 121.9198 122.2007 122.2136 122.2622 122.4593 122.5414 122.6195 122.6718 122.9611 123.0963 123.3267 123.4322 123.5071 123.7585 123.8354 123.9622 124.3339 124.4808 124.6284 124.7020 124.8428 125.0698 125.2164 125.3724 125.4940 125.6522 125.8755 125.9729 125.9978 126.1714 126.2405 126.4795 126.6088 126.7114 126.9163 127.0852 127.3586 127.4680 127.5523 127.5990 127.7450 127.9309 128.1797 128.3855 128.5587 128.6497 128.8807 128.9558 129.0731 129.2399 129.3368 129.4699 129.4810 129.5952 129.6214 129.7362 129.8030 130.0356 130.1623 130.2284 130.4550 130.5633 130.6216 130.6918 130.8248 131.0838 131.1927 131.2655 131.4141 131.4885 131.7485 131.8737 132.0441 132.2372 132.3259 132.4419 132.5628 132.8092 132.8811 132.9502 132.9892 133.0777 133.1874 133.3469 133.4095 133.5089 133.7608 133.8489 133.9132 134.1655 134.1847 134.3091 134.4837 134.7156 134.9705 135.0899 135.1033 135.1508 135.2777 135.5403 135.6854 135.8343 135.9211 136.0896 136.1915 136.2599 136.4725 136.5558 136.7080 136.8210 136.9466 137.1234 137.2846 137.5097 137.6860 137.7925 137.9365 138.0022 138.2932 138.3765 138.5599 138.7064 138.8305 138.8999 138.9390 139.1139 139.2050 139.4080 139.4880 139.5351 139.9341 140.1215 140.1693 140.5078 140.9316 140.9990 141.0942 141.1424 141.4790 141.5368 141.8245 141.9058 142.1823 142.3106 142.3992 142.4942 142.5899 142.7449 142.9057 143.0283 143.0926 143.1795 143.4181 143.6623 143.8036 143.8988 143.9750 144.1141 144.1864 144.2781 144.4340 144.5693 144.6805 144.7827 144.8584 144.9277 144.9737 145.0897 145.2020 145.3011 145.4349 145.6665 145.8032 145.8680 145.8804 146.1149 146.3421 146.4242 146.5549 146.7296 146.7991 146.8403 146.8925 147.2476 147.5063 147.6738 147.7585 147.9727 147.9989 148.0815 148.1503 148.2869 148.5758 148.6635 148.7542 148.7977 148.9224 148.9397 148.9824 149.0972 149.2619 149.3279 149.4632 149.6270 149.7108 149.7650 149.8715 150.1644 150.2937 150.5057 150.6430 150.7522 150.8664 150.8795 151.1310 151.1964 151.3359 151.4692 151.6098 151.6953 151.8475 151.9925 152.0724 152.2256 152.3692 152.4347 152.6673 152.7523 152.9239 152.9716 153.0973 153.2061 153.2607 153.3548 153.4711 153.6083 153.7434 153.8097 153.8874 154.0553 154.1685 154.5367 154.6093 154.7022 154.8666 155.0016 155.0321 155.2023 155.4688 155.7833 155.9030 156.2992 156.5303 156.5923 156.7217 156.7784 157.0059 157.2445 157.4109 157.6802 157.7463 157.7602 157.9287 158.0241 158.2567 158.3236 158.5224 158.6470 158.7361 158.9309 158.9924 159.1706 159.3898 159.4776 159.5010 159.7745 159.8778 160.0870 160.4224 160.5717 160.7774 161.0214 161.7809 162.1769 162.3051 162.5713 162.9697 163.2701 163.4004 163.9237 164.3039 164.9690 165.5612 165.6960 166.8168 167.8646 168.0482 168.1299 168.2772 168.4981 168.7665 169.1251 169.9414 170.5258 171.0462 171.3553 171.4424 171.7373 171.9300 172.0986 172.3965 172.9952 173.1680 173.4656 173.6990 174.2069 174.2958 174.4439 174.8427 174.9694 175.9713 176.3291 177.0131 177.3141 177.6318 177.9460 178.3215 178.8523 179.1711 179.6111 179.7303 179.9115 180.4543 180.7262 180.9570 181.2021 181.4994 182.2526 182.5865 182.9988 184.8692 185.0204 185.1994 185.6229 185.6949 185.7956 186.0147 186.6743 187.3440 187.6901 187.7903 188.2684 188.4198 188.7578 188.8237 188.9953 189.3363 190.1855 190.2299 190.8118 190.8816 191.4188 191.4823 191.8175 192.1616 192.9717 194.3605 195.0039 195.2336 195.4130 195.8132 195.8908 196.0950 196.9858 197.1691 197.9443 198.0564 198.2753 198.8393 199.3059 200.2714 201.3060 202.6487 203.8192 203.8717 204.0252 204.7235 205.2955 206.8748 207.3042 207.7648 208.2399 209.0104 622.7083 625.3922 632.1034 632.2855 632.6815 632.7412 632.9470 633.3215 634.1423 634.4921 634.7289 635.3683 636.8086 637.5988 637.8895 638.6541 638.6896 641.5661 641.9114 642.1202 643.4061 644.4451 644.6901 645.3100 645.4356 646.4541 647.8200 648.2849 649.0791 649.1016 659.5644 893.8461 905.3040 1199.8523 1200.9158 1201.3549 1202.6915 1203.6561 1208.4901 1210.0184 1212.2082 1213.5819 1214.4369 1215.9298</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="82">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="82">O O O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="82">-0.301849 -0.282006 -0.274706 -0.405568 -0.407131 -0.432823 -0.473114 -0.324665 -0.302294 -0.281337 -0.432628 -0.161602 -0.406760 0.087932 0.132030 0.106063 -0.071166 0.276140 -0.294739 0.012344 0.079188 0.003352 0.366604 0.334053 0.059054 -0.213114 -0.200263 -0.170031 -0.163060 -0.277013 -0.281701 -0.159246 0.266086 0.267470 0.053154 0.304168 -0.039134 -0.173287 0.129874 0.045297 0.389428 -0.284246 -0.273811 -0.132008 0.093284 0.129902 0.105914 0.109071 0.112242 0.095504 0.104233 0.107428 0.116945 0.121300 0.125376 0.055366 0.139454 0.136197 0.174494 0.157994 0.156727 0.096752 0.100172 0.088845 0.099567 0.098116 0.096933 0.159960 0.143694 0.139534 0.129086 0.118958 0.064016 0.095653 0.102046 0.095681 0.084332 0.086823 0.099511 0.120246 0.119516 0.126194</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="82">O O O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="82">8.3018 8.2820 8.2747 8.4056 8.4071 8.4328 8.4731 8.3247 8.3023 8.2813 8.4326 7.1616 7.4068 5.9121 5.8680 5.8939 6.0712 5.7239 6.2947 5.9877 5.9208 5.9966 5.6334 5.6659 5.9409 6.2131 6.2003 6.1700 6.1631 6.2770 6.2817 6.1592 5.7339 5.7325 5.9468 5.6958 6.0391 6.1733 5.8701 5.9547 5.6106 6.2842 6.2738 6.1320 0.9067 0.8701 0.8941 0.8909 0.8878 0.9045 0.8958 0.8926 0.8831 0.8787 0.8746 0.9446 0.8605 0.8638 0.8255 0.8420 0.8433 0.9032 0.8998 0.9112 0.9004 0.9019 0.9031 0.8400 0.8563 0.8605 0.8709 0.8810 0.9360 0.9043 0.8980 0.9043 0.9157 0.9132 0.9005 0.8798 0.8805 0.8738</array>
                     <array dataType="xsd:double" dictRef="o:za" size="82">8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="82">-0.3018 -0.2820 -0.2747 -0.4056 -0.4071 -0.4328 -0.4731 -0.3247 -0.3023 -0.2813 -0.4326 -0.1616 -0.4068 0.0879 0.1320 0.1061 -0.0712 0.2761 -0.2947 0.0123 0.0792 0.0034 0.3666 0.3341 0.0591 -0.2131 -0.2003 -0.1700 -0.1631 -0.2770 -0.2817 -0.1592 0.2661 0.2675 0.0532 0.3042 -0.0391 -0.1733 0.1299 0.0453 0.3894 -0.2842 -0.2738 -0.1320 0.0933 0.1299 0.1059 0.1091 0.1122 0.0955 0.1042 0.1074 0.1169 0.1213 0.1254 0.0554 0.1395 0.1362 0.1745 0.1580 0.1567 0.0968 0.1002 0.0888 0.0996 0.0981 0.0969 0.1600 0.1437 0.1395 0.1291 0.1190 0.0640 0.0957 0.1020 0.0957 0.0843 0.0868 0.0995 0.1202 0.1195 0.1262</array>
                     <array dataType="xsd:double" dictRef="o:va" size="82">2.1128 2.1297 2.1128 2.0986 2.0983 2.0730 2.0335 2.0410 2.1132 2.1251 2.0630 3.1483 3.0232 3.7140 3.7919 3.8559 3.7438 4.3309 3.9709 3.5294 3.7084 3.9299 4.2605 4.1914 3.8464 3.9586 3.9261 3.9185 3.9157 3.9354 3.9368 3.8912 4.3794 3.5308 4.0863 3.8991 4.0994 3.8648 3.9308 3.8249 4.1621 3.9238 3.9427 3.8632 1.0491 1.0379 1.0236 1.0212 1.0168 1.0137 1.0042 1.0112 1.0518 1.0098 1.0033 1.0369 1.0065 1.0167 1.0571 0.9921 0.9920 1.0029 1.0039 1.0144 1.0042 1.0021 1.0083 0.9894 0.9972 1.0072 0.9939 1.0007 1.0331 1.0017 1.0116 1.0018 1.0102 1.0112 1.0048 0.9847 0.9854 0.9936</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="82">2.1128 2.1297 2.1128 2.0986 2.0983 2.0730 2.0335 2.0410 2.1132 2.1251 2.0630 3.1483 3.0232 3.7140 3.7919 3.8559 3.7438 4.3309 3.9709 3.5294 3.7084 3.9299 4.2605 4.1914 3.8464 3.9586 3.9261 3.9185 3.9157 3.9354 3.9368 3.8912 4.3794 3.5308 4.0863 3.8991 4.0994 3.8648 3.9308 3.8249 4.1621 3.9238 3.9427 3.8632 1.0491 1.0379 1.0236 1.0212 1.0168 1.0137 1.0042 1.0112 1.0518 1.0098 1.0033 1.0369 1.0065 1.0167 1.0571 0.9921 0.9920 1.0029 1.0039 1.0144 1.0042 1.0021 1.0083 0.9894 0.9972 1.0072 0.9939 1.0007 1.0331 1.0017 1.0116 1.0018 1.0102 1.0112 1.0048 0.9847 0.9854 0.9936</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="82">0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -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="84">0.8192 1.1472 0.8453 1.1843 1.1610 0.8991 1.9806 1.9905 1.9434 1.9175 1.0544 0.9666 1.1480 0.8952 0.9386 1.1506 1.9412 0.8794 1.3122 0.9246 1.2268 1.5764 0.9134 0.8743 0.9342 1.0182 0.9472 0.9851 0.9505 1.0066 0.8275 1.0028 1.0096 0.9854 0.9916 0.9856 1.3496 1.3346 0.9030 0.9597 1.0031 1.0069 0.9798 0.9807 0.9346 0.9132 1.0216 1.4610 0.9886 1.4460 0.9955 1.4010 0.9823 1.4151 0.9836 0.9935 0.9923 0.9809 0.9873 0.9921 0.9836 0.9792 0.9500 1.4454 1.3415 1.3568 1.3993 0.9784 0.9745 0.9832 0.9907 0.9863 0.9158 0.9417 1.0023 0.9806 0.9922 0.9930 0.9950 0.9811 0.9966 0.9776 0.9766 0.9818</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="84">0 14 0 23 1 15 1 22 2 17 2 21 3 17 4 22 5 23 6 32 7 34 7 38 8 35 8 43 9 38 9 40 10 40 11 20 11 32 11 58 12 33 12 36 13 14 13 16 13 17 13 44 14 15 14 45 15 18 15 46 16 19 16 47 16 48 18 49 18 50 18 51 19 25 19 26 20 21 20 22 20 52 21 53 21 54 23 24 24 29 24 30 24 55 25 27 25 56 26 28 26 57 27 31 27 59 28 31 28 60 29 61 29 62 29 63 30 64 30 65 30 66 31 67 32 33 33 34 34 35 35 37 36 37 36 68 37 69 38 70 38 71 39 40 39 41 39 42 39 72 41 73 41 74 41 75 42 76 42 77 42 78 43 79 43 80 43 81</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.048765768</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2141.525080029997</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-24.01463 25.25630 1.24167 10.30639 -12.91988 -2.61348 4.22572 -4.50186 -0.27614</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.90660</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.38798</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
