<?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 5s2p1d 11s6p2d1f 7s7p6d2f1g</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 3s2p1d 5s3p2d1f 6s4p3d2f1g</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="93">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="93">C C C C C C C H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag C C H H H O C C H H H O H C H H H H C C H H H O H C H H H H C H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="93">1 1 1 1 1 1 1 2 2 1 1 2 2 3 3 3 3 3 2 1 2 2 1 2 1 2 2 2 1 2 2 2 1 2 1 1 2 2 2 1 2 2 2 1 2 1 1 2 2 2 1 2 2 2 2 4 1 1 2 2 2 3 1 1 2 2 2 3 2 1 2 2 2 2 1 1 2 2 2 3 2 1 2 2 2 2 1 2 2 2 2 2 2</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ag</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ag</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
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                        y3="-0.540387"
                        z3="-1.006079"/>
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                        x3="2.273237"
                        y3="-1.628378"
                        z3="-0.089581"/>
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                        x3="0.981033"
                        y3="-2.316951"
                        z3="-0.16679"/>
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                        x3="0.067662"
                        y3="-2.023868"
                        z3="-1.26222"/>
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                        x3="0.250885"
                        y3="-0.860095"
                        z3="-2.042708"/>
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                        y3="0.149975"
                        z3="-1.616374"/>
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                        y3="-2.676245"
                        z3="-1.250396"/>
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                        x3="-1.633423"
                        y3="-2.92062"
                        z3="-2.259319"/>
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                        y3="-3.620041"
                        z3="-0.708217"/>
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                        y3="-2.052862"
                        z3="0.849945"/>
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                        x3="4.553778"
                        y3="-1.434238"
                        z3="1.068668"/>
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                        x3="5.133827"
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                        z3="1.676699"/>
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                        id="a13"
                        x3="5.051027"
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                        z3="0.365227"/>
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                        y3="1.72016"
                        z3="-0.184236"/>
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                        x3="4.466526"
                        y3="-0.073001"
                        z3="1.791158"/>
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                        x3="3.862149"
                        y3="0.594886"
                        z3="1.171285"/>
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                        z3="3.653905"/>
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                        z3="2.492832"/>
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                        z3="-0.552982"/>
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                        z3="0.450695"/>
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                        z3="-0.931839"/>
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                        id="a43"
                        x3="-5.311458"
                        y3="-0.382777"
                        z3="-0.44939"/>
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                        z3="-0.9528"/>
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                        z3="-1.94083"/>
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                        z3="1.256565"/>
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                        id="a48"
                        x3="-2.761926"
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                        z3="1.481295"/>
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                        id="a49"
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                        id="a50"
                        x3="-1.155323"
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
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                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
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                  <bond atomRefs2="a33 a34" order="S"/>
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                  <bond atomRefs2="a35 a36" order="S"/>
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                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
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                  <bond atomRefs2="a51 a54" order="S"/>
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                  <bond atomRefs2="a62 a92" order="S"/>
                  <bond atomRefs2="a62 a93" order="S"/>
                  <bond atomRefs2="a63 a82" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
                  <bond atomRefs2="a63 a86" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
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                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
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                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a76 a79" order="S"/>
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                  <bond atomRefs2="a82 a84" order="S"/>
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                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
               </bondArray>
               <formula concise="C30H54O8Ag">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">596.1844000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H29O5.C3H9O.2C3H8O.Ag/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;3*1-3(2)4;/h7,9,14,22,26H,8,10-11H2,1-6H3;3H,4H2,1-2H3;2*3-4H,1-2H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,40,47,51,25,29,33,7,44,20,11,35,46,23,4,10,2,3,5,1,6,14,15,16,17,18;58,70,57,62;64,82,63,68;76,87,75,80;56/E:(1,2)(3,4)(5,6);3*(1,2);/CRV:7.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1;4.3;;;/rA:93C3C3C3C3C3CCHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHC3HC3CHHHCHHHHAgCCHHHO3CCHHHOHCHHHHCCHHHO3HCHHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s2;s10;s11;s11;s10;s3;s5;s1;s6;s18;s6;s20;s20;s11;s23;s23;s25;s25;s25;s23;s29;s29;s29;s7;s33;s33;s35;s36;s36;s36;s35;s40;s40;s40;s20;s44;s44;s46;s47;s47;s47;s46;s51;s51;s51;s14;s33s35;;s57;s58;s58;s58;s57;;s63;s64;s64;s64;s63;s68;s57;s70;s70;s70;s57;;s75;s76;s76;s76;s56s75;s80;s63;s82;s82;s82;s63;s75;s87;s87;s87;s75;s62;s62;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">2545</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">Humulone_Ag_trans_enol_IPA_3mer_TS</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">1</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">316</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1990</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5752.2929951475 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-05</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-08</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">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-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">6.686e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750 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">0.684 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.467 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="7">wB97X-D3 Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">10240</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="279">0.00 0.00 0.00 0.00 0.00 0.00 -224.57 13.54 16.03 17.23 22.94 26.33 28.84 37.72 41.14 44.67 46.03 51.51 52.60 54.12 58.37 61.96 70.11 73.64 74.30 81.16 91.94 94.34 100.92 105.79 110.00 118.56 124.85 125.82 136.64 142.07 151.28 154.06 165.48 170.12 186.73 195.78 199.58 205.28 209.37 217.13 223.12 226.36 230.11 231.81 236.53 248.44 252.45 261.49 268.12 269.21 270.78 286.04 292.72 300.45 304.63 321.87 329.35 360.11 364.96 372.89 378.46 379.28 388.54 395.79 404.35 412.22 415.23 423.19 443.74 449.06 457.86 470.08 481.66 486.50 490.10 493.35 496.60 500.79 508.42 521.74 541.79 563.74 578.04 582.02 624.97 665.78 686.95 710.18 737.29 765.69 794.23 802.80 810.74 816.35 822.15 830.70 840.80 847.47 862.98 876.04 879.52 903.60 919.42 925.38 928.15 938.28 940.60 941.99 943.14 950.99 952.74 957.41 957.93 967.73 971.44 974.00 983.55 985.44 985.84 990.43 1004.03 1023.94 1027.70 1033.76 1051.91 1069.44 1094.89 1099.94 1103.06 1105.28 1106.82 1118.81 1125.89 1131.61 1141.57 1154.58 1156.85 1162.22 1167.39 1169.45 1182.82 1187.62 1201.80 1202.93 1204.36 1205.22 1212.04 1234.43 1244.59 1256.22 1269.91 1284.43 1293.43 1317.21 1323.67 1326.99 1331.63 1347.97 1363.31 1368.22 1376.35 1376.70 1378.81 1384.44 1390.31 1395.40 1399.35 1407.01 1410.47 1415.47 1418.65 1420.92 1424.32 1424.73 1426.73 1428.32 1429.04 1432.28 1433.78 1435.14 1436.50 1445.54 1453.01 1461.58 1463.95 1469.73 1474.34 1475.18 1477.65 1479.26 1484.21 1487.08 1487.47 1488.35 1489.72 1493.15 1495.08 1495.38 1496.11 1497.49 1497.88 1500.75 1503.72 1505.36 1505.82 1506.88 1507.91 1510.33 1510.99 1514.22 1516.98 1531.64 1555.98 1600.45 1643.35 1672.87 1685.22 1707.27 1758.97 1862.23 2869.33 3020.07 3052.37 3052.98 3053.08 3053.36 3055.32 3055.46 3055.71 3056.45 3061.77 3062.29 3063.11 3066.96 3067.23 3069.50 3076.76 3089.88 3095.42 3117.42 3120.80 3123.15 3123.66 3125.26 3125.31 3130.20 3130.59 3131.18 3135.24 3135.82 3135.84 3137.00 3140.27 3141.10 3143.12 3147.59 3147.79 3147.88 3148.75 3151.55 3152.61 3154.12 3154.56 3162.02 3163.94 3164.27 3167.73 3167.97 3175.65 3405.79 3666.49 3684.29 3695.79</array>
                     <matrix cols="279"
                             dataType="xsd:double"
                             dictRef="cc:displacement"
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                        z3="-1.83254"/>
                  <atom elementType="H"
                        id="a79"
                        x3="-6.225605"
                        y3="2.619295"
                        z3="-2.976024"/>
                  <atom elementType="O"
                        id="a80"
                        x3="-3.273929"
                        y3="1.192359"
                        z3="-3.5703"/>
                  <atom elementType="H"
                        id="a81"
                        x3="-2.521494"
                        y3="1.305813"
                        z3="-4.191852"/>
                  <atom elementType="C"
                        id="a82"
                        x3="-0.04023"
                        y3="3.446081"
                        z3="-4.601493"/>
                  <atom elementType="H"
                        id="a83"
                        x3="0.420952"
                        y3="4.301155"
                        z3="-5.09662"/>
                  <atom elementType="H"
                        id="a84"
                        x3="-0.985473"
                        y3="3.777988"
                        z3="-4.167876"/>
                  <atom elementType="H"
                        id="a85"
                        x3="0.623996"
                        y3="3.120084"
                        z3="-3.798368"/>
                  <atom elementType="H"
                        id="a86"
                        x3="-0.921161"
                        y3="2.663403"
                        z3="-6.391626"/>
                  <atom elementType="C"
                        id="a87"
                        x3="-4.684534"
                        y3="2.167919"
                        z3="-5.265197"/>
                  <atom elementType="H"
                        id="a88"
                        x3="-5.101127"
                        y3="1.197429"
                        z3="-5.537963"/>
                  <atom elementType="H"
                        id="a89"
                        x3="-5.432338"
                        y3="2.93603"
                        z3="-5.463346"/>
                  <atom elementType="H"
                        id="a90"
                        x3="-3.823406"
                        y3="2.363665"
                        z3="-5.905674"/>
                  <atom elementType="H"
                        id="a91"
                        x3="-3.874191"
                        y3="3.164146"
                        z3="-3.548431"/>
                  <atom elementType="H"
                        id="a92"
                        x3="0.58999"
                        y3="-2.802638"
                        z3="-2.592407"/>
                  <atom elementType="H"
                        id="a93"
                        x3="0.116829"
                        y3="-2.428988"
                        z3="-4.069787"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a14 a55" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a56 a80" order="S"/>
                  <bond atomRefs2="a57 a70" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a57 a74" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a62 a92" order="S"/>
                  <bond atomRefs2="a62 a93" order="S"/>
                  <bond atomRefs2="a63 a82" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
                  <bond atomRefs2="a63 a86" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a70 a73" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a75 a87" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a76 a79" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a87 a90" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
               </bondArray>
               <formula concise="C30H54O8Ag">
                  <atomArray count="30 54 8 1" elementType="C H O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">596.1844000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H29O5.C3H9O.2C3H8O.Ag/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;3*1-3(2)4;/h7,9,14,22,26H,8,10-11H2,1-6H3;3H,4H2,1-2H3;2*3-4H,1-2H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,40,47,51,25,29,33,7,44,20,11,35,46,23,4,10,2,3,5,1,6,14,15,16,17,18;58,70,57,62;64,82,63,68;76,87,75,80;56/E:(1,2)(3,4)(5,6);3*(1,2);/CRV:7.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1;4.3;;;/rA:93C3C3C3C3C3CCHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHC3HC3CHHHCHHHHAgCCHHHO3CCHHHOHCHHHHCCHHHO3HCHHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s2;s10;s11;s11;s10;s3;s5;s1;s6;s18;s6;s20;s20;s11;s23;s23;s25;s25;s25;s23;s29;s29;s29;s7;s33;s33;s35;s36;s36;s36;s35;s40;s40;s40;s20;s44;s44;s46;s47;s47;s47;s46;s51;s51;s51;s14;s33s35;;s57;s58;s58;s58;s57;;s63;s64;s64;s64;s63;s68;s57;s70;s70;s70;s57;;s75;s76;s76;s76;s56s75;s80;s63;s82;s82;s82;s63;s75;s87;s87;s87;s75;s62;s62;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1924.56740286</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">5752.29299515</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-7676.86039801</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-14109.99320918</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">6433.13281117</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3750.38024392</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1825.81284105</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.05408800</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">157.999878329008</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">157.999878329008</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">315.999756658017</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-182.268616453504</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1990">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 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23.3461 23.4865 23.4976 23.6695 23.6904 23.7817 23.8320 23.8454 24.0413 24.1213 24.1637 24.2493 24.3228 24.3559 24.5110 24.6112 24.6892 24.8262 24.9054 24.9594 25.0439 25.0662 25.2769 25.3881 25.4613 25.4908 25.5384 25.6278 25.7242 25.7458 25.8702 25.8886 25.9754 26.0632 26.1595 26.1731 26.3102 26.3604 26.4316 26.5515 26.5788 26.5955 26.6401 26.7442 26.8121 26.8606 26.9418 27.0553 27.0875 27.2151 27.2638 27.2920 27.3441 27.4181 27.4887 27.5716 27.6465 27.7191 27.7748 27.9311 27.9597 28.0131 28.0644 28.1653 28.2142 28.2388 28.4203 28.4846 28.5834 28.6364 28.6938 28.8138 28.8972 28.9910 29.0931 29.1514 29.2456 29.3044 29.3799 29.4869 29.6274 29.6636 29.7236 29.7947 29.8260 29.9124 29.9890 30.0962 30.1826 30.2803 30.3939 30.4601 30.5070 30.6328 30.7046 30.7305 30.8748 30.9450 31.0103 31.1119 31.1452 31.2842 31.3239 31.5119 31.5473 31.5876 31.5904 31.7161 31.8351 31.8858 31.9054 32.0432 32.0598 32.1634 32.2164 32.2903 32.4072 32.5331 32.6273 32.6553 32.7477 32.8194 32.8570 32.8992 32.9975 33.0571 33.1394 33.2168 33.3387 33.3725 33.4192 33.4546 33.5698 33.6077 33.7037 33.7818 33.9660 34.0622 34.0905 34.1127 34.2134 34.2880 34.4699 34.5085 34.5753 34.6992 34.7440 34.8406 34.9747 35.0351 35.0857 35.1104 35.2607 35.2861 35.3327 35.5087 35.6087 35.6655 35.7990 35.8532 35.9531 36.0240 36.2046 36.2517 36.3090 36.4893 36.5799 36.6053 36.6924 36.7573 36.8405 36.9369 36.9508 37.0957 37.1700 37.2071 37.2613 37.3902 37.4478 37.5397 37.6852 37.8072 37.9122 37.9422 37.9968 38.0159 38.0681 38.1873 38.2819 38.2953 38.3633 38.4860 38.5578 38.5893 38.7089 38.7461 38.8853 38.9127 39.0092 39.0502 39.2059 39.2938 39.3581 39.4603 39.4710 39.5693 39.5897 39.7065 39.7426 39.8371 39.9542 39.9878 40.0664 40.0918 40.1129 40.1845 40.2595 40.3824 40.4833 40.5909 40.6047 40.6414 40.6862 40.7826 40.8471 40.8988 40.9700 41.0277 41.1386 41.2054 41.2315 41.2904 41.3962 41.4625 41.4865 41.5725 41.6855 41.7225 41.8479 41.8998 41.9216 41.9865 42.0196 42.0619 42.2514 42.2720 42.3295 42.3543 42.4017 42.4513 42.6208 42.6477 42.6792 42.7711 42.8887 42.9301 42.9847 43.0885 43.1282 43.1951 43.3196 43.4989 43.5088 43.6042 43.6640 43.7619 43.9154 43.9558 44.0801 44.1898 44.2388 44.3568 44.4017 44.5114 44.5734 44.6572 44.7075 44.7301 44.8087 44.8548 44.9316 44.9623 45.1306 45.2346 45.2600 45.4222 45.4475 45.5145 45.5990 45.7073 45.8350 45.9126 45.9828 46.1205 46.3088 46.3644 46.4505 46.5305 46.8159 46.8364 46.9727 47.0288 47.0786 47.3136 47.4183 47.5628 47.6298 47.7336 47.8517 48.0777 48.1418 48.2845 48.4357 48.5684 48.7458 48.9355 49.1026 49.2396 49.3409 49.5347 49.7045 49.8517 50.0209 50.2559 50.5010 50.5444 50.8209 50.8632 51.0044 51.1266 51.3014 51.4865 51.6416 51.7861 51.9136 52.0364 52.0541 52.1603 52.2901 52.5681 52.7219 52.8143 52.9806 53.1309 53.2165 53.4031 53.5994 53.9709 53.9951 54.1602 54.2027 54.3778 54.4854 54.5795 54.6674 54.7766 54.9278 54.9672 55.1354 55.2433 55.3520 55.5425 55.6585 55.7420 55.8359 55.8887 55.9092 56.0582 56.0749 56.1797 56.5877 56.6642 56.7387 56.8821 57.0940 57.2002 57.2411 57.2661 57.5476 57.6392 57.8449 58.0541 58.1119 58.2502 58.2756 58.4333 58.4835 58.6595 58.8667 58.9402 59.0016 59.2901 59.3505 59.3992 59.4666 59.5775 59.6263 59.7784 60.1003 60.2056 60.3526 60.4866 60.6848 60.8403 61.0072 61.1560 61.2781 61.3099 61.4467 61.6017 61.7330 61.7510 61.9307 62.0197 62.3259 62.3705 62.4510 62.6388 62.7451 62.8896 62.9615 62.9969 63.2698 63.3020 63.5276 63.7933 63.8796 63.9839 63.9948 64.1562 64.3761 64.6908 64.8690 65.3267 65.4579 65.5499 65.7777 65.9789 66.0767 66.2955 66.3481 66.7273 66.8484 67.1185 67.2855 67.3706 67.4760 67.6553 67.6699 67.9232 68.0456 68.1199 68.2408 68.2740 68.4321 68.5311 68.5780 68.6736 68.6968 68.8769 68.9313 68.9654 69.1423 69.1754 69.2703 69.3514 69.4003 69.5632 69.6223 69.7272 69.8440 69.9256 70.0574 70.2098 70.2849 70.3631 70.4312 70.6222 70.6912 70.8584 70.9527 71.0692 71.1371 71.2883 71.3852 71.5000 71.6106 71.7530 71.8245 71.9531 72.0913 72.1945 72.4149 72.4562 72.6108 72.8519 72.9627 73.0223 73.1125 73.3031 73.3683 73.4206 73.5015 73.7043 73.7714 73.9081 73.9805 74.0695 74.1846 74.2507 74.3282 74.4628 74.6084 74.7476 74.8362 74.9057 75.0482 75.2381 75.3024 75.3889 75.5659 75.6608 75.7239 75.7874 75.8423 76.0584 76.1260 76.2167 76.2584 76.3833 76.5735 76.6077 76.7120 76.7636 76.8376 76.8948 76.9946 77.1015 77.1933 77.2919 77.3956 77.4256 77.4851 77.5658 77.6658 77.6797 77.7350 77.8104 77.8930 77.9230 78.0266 78.0746 78.1913 78.3433 78.4511 78.4840 78.5746 78.6051 78.7060 78.7508 78.8338 78.9286 78.9962 79.0850 79.0921 79.2499 79.3133 79.4914 79.5692 79.5992 79.6820 79.7449 79.8450 79.9380 80.0076 80.1189 80.2712 80.3535 80.4018 80.4211 80.5059 80.6025 80.6903 80.7643 80.9031 80.9535 81.1250 81.1538 81.1822 81.3427 81.4437 81.4978 81.5408 81.5991 81.6450 81.7643 81.8563 81.9142 82.0466 82.1011 82.1422 82.2503 82.3252 82.3974 82.4630 82.5928 82.6544 82.6871 82.8195 82.9347 83.0133 83.0494 83.1771 83.2351 83.3275 83.4186 83.4910 83.5590 83.6732 83.6902 83.7343 83.8753 83.9263 84.0162 84.0407 84.1494 84.2103 84.2507 84.4294 84.4425 84.5134 84.6249 84.6659 84.7265 84.8025 84.9808 84.9955 85.1713 85.2076 85.2768 85.3671 85.4197 85.4750 85.5419 85.6368 85.7390 85.7944 85.9011 85.9364 86.0150 86.1326 86.2070 86.2378 86.3095 86.3586 86.4382 86.4594 86.5245 86.6791 86.7277 86.7917 86.8448 86.8864 86.9797 87.0120 87.1611 87.1871 87.3231 87.4018 87.4743 87.5502 87.5976 87.7995 87.8992 87.9835 88.0170 88.0385 88.0861 88.1806 88.2250 88.4081 88.5016 88.5725 88.6707 88.7195 88.8525 88.8879 88.9916 89.1144 89.1261 89.2254 89.3252 89.4032 89.4754 89.5529 89.6708 89.7921 89.9060 89.9410 90.0391 90.1322 90.1388 90.2709 90.3019 90.3998 90.4782 90.6050 90.7057 90.8170 90.8545 90.9661 91.0793 91.1365 91.2214 91.2689 91.3313 91.4632 91.5050 91.5979 91.6724 91.7570 91.8451 91.9118 91.9937 92.0743 92.1326 92.1860 92.3089 92.3853 92.4487 92.5087 92.5673 92.6759 92.7059 92.8109 92.8451 92.9064 92.9399 93.0186 93.0840 93.1664 93.2265 93.2990 93.4142 93.4523 93.5788 93.6598 93.7261 93.9080 93.9493 93.9687 93.9995 94.1294 94.3466 94.3792 94.4813 94.5217 94.6099 94.7214 94.7597 94.8185 94.9339 95.0847 95.0969 95.1952 95.3212 95.3889 95.4522 95.5105 95.6548 95.7185 95.8506 95.8861 96.0160 96.0391 96.0738 96.1037 96.1530 96.2794 96.3937 96.5116 96.5836 96.6255 96.6413 96.7347 96.7934 96.8954 97.0187 97.1038 97.1806 97.2589 97.3393 97.3835 97.4241 97.4924 97.7455 97.8016 97.8388 97.9485 97.9790 98.0109 98.1721 98.2677 98.4465 98.5850 98.6445 98.7369 98.8196 98.9034 99.0776 99.1034 99.1383 99.2374 99.2727 99.5060 99.5319 99.7503 99.7728 99.9170 99.9549 100.0887 100.1650 100.3043 100.3310 100.4216 100.5143 100.5859 100.6860 100.7542 100.8807 100.9573 101.0054 101.0966 101.1016 101.1940 101.3208 101.3864 101.4988 101.5183 101.5761 101.6395 101.7333 101.8851 102.0500 102.1999 102.2190 102.3139 102.4028 102.5969 102.6133 102.7667 102.8327 102.9592 103.1206 103.1298 103.2701 103.3784 103.4224 103.5519 103.6878 103.6979 103.7691 103.9537 104.0919 104.1104 104.2462 104.3376 104.4099 104.5707 104.6754 104.7414 104.7686 104.8574 104.9833 105.0574 105.1323 105.1623 105.2898 105.4151 105.4877 105.5903 105.6114 105.7412 105.8297 105.8643 105.9064 106.1203 106.2543 106.3890 106.4613 106.5116 106.5499 106.6731 106.7030 106.8286 106.9443 106.9807 107.0264 107.1805 107.2749 107.3266 107.4672 107.4985 107.6250 107.7058 107.8566 107.9059 107.9422 108.0733 108.1440 108.2165 108.2489 108.4102 108.4631 108.6110 108.6434 108.7383 108.8155 108.8652 108.9106 108.9800 109.0178 109.1728 109.2423 109.3634 109.4846 109.5273 109.5781 109.6768 109.7146 109.8077 109.9045 109.9507 110.0311 110.1835 110.2432 110.3322 110.3963 110.4096 110.4592 110.6164 110.6861 110.7436 110.7785 110.8799 110.9674 111.0275 111.1413 111.1910 111.2732 111.3428 111.4155 111.5268 111.5984 111.6506 111.7936 111.8850 111.9340 111.9499 111.9921 112.1499 112.2146 112.2517 112.3327 112.3670 112.4232 112.4925 112.5423 112.6567 112.7082 112.7729 112.8128 112.9088 112.9897 113.0250 113.0415 113.2298 113.3100 113.3706 113.4396 113.4716 113.5388 113.6014 113.6420 113.7231 113.8281 113.8438 113.8979 113.9975 114.0875 114.2216 114.2248 114.2522 114.3650 114.3887 114.5088 114.5145 114.6708 114.7101 114.7534 114.8846 114.9314 115.0078 115.1161 115.1497 115.2961 115.3428 115.3708 115.5011 115.6006 115.6140 115.6515 115.8181 115.9136 115.9938 116.0604 116.2559 116.3372 116.4433 116.4936 116.6731 116.7179 116.7534 116.8732 116.9793 117.1339 117.1943 117.3312 117.3600 117.4400 117.5318 117.6712 117.7588 117.8397 117.8884 117.9222 118.0586 118.1655 118.2630 118.3711 118.4994 118.5969 118.7438 118.8226 118.9149 118.9366 119.0273 119.1195 119.2942 119.3311 119.3931 119.5365 119.6321 119.8340 119.8931 119.9197 119.9746 120.0797 120.1548 120.2668 120.3600 120.4228 120.5902 120.6671 120.7590 120.9262 120.9910 121.1077 121.2541 121.4685 121.6055 121.6347 121.8017 121.8827 121.9670 122.0519 122.3289 122.3842 122.5292 122.6575 122.7821 122.8173 122.9210 123.1439 123.3385 123.4439 123.4825 123.5593 123.7740 123.8304 123.9399 124.0517 124.2076 124.2828 124.3346 124.5395 124.6940 124.8013 124.8347 124.9206 125.0401 125.1828 125.3226 125.4062 125.5677 125.6214 125.6986 125.7572 125.8119 125.9172 125.9986 126.3470 126.3709 126.4531 126.5459 126.6472 126.8098 126.8907 127.0129 127.1118 127.2193 127.3597 127.3893 127.4523 127.5953 127.6619 127.8187 127.8829 128.0202 128.0863 128.2212 128.3973 128.4738 128.6041 128.6564 128.7867 128.8874 129.0407 129.1921 129.4135 129.4656 129.6438 129.8463 130.0005 130.2476 130.3451 130.4204 130.4586 130.5186 130.5611 130.7089 130.7520 130.8849 130.9844 131.1134 131.1881 131.3000 131.4198 131.5310 131.5955 131.6863 131.7580 131.9885 132.1193 132.2802 132.3376 132.5381 132.7183 132.8862 132.9580 133.1028 133.1255 133.5155 133.5702 133.6467 133.8511 133.9058 134.1834 134.2274 134.5698 134.6091 134.6919 134.8450 134.9326 135.0221 135.1381 135.3723 135.5682 135.7077 135.9694 136.1424 136.3404 136.4885 136.5747 136.8639 137.0131 137.1719 137.2875 137.4067 137.7030 137.7660 137.7720 138.1758 138.4029 138.4785 138.7309 138.8384 138.9587 139.1249 139.2291 139.3594 139.3887 139.5530 139.6805 139.7855 139.8378 140.0218 140.0371 140.1765 140.3238 140.3804 140.5825 140.7546 140.8408 141.0077 141.1210 141.3156 141.4756 141.5598 141.6881 141.9420 142.0093 142.1119 142.2453 142.3088 142.4213 142.4500 142.5900 142.7198 142.8286 142.9777 143.0616 143.1956 143.2105 143.2855 143.4186 143.4548 143.5429 143.6705 143.7893 143.8686 143.9075 143.9710 144.1176 144.2867 144.5565 144.6150 144.6783 144.8651 144.9798 145.1566 145.2456 145.4269 145.5419 145.6797 145.7609 145.8500 145.9653 146.0857 146.1188 146.2179 146.2354 146.3318 146.4118 146.4282 146.6057 146.6181 146.6525 146.7439 146.8183 146.9595 146.9787 147.0912 147.1739 147.2131 147.2900 147.3348 147.4984 147.6510 147.7065 147.7644 147.9087 147.9450 148.0137 148.0943 148.1465 148.3993 148.4272 148.4739 148.5841 148.6753 149.0603 149.1838 149.3715 149.4107 149.5144 149.7973 149.8333 149.8959 150.0957 150.2478 150.2702 150.4619 150.8031 150.9341 151.0283 151.1563 151.2221 151.3993 151.4661 151.5282 151.5737 151.6525 151.8505 151.9746 152.1982 152.2311 152.3030 152.3704 152.4471 152.5272 152.6362 152.7881 152.8305 152.9065 152.9804 153.1077 153.1579 153.4419 153.4822 153.5870 153.6414 153.8672 153.9354 154.1350 154.2868 154.3802 154.4638 154.5658 154.6985 154.8244 155.0644 155.0714 155.1535 155.2553 155.3366 155.4768 155.6016 155.6679 155.7716 155.9012 155.9894 156.1752 156.2099 156.3903 156.5345 156.8041 156.8592 157.0353 157.1033 157.3401 157.4035 157.5305 157.7734 157.9012 157.9401 158.1162 158.1312 158.2283 158.3445 158.5378 158.5879 159.2319 159.5967 159.8378 160.9070 161.4290 161.6990 162.2887 162.4711 162.7532 162.8824 163.5079 164.5017 164.9529 165.7651 166.2858 166.8646 167.1174 167.8226 168.3476 169.2767 169.8248 172.0347 172.1602 172.9213 173.4150 173.4704 175.2090 176.3785 176.9616 177.6636 178.2046 178.6501 179.1623 179.7682 179.9929 180.3480 181.0864 181.6734 182.0891 182.4127 182.7970 182.9072 183.1556 184.4623 185.5158 185.5845 186.0094 186.3772 186.5967 187.0337 187.3952 187.9029 188.0181 188.2707 188.4112 189.6384 190.1179 190.8100 190.9197 192.5510 194.0201 194.2203 194.6623 194.9955 195.0915 195.4660 196.0391 196.5807 196.8104 197.0850 198.0785 199.1999 199.8623 201.7014 202.0558 202.8468 205.0879 205.7498 206.3722 207.2306 208.2220 211.1688 211.9521 212.4404 623.0044 623.5569 624.2106 626.3011 627.1644 628.6352 629.0626 629.9430 632.4223 634.0609 635.3194 635.6376 637.7714 638.3363 639.0752 640.0266 641.0339 642.6339 643.0816 643.8219 643.9364 644.0674 644.3304 646.1488 646.5279 646.8093 647.5276 647.8564 648.9744 649.4992 937.6907 1200.0883 1203.1917 1203.6973 1204.8096 1205.6311 1206.9234 1209.9476 1213.9493 3029.7676</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="93">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="93">C C C C C C C H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag C C H H H O C C H H H O H C H H H H C C H H H O H C H H H H C H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="93">0.040631 -0.284355 0.137078 -0.009420 0.020846 0.707937 -0.181487 0.106465 0.128796 0.292320 -0.137452 0.112111 0.116687 -0.253022 -0.427302 -0.576229 -0.385989 -0.403480 0.219051 -0.301770 0.130027 0.119910 0.003199 0.045028 -0.248326 0.093018 0.078973 0.092958 -0.265309 0.089091 0.090008 0.094983 -0.167664 0.157978 0.110007 -0.231497 0.130606 0.095162 0.092930 -0.233654 0.088021 0.127460 0.093919 -0.142526 0.137276 0.064402 -0.263708 0.099153 0.134834 0.096557 -0.224613 0.132479 0.094774 0.074876 0.240319 0.163528 0.061602 -0.246717 0.081158 0.126109 0.115048 -0.102354 0.186637 -0.273455 0.066151 0.095319 0.098398 -0.396968 0.215696 -0.220433 0.117146 0.091936 0.083977 0.119480 0.124557 -0.264012 0.095567 0.058220 0.117904 -0.402179 0.266056 -0.288126 0.116781 0.078883 0.083016 0.067910 -0.223432 0.091049 0.093417 0.083807 0.065092 0.257888 0.243277</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="93">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="93">C C C C C C C H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag C C H H H O C C H H H O H C H H H H C C H H H O H C H H H H C H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="93">-0.272693 -0.144405 -0.261709 -0.130758 -0.288985 -0.251403 -0.009695 0.024204 0.043753 -0.126845 0.005559 0.040985 0.033591 0.423450 0.158339 0.096456 0.141630 0.318109 -0.139470 0.009360 0.035790 0.046666 -0.100001 0.022286 0.013434 0.021040 0.009476 0.016967 0.017994 0.018393 0.017097 0.016840 -0.006699 0.036890 -0.095737 0.033605 0.032749 0.027933 0.021682 0.030209 0.025180 0.033489 0.024850 -0.002097 0.034240 -0.086361 0.029878 0.026935 0.034595 0.018582 0.030655 0.033243 0.024040 0.024397 -0.173365 0.201998 -0.096055 0.028529 0.022109 0.027230 0.035075 0.618565 -0.198597 0.002504 0.009696 0.012885 0.020791 0.332191 -0.167866 0.021434 0.035727 0.021683 0.022010 0.032136 -0.194204 0.012359 0.019216 0.009490 0.026125 0.327634 -0.180500 -0.001925 0.021100 0.007768 0.009716 0.020512 0.013998 0.019687 0.022118 0.014480 0.013016 -0.056299 -0.050683</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="93">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="93">C C C C C C C H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag C C H H H O C C H H H O H C H H H H C C H H H O H C H H H H C H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="93">5.9594 6.2844 5.8629 6.0094 5.9792 5.2921 6.1815 0.8935 0.8712 5.7077 6.1375 0.8879 0.8833 8.2530 8.4273 8.5762 8.3860 8.4035 0.7809 6.3018 0.8700 0.8801 5.9968 0.9550 6.2483 0.9070 0.9210 0.9070 6.2653 0.9109 0.9100 0.9050 6.1677 0.8420 5.8900 6.2315 0.8694 0.9048 0.9071 6.2337 0.9120 0.8725 0.9061 6.1425 0.8627 5.9356 6.2637 0.9008 0.8652 0.9034 6.2246 0.8675 0.9052 0.9251 0.7597 18.8365 5.9384 6.2467 0.9188 0.8739 0.8850 8.1024 5.8134 6.2735 0.9338 0.9047 0.9016 8.3970 0.7843 6.2204 0.8829 0.9081 0.9160 0.8805 5.8754 6.2640 0.9044 0.9418 0.8821 8.4022 0.7339 6.2881 0.8832 0.9211 0.9170 0.9321 6.2234 0.9090 0.9066 0.9162 0.9349 0.7421 0.7567</array>
                     <array dataType="xsd:double" dictRef="o:za" size="93">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 8.0000 8.0000 8.0000 8.0000 8.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 19.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="93">0.0406 -0.2844 0.1371 -0.0094 0.0208 0.7079 -0.1815 0.1065 0.1288 0.2923 -0.1375 0.1121 0.1167 -0.2530 -0.4273 -0.5762 -0.3860 -0.4035 0.2191 -0.3018 0.1300 0.1199 0.0032 0.0450 -0.2483 0.0930 0.0790 0.0930 -0.2653 0.0891 0.0900 0.0950 -0.1677 0.1580 0.1100 -0.2315 0.1306 0.0952 0.0929 -0.2337 0.0880 0.1275 0.0939 -0.1425 0.1373 0.0644 -0.2637 0.0992 0.1348 0.0966 -0.2246 0.1325 0.0948 0.0749 0.2403 0.1635 0.0616 -0.2467 0.0812 0.1261 0.1150 -0.1024 0.1866 -0.2735 0.0662 0.0953 0.0984 -0.3970 0.2157 -0.2204 0.1171 0.0919 0.0840 0.1195 0.1246 -0.2640 0.0956 0.0582 0.1179 -0.4022 0.2661 -0.2881 0.1168 0.0789 0.0830 0.0679 -0.2234 0.0910 0.0934 0.0838 0.0651 0.2579 0.2433</array>
                     <array dataType="xsd:double" dictRef="o:va" size="93">3.9925 3.2410 4.0531 3.4216 3.6786 3.3837 3.9804 1.0071 1.0238 3.8638 3.8116 1.0253 1.0262 2.3064 2.0926 1.8189 2.0801 2.0937 1.0585 4.0326 0.9863 1.0167 3.8720 1.0192 3.9229 1.0092 1.0101 1.0057 3.9451 1.0046 1.0071 1.0047 3.7552 1.0219 3.6324 3.9444 0.9958 1.0072 1.0104 3.9561 1.0056 0.9983 0.9997 3.5941 1.0487 3.6719 3.9554 1.0014 0.9978 1.0018 3.9451 1.0014 1.0012 1.0083 1.1051 1.6789 3.8819 3.9365 1.0090 1.0046 1.0083 2.4269 3.8449 3.9463 1.0140 1.0085 1.0143 2.0211 1.0707 3.9025 1.0133 1.0121 1.0293 0.9907 3.8451 3.9110 1.0023 1.0032 1.0148 2.0200 1.0448 3.9041 1.0152 1.0067 1.0098 0.9911 3.9612 1.0070 1.0115 1.0106 0.9873 1.0773 1.0265</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="93">3.9925 3.2410 4.0531 3.4216 3.6786 3.3837 3.9804 1.0071 1.0238 3.8638 3.8116 1.0253 1.0262 2.3064 2.0926 1.8189 2.0801 2.0937 1.0585 4.0326 0.9863 1.0167 3.8720 1.0192 3.9229 1.0092 1.0101 1.0057 3.9451 1.0046 1.0071 1.0047 3.7552 1.0219 3.6324 3.9444 0.9958 1.0072 1.0104 3.9561 1.0056 0.9983 0.9997 3.5941 1.0487 3.6719 3.9554 1.0014 0.9978 1.0018 3.9451 1.0014 1.0012 1.0083 1.1051 1.6789 3.8819 3.9365 1.0090 1.0046 1.0083 2.4269 3.8449 3.9463 1.0140 1.0085 1.0143 2.0211 1.0707 3.9025 1.0133 1.0121 1.0293 0.9907 3.8451 3.9110 1.0023 1.0032 1.0148 2.0200 1.0448 3.9041 1.0152 1.0067 1.0098 0.9911 3.9612 1.0070 1.0115 1.0106 0.9873 1.0773 1.0265</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="93">-0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -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="99">1.0469 0.1365 0.7645 1.9204 1.0539 1.3344 1.1242 1.8061 1.1541 0.9195 0.2460 0.8413 1.4836 1.1443 0.7975 1.0130 0.9712 0.9855 0.9475 1.4342 0.9902 1.0001 0.9073 0.8208 0.2319 0.1403 0.9437 1.0162 0.9732 0.9690 1.0088 0.9541 0.9530 0.9839 0.9828 0.9952 0.9841 0.9940 0.9959 1.0113 1.4130 0.3506 0.9897 0.9870 0.2593 0.9782 0.9820 0.9941 0.9927 0.9723 0.9875 1.0047 1.4980 0.2093 0.9925 0.9927 0.1787 0.9882 0.9772 0.9952 0.9738 0.9907 0.9879 0.2881 0.9929 0.7971 0.9830 0.9843 0.9593 0.9925 0.9810 0.6523 0.9351 0.9613 0.9041 0.9456 0.9941 0.9826 0.9957 0.9927 0.9450 0.1330 0.9801 0.9950 0.9512 0.9429 0.8771 0.9756 0.9973 0.9964 0.9866 0.9930 0.8717 0.9898 0.9995 0.9719 0.9874 0.9898 0.9877</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="99">0 1 0 4 0 5 0 16 1 2 1 9 2 3 2 14 3 4 3 6 3 91 4 5 4 15 5 17 5 19 6 7 6 8 6 32 9 10 9 13 10 11 10 12 10 22 13 54 14 54 15 55 17 18 19 20 19 21 19 43 22 23 22 24 22 28 24 25 24 26 24 27 28 29 28 30 28 31 32 33 32 34 32 55 34 35 34 39 34 55 35 36 35 37 35 38 39 40 39 41 39 42 43 44 43 45 43 55 45 46 45 50 45 55 46 47 46 48 46 49 50 51 50 52 50 53 55 79 56 57 56 61 56 69 56 73 57 58 57 59 57 60 61 91 61 92 62 63 62 67 62 81 62 85 63 64 63 65 63 66 67 68 67 80 69 70 69 71 69 72 74 75 74 79 74 86 74 90 75 76 75 77 75 78 79 80 81 82 81 83 81 84 86 87 86 88 86 89</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.069936952</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1924.637339814645</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">143.41796 -144.00917 -0.59121 -15.36162 15.13098 -0.23064 -10.22251 9.08463 -1.13788</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.30288</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.31166</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">650.62</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1924.63733981</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.81053164</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.04729772</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-1923.77667792</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.05013026</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.81053164</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.86066190</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1923.77667792</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1923.77573371</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1923.77573371</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.12681888</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1923.90255258</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.73478723</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
