<?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>
               <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">
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                        y3="-1.835803"
                        z3="-0.189633"/>
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                        x3="0.652088"
                        y3="-2.457771"
                        z3="-0.248324"/>
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                        x3="-0.188984"
                        y3="-2.294152"
                        z3="-1.501798"/>
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                        y3="-1.008897"
                        z3="-2.261672"/>
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                        y3="-0.053939"
                        z3="-1.78549"/>
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                        y3="-2.672132"
                        z3="-1.338942"/>
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                        y3="-2.774811"
                        z3="-2.332509"/>
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                        z3="-0.870439"/>
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                        z3="0.79556"/>
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                  <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/C21H30O5.3C3H8O.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;/h7,9,14-15,22,26H,8,10-11H2,1-6H3;3*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:7.3,9.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1;;;;/rA:93C3C3C3CC3CCHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHC3HC3CHHHCHHHHAgCCHHHOCCHHHOHCHHHHCCHHHO3HCHHHHCHHHHHH/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;s4;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_IRC_F</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">5710.7475459719 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">7.304e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.709 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">0.775 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.509 sec</scalar>
                     </list>
                  </module>
               </module>
               <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_IRC_F</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">5710.7657917299 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">1</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">7.303e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.703 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">0.753 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.479 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="9">wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG</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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1924.672961835750</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <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">-0.263048 -0.136282 -0.225518 -0.051783 -0.215585 -0.260371 0.008632 0.038513 0.045306 -0.111928 0.007233 0.043125 0.033902 0.444213 0.177200 0.198624 0.158619 0.326521 -0.133906 0.008087 0.032247 0.049055 -0.098456 0.022123 0.013788 0.021703 0.008318 0.018062 0.019736 0.019106 0.017924 0.017620 -0.019744 0.033718 -0.090692 0.037566 0.035839 0.027787 0.025432 0.032613 0.025569 0.035649 0.026077 -0.005714 0.032737 -0.085894 0.028942 0.027173 0.035829 0.017904 0.030191 0.033094 0.024616 0.025526 -0.159686 0.219218 -0.192029 0.008420 0.013477 0.014004 0.023163 0.291484 -0.191421 0.004442 0.007923 0.015806 0.021991 0.327738 -0.160582 0.002300 0.022390 0.010107 0.014118 0.015744 -0.188854 0.013197 0.020750 0.010215 0.027305 0.333535 -0.177720 -0.000502 0.020513 0.009991 0.011092 0.019476 0.015025 0.020349 0.022818 0.015233 0.016058 0.073189 -0.137269</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <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">5.8974 6.2304 5.9291 5.8661 5.9668 5.2791 6.1371 0.8750 0.8748 5.7067 6.1454 0.8843 0.8734 8.2333 8.3912 8.3850 8.3922 8.3931 0.7757 6.2861 0.8884 0.8707 5.9961 0.9529 6.2470 0.9054 0.9234 0.9050 6.2659 0.9096 0.9087 0.9037 6.2497 0.8448 5.8762 6.2249 0.8685 0.9043 0.9003 6.2301 0.9115 0.8697 0.9023 6.1472 0.9095 5.9101 6.2781 0.8987 0.8624 0.9040 6.2227 0.8672 0.9114 0.9231 0.7626 18.7911 5.8528 6.2562 0.9455 0.9090 0.8899 8.3527 5.8597 6.2491 0.9510 0.8945 0.9040 8.4077 0.7634 6.2717 0.9026 0.9217 0.9098 0.9168 5.8691 6.2566 0.9007 0.9521 0.8799 8.4008 0.7325 6.2386 0.8927 0.9180 0.9235 0.9406 6.2257 0.9087 0.9049 0.9157 0.9286 0.8686 0.8152</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">0.1026 -0.2304 0.0709 0.1339 0.0332 0.7209 -0.1371 0.1250 0.1252 0.2933 -0.1454 0.1157 0.1266 -0.2333 -0.3912 -0.3850 -0.3922 -0.3931 0.2243 -0.2861 0.1116 0.1293 0.0039 0.0471 -0.2470 0.0946 0.0766 0.0950 -0.2659 0.0904 0.0913 0.0963 -0.2497 0.1552 0.1238 -0.2249 0.1315 0.0957 0.0997 -0.2301 0.0885 0.1303 0.0977 -0.1472 0.0905 0.0899 -0.2781 0.1013 0.1376 0.0960 -0.2227 0.1328 0.0886 0.0769 0.2374 0.2089 0.1472 -0.2562 0.0545 0.0910 0.1101 -0.3527 0.1403 -0.2491 0.0490 0.1055 0.0960 -0.4077 0.2366 -0.2717 0.0974 0.0783 0.0902 0.0832 0.1309 -0.2566 0.0993 0.0479 0.1201 -0.4008 0.2675 -0.2386 0.1073 0.0820 0.0765 0.0594 -0.2257 0.0913 0.0951 0.0843 0.0714 0.1314 0.1848</array>
                     <array dataType="xsd:double" dictRef="o:va" size="93">3.8858 3.3264 4.0792 3.7329 3.8725 3.3890 3.9189 1.0163 1.0181 3.8340 3.8126 1.0249 1.0185 2.3321 2.1116 2.0223 2.0562 2.0940 1.0547 3.9696 0.9997 1.0158 3.8596 1.0214 3.9202 1.0090 1.0104 1.0060 3.9483 1.0042 1.0070 1.0053 3.7995 1.0259 3.6757 3.9418 0.9967 1.0063 1.0084 3.9530 1.0046 0.9989 1.0024 3.5940 1.1020 3.5889 3.9605 0.9997 0.9988 0.9982 3.9379 1.0024 1.0029 1.0164 1.0975 1.6319 3.8495 3.9269 1.0095 1.0104 1.0149 2.0472 3.9164 3.9192 1.0210 1.0079 1.0136 2.0040 1.0412 3.9509 1.0175 1.0051 1.0051 0.9941 3.8330 3.8967 1.0027 1.0090 1.0148 2.0349 1.0389 3.8464 1.0134 1.0134 1.0192 0.9972 3.9681 1.0063 1.0108 1.0106 0.9903 1.0478 1.0395</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="93">3.8858 3.3264 4.0792 3.7329 3.8725 3.3890 3.9189 1.0163 1.0181 3.8340 3.8126 1.0249 1.0185 2.3321 2.1116 2.0223 2.0562 2.0940 1.0547 3.9696 0.9997 1.0158 3.8596 1.0214 3.9202 1.0090 1.0104 1.0060 3.9483 1.0042 1.0070 1.0053 3.7995 1.0259 3.6757 3.9418 0.9967 1.0063 1.0084 3.9530 1.0046 0.9989 1.0024 3.5940 1.1020 3.5889 3.9605 0.9997 0.9988 0.9982 3.9379 1.0024 1.0029 1.0164 1.0975 1.6319 3.8495 3.9269 1.0095 1.0104 1.0149 2.0472 3.9164 3.9192 1.0210 1.0079 1.0136 2.0040 1.0412 3.9509 1.0175 1.0051 1.0051 0.9941 3.8330 3.8967 1.0027 1.0090 1.0148 2.0349 1.0389 3.8464 1.0134 1.0134 1.0192 0.9972 3.9681 1.0063 1.0108 1.0106 0.9903 1.0478 1.0395</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="97">1.0395 0.7635 1.8665 1.1007 1.2946 0.9798 1.8268 0.9668 0.8526 0.9256 0.7610 1.8415 0.1151 1.1515 0.7723 1.0262 0.9835 0.9564 0.9476 1.4329 0.9904 1.0043 0.9010 0.8509 0.1959 0.9415 1.0219 0.9622 0.9360 1.0080 0.9524 0.9527 0.9835 0.9830 0.9951 0.9833 0.9937 0.9958 1.0031 1.4116 0.3916 1.0059 0.9919 0.2607 0.9736 0.9834 0.9921 0.9916 0.9714 0.9851 1.0242 1.5003 0.2001 0.9918 0.9799 0.1590 0.9882 0.9764 0.9975 0.9728 0.9847 1.0001 0.2917 0.9562 0.9164 0.9550 0.9889 0.9809 0.9964 0.9925 0.9945 0.9698 0.9295 0.9449 1.0084 0.9744 0.9952 0.9912 0.9350 0.1105 0.9881 0.9945 0.9838 0.9457 0.8614 0.9779 0.9977 0.9958 0.9818 0.9927 0.8868 0.9875 0.9977 0.9743 0.9865 0.9891 0.9895</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="97">0 1 0 5 0 16 1 2 1 9 2 3 2 14 3 4 3 6 3 91 4 5 4 15 4 19 5 17 5 19 6 7 6 8 6 32 9 10 9 13 10 11 10 12 10 22 13 54 14 54 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 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="mullikenpopulation">
                  <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">0.102606 -0.230412 0.070932 0.133924 0.033188 0.720866 -0.137135 0.125016 0.125162 0.293292 -0.145429 0.115694 0.126597 -0.233297 -0.391161 -0.384963 -0.392235 -0.393085 0.224322 -0.286125 0.111645 0.129271 0.003936 0.047150 -0.246962 0.094597 0.076581 0.094965 -0.265941 0.090447 0.091259 0.096334 -0.249653 0.155170 0.123814 -0.224943 0.131514 0.095675 0.099691 -0.230078 0.088514 0.130278 0.097734 -0.147210 0.090455 0.089905 -0.278146 0.101339 0.137555 0.096002 -0.222725 0.132819 0.088611 0.076936 0.237424 0.208888 0.147155 -0.256169 0.054535 0.090978 0.110094 -0.352736 0.140331 -0.249137 0.048957 0.105496 0.095977 -0.407684 0.236617 -0.271705 0.097364 0.078290 0.090155 0.083219 0.130921 -0.256631 0.099347 0.047859 0.120143 -0.400781 0.267538 -0.238617 0.107286 0.082012 0.076521 0.059421 -0.225667 0.091284 0.095055 0.084335 0.071391 0.131421 0.184821</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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         <module dictRef="cc:finalization" id="finalization">
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                  <atom elementType="H"
                        id="a32"
                        x3="6.157246"
                        y3="0.19755"
                        z3="0.700778"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-2.474245"
                        y3="-1.729948"
                        z3="-0.48705"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.994949"
                        y3="-1.384944"
                        z3="0.427076"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-3.819325"
                        y3="-1.540422"
                        z3="-0.585353"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-4.677721"
                        y3="-2.198363"
                        z3="-1.631164"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.112774"
                        y3="-3.108623"
                        z3="-1.209967"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.507102"
                        y3="-1.551592"
                        z3="-1.915872"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.132885"
                        y3="-2.473504"
                        z3="-2.530803"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-4.581158"
                        y3="-0.875953"
                        z3="0.53253"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.921364"
                        y3="-0.39456"
                        z3="1.253375"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.162434"
                        y3="-1.634035"
                        z3="1.063381"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.296247"
                        y3="-0.143022"
                        z3="0.156458"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-0.577534"
                        y3="1.771237"
                        z3="-1.157822"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.455792"
                        y3="2.118015"
                        z3="-2.179715"/>
                  <atom elementType="C"
                        id="a46"
                        x3="-1.521713"
                        y3="2.365939"
                        z3="-0.40213"/>
                  <atom elementType="C"
                        id="a47"
                        x3="-1.701742"
                        y3="2.11717"
                        z3="1.069484"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.758863"
                        y3="2.109518"
                        z3="1.338557"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.242293"
                        y3="2.932827"
                        z3="1.633419"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.250331"
                        y3="1.187647"
                        z3="1.411329"/>
                  <atom elementType="C"
                        id="a51"
                        x3="-2.353597"
                        y3="3.485368"
                        z3="-0.96759"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.080779"
                        y3="4.422807"
                        z3="-0.477174"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.418434"
                        y3="3.334555"
                        z3="-0.778067"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.196606"
                        y3="3.602171"
                        z3="-2.038703"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.547126"
                        y3="-3.374655"
                        z3="1.509492"/>
                  <atom elementType="Ag"
                        id="a56"
                        x3="-2.671279"
                        y3="0.32213"
                        z3="-1.65068"/>
                  <atom elementType="C"
                        id="a57"
                        x3="3.138647"
                        y3="-2.931235"
                        z3="-4.167269"/>
                  <atom elementType="C"
                        id="a58"
                        x3="3.636034"
                        y3="-3.722126"
                        z3="-2.976162"/>
                  <atom elementType="H"
                        id="a59"
                        x3="3.878047"
                        y3="-3.051416"
                        z3="-2.150235"/>
                  <atom elementType="H"
                        id="a60"
                        x3="2.882073"
                        y3="-4.435775"
                        z3="-2.642531"/>
                  <atom elementType="H"
                        id="a61"
                        x3="4.535824"
                        y3="-4.277665"
                        z3="-3.238476"/>
                  <atom elementType="O"
                        id="a62"
                        x3="1.892808"
                        y3="-2.333407"
                        z3="-3.779499"/>
                  <atom elementType="C"
                        id="a63"
                        x3="-0.372971"
                        y3="2.413279"
                        z3="-5.542436"/>
                  <atom elementType="C"
                        id="a64"
                        x3="0.571125"
                        y3="1.498709"
                        z3="-6.30059"/>
                  <atom elementType="H"
                        id="a65"
                        x3="1.262285"
                        y3="1.017016"
                        z3="-5.603565"/>
                  <atom elementType="H"
                        id="a66"
                        x3="0.016147"
                        y3="0.728906"
                        z3="-6.836904"/>
                  <atom elementType="H"
                        id="a67"
                        x3="1.160595"
                        y3="2.063216"
                        z3="-7.022731"/>
                  <atom elementType="O"
                        id="a68"
                        x3="-1.187233"
                        y3="1.643485"
                        z3="-4.650808"/>
                  <atom elementType="H"
                        id="a69"
                        x3="-0.677544"
                        y3="0.914888"
                        z3="-4.272089"/>
                  <atom elementType="C"
                        id="a70"
                        x3="4.124864"
                        y3="-1.868934"
                        z3="-4.617611"/>
                  <atom elementType="H"
                        id="a71"
                        x3="5.057572"
                        y3="-2.326593"
                        z3="-4.948375"/>
                  <atom elementType="H"
                        id="a72"
                        x3="3.726622"
                        y3="-1.292534"
                        z3="-5.455737"/>
                  <atom elementType="H"
                        id="a73"
                        x3="4.346857"
                        y3="-1.185479"
                        z3="-3.796849"/>
                  <atom elementType="H"
                        id="a74"
                        x3="2.941059"
                        y3="-3.620642"
                        z3="-4.995661"/>
                  <atom elementType="C"
                        id="a75"
                        x3="-4.623625"
                        y3="2.225554"
                        z3="-3.632209"/>
                  <atom elementType="C"
                        id="a76"
                        x3="-5.70687"
                        y3="1.813259"
                        z3="-2.66016"/>
                  <atom elementType="H"
                        id="a77"
                        x3="-6.075567"
                        y3="0.815451"
                        z3="-2.904171"/>
                  <atom elementType="H"
                        id="a78"
                        x3="-5.327574"
                        y3="1.806423"
                        z3="-1.634753"/>
                  <atom elementType="H"
                        id="a79"
                        x3="-6.545595"
                        y3="2.507092"
                        z3="-2.69897"/>
                  <atom elementType="O"
                        id="a80"
                        x3="-3.541164"
                        y3="1.29828"
                        z3="-3.481392"/>
                  <atom elementType="H"
                        id="a81"
                        x3="-2.789649"
                        y3="1.53056"
                        z3="-4.065553"/>
                  <atom elementType="C"
                        id="a82"
                        x3="0.354553"
                        y3="3.50457"
                        z3="-4.777031"/>
                  <atom elementType="H"
                        id="a83"
                        x3="0.920514"
                        y3="4.143119"
                        z3="-5.456156"/>
                  <atom elementType="H"
                        id="a84"
                        x3="-0.355626"
                        y3="4.131953"
                        z3="-4.236924"/>
                  <atom elementType="H"
                        id="a85"
                        x3="1.04847"
                        y3="3.064734"
                        z3="-4.058289"/>
                  <atom elementType="H"
                        id="a86"
                        x3="-1.075472"
                        y3="2.869683"
                        z3="-6.243588"/>
                  <atom elementType="C"
                        id="a87"
                        x3="-5.09279"
                        y3="2.231658"
                        z3="-5.074252"/>
                  <atom elementType="H"
                        id="a88"
                        x3="-5.460843"
                        y3="1.245365"
                        z3="-5.35929"/>
                  <atom elementType="H"
                        id="a89"
                        x3="-5.895268"
                        y3="2.956576"
                        z3="-5.212024"/>
                  <atom elementType="H"
                        id="a90"
                        x3="-4.277605"
                        y3="2.501912"
                        z3="-5.746777"/>
                  <atom elementType="H"
                        id="a91"
                        x3="-4.261175"
                        y3="3.224603"
                        z3="-3.36416"/>
                  <atom elementType="H"
                        id="a92"
                        x3="0.266212"
                        y3="-3.02141"
                        z3="-2.190547"/>
                  <atom elementType="H"
                        id="a93"
                        x3="1.576715"
                        y3="-1.788463"
                        z3="-4.501775"/>
               </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="a4 a92" 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 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 a66" order="S"/>
                  <bond atomRefs2="a64 a67" 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/C21H30O5.3C3H8O.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;/h7,9,14-15,22,26H,8,10-11H2,1-6H3;3*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:7.3,9.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1;;;;/rA:93C3C3C3CC3CCHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHC3HC3CHHHCHHHHAgCCHHHOCCHHHOHCHHHHCCHHHO3HCHHHHCHHHHHH/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;s4;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">-1924.60463080</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">5710.74754597</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-7635.35217677</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-14026.57762832</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">6391.22545156</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3750.43902829</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1825.83439750</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.05409594</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">158.000066646075</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">158.000066646075</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">316.000133292151</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-182.254940758747</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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 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113.3953 113.4529 113.5566 113.6086 113.6661 113.7319 113.7808 113.8260 113.9211 114.0393 114.1045 114.1691 114.2284 114.3619 114.3838 114.4360 114.5262 114.5436 114.5704 114.6045 114.7403 114.8212 114.8892 114.9246 114.9968 115.0763 115.1649 115.1820 115.2508 115.3889 115.4667 115.5226 115.7092 115.7619 115.8628 115.9705 116.0607 116.0815 116.2204 116.3232 116.4681 116.5316 116.5829 116.6836 116.8015 116.8806 116.9449 117.0370 117.2040 117.3504 117.4446 117.5361 117.6789 117.7588 117.8409 117.9794 118.0496 118.1241 118.1543 118.3265 118.4405 118.4978 118.6340 118.6583 118.8104 118.8230 118.9144 119.1090 119.1229 119.3249 119.4199 119.5367 119.5819 119.7312 119.7666 119.8297 119.9893 120.1031 120.2005 120.3168 120.3559 120.3909 120.5385 120.6031 120.7036 120.7526 120.8994 121.0021 121.1037 121.2191 121.4121 121.5025 121.5570 121.6498 121.8420 121.8923 121.9330 122.0445 122.2751 122.5490 122.7209 122.9188 122.9885 123.1437 123.1980 123.4072 123.4308 123.5719 123.6244 123.8076 123.9628 124.0198 124.0731 124.2205 124.2899 124.3714 124.5010 124.7620 124.7710 125.0097 125.0669 125.1959 125.3750 125.4019 125.5744 125.6663 125.6728 125.8018 125.9093 125.9807 126.0999 126.2129 126.3858 126.5334 126.7313 126.7643 126.8176 126.8837 126.9790 127.0658 127.1180 127.1374 127.2444 127.3763 127.4595 127.4936 127.5749 127.7149 127.7942 127.9141 128.0665 128.1403 128.3383 128.4808 128.5334 128.6976 128.9315 128.9464 129.0284 129.2973 129.4504 129.8231 129.9375 130.0442 130.1526 130.2985 130.3413 130.4812 130.5216 130.6218 130.6384 130.6885 130.7896 130.9219 130.9690 131.0828 131.1858 131.2990 131.4792 131.6432 131.7761 131.8752 131.9243 132.1243 132.1615 132.3414 132.6372 132.7799 132.8604 132.9980 133.1382 133.2485 133.3599 133.5361 133.6397 133.7325 133.8381 134.1793 134.3536 134.3983 134.4884 134.6777 134.7644 134.8100 134.9984 135.3139 135.4004 135.5020 135.5660 135.7866 136.0243 136.1364 136.5106 136.5880 136.6737 136.8425 137.0049 137.1637 137.4620 137.6933 137.7468 137.9382 138.1247 138.2865 138.4294 138.4942 138.5779 138.7986 138.9630 139.0883 139.2147 139.2974 139.5128 139.5286 139.5940 139.9228 139.9531 140.0182 140.1374 140.2153 140.2308 140.3786 140.4777 140.6650 140.7547 140.9978 141.0992 141.2034 141.2949 141.3880 141.5103 141.5898 141.7689 141.8869 142.0332 142.1086 142.1557 142.3378 142.3783 142.5389 142.6159 142.7844 142.9231 142.9993 143.1709 143.2345 143.4484 143.4989 143.5989 143.6584 143.6893 143.7367 143.8029 143.9058 144.0229 144.2182 144.3174 144.5404 144.5849 144.8346 144.9162 144.9339 145.1850 145.2072 145.3524 145.4098 145.5825 145.6437 145.6994 145.8853 145.8918 146.0704 146.2044 146.3014 146.3821 146.4620 146.5217 146.5816 146.6520 146.7139 146.7776 146.8264 146.9307 146.9526 147.0025 147.1164 147.2669 147.3104 147.4243 147.6015 147.6437 147.7165 147.9100 147.9170 147.9863 148.1126 148.1790 148.2578 148.4074 148.4304 148.5678 148.5926 148.8404 149.0886 149.2989 149.5211 149.6899 149.7727 149.9449 150.0440 150.1140 150.3714 150.6747 150.8168 150.9155 150.9713 151.0457 151.2484 151.2820 151.3010 151.3896 151.4618 151.6963 151.7015 151.7325 151.8512 151.9405 152.0530 152.2181 152.2244 152.3268 152.4715 152.5187 152.5722 152.7804 152.7932 152.8741 152.9619 153.0497 153.2331 153.3450 153.5732 153.6756 153.9196 154.0861 154.1353 154.2912 154.3654 154.4045 154.5536 154.6461 154.7713 154.8716 155.0268 155.0605 155.1177 155.1760 155.4560 155.4965 155.5865 155.6992 155.7824 155.8360 156.1066 156.1511 156.2356 156.3912 156.5275 156.6263 156.7567 156.8548 157.0070 157.0200 157.0923 157.3360 157.4364 157.5621 157.7728 157.8776 157.9954 158.0516 158.3752 158.7741 158.8797 159.3921 159.9974 160.4373 160.5349 160.9284 161.6589 161.8907 162.2571 162.4953 162.5705 162.9194 162.9901 164.5052 165.5259 166.5807 166.6500 167.8152 168.5974 168.6783 169.0807 170.0519 172.1389 173.2535 173.4297 174.9710 175.9275 176.4537 177.0071 177.5336 178.2464 178.7444 179.4183 179.6702 179.8706 180.2568 180.6417 181.1756 181.8358 182.3937 182.5149 183.1613 183.3456 183.8490 184.4840 185.1277 185.4224 185.9766 186.2926 186.3888 186.6030 186.9804 187.7052 188.4128 188.9571 189.4957 189.6518 189.9736 190.6799 190.8975 192.0661 192.2644 193.8829 194.2624 194.4382 195.2080 195.3326 195.7452 196.3183 197.0608 197.4205 198.4440 198.8381 202.1528 203.3908 203.8420 205.1456 206.2817 206.9036 207.0815 207.6452 210.2298 210.4107 622.3641 623.0523 623.8017 626.7436 628.2074 628.4908 629.0557 631.9958 633.3411 633.7939 635.4249 636.2906 637.6159 638.5202 639.3390 640.1391 640.2562 642.3346 642.7974 643.8017 643.9525 644.0874 644.4062 645.5011 646.0034 646.6638 647.3682 647.4522 648.9770 649.4711 937.2302 1199.1953 1202.9248 1203.5457 1203.7204 1204.9577 1207.1857 1207.5369 1212.9240 3029.3604</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">0.102732 -0.230282 0.071198 0.133478 0.033840 0.720313 -0.136957 0.124978 0.125176 0.293273 -0.145676 0.115670 0.126605 -0.233327 -0.391167 -0.384977 -0.392276 -0.393101 0.224328 -0.285943 0.111568 0.129288 0.003981 0.047177 -0.246967 0.094603 0.076574 0.094958 -0.265888 0.090441 0.091254 0.096326 -0.249950 0.155140 0.124071 -0.225072 0.131511 0.095662 0.099710 -0.229976 0.088487 0.130278 0.097740 -0.147304 0.090432 0.090042 -0.278250 0.101341 0.137563 0.096013 -0.222688 0.132817 0.088611 0.076948 0.237433 0.208850 0.147147 -0.256171 0.054519 0.090998 0.110095 -0.352723 0.140337 -0.249131 0.048927 0.105509 0.095973 -0.407681 0.236611 -0.271720 0.097375 0.078288 0.090152 0.083209 0.130933 -0.256646 0.099340 0.047872 0.120132 -0.400777 0.267535 -0.238635 0.107287 0.082021 0.076532 0.059420 -0.225686 0.091298 0.095053 0.084339 0.071389 0.131448 0.184821</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">-0.263043 -0.136283 -0.225517 -0.051787 -0.215583 -0.260364 0.008635 0.038513 0.045304 -0.111924 0.007234 0.043125 0.033903 0.444223 0.177217 0.198627 0.158616 0.326511 -0.133910 0.008080 0.032246 0.049057 -0.098457 0.022123 0.013786 0.021702 0.008315 0.018061 0.019736 0.019105 0.017925 0.017620 -0.019747 0.033714 -0.090683 0.037564 0.035841 0.027787 0.025435 0.032615 0.025566 0.035645 0.026078 -0.005709 0.032741 -0.085895 0.028940 0.027174 0.035831 0.017902 0.030191 0.033094 0.024617 0.025528 -0.159704 0.219218 -0.192022 0.008419 0.013476 0.014006 0.023163 0.291474 -0.191419 0.004443 0.007921 0.015806 0.021991 0.327741 -0.160593 0.002300 0.022392 0.010106 0.014119 0.015742 -0.188855 0.013196 0.020750 0.010215 0.027304 0.333532 -0.177728 -0.000504 0.020512 0.009991 0.011092 0.019475 0.015024 0.020350 0.022818 0.015233 0.016058 0.073198 -0.137267</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">5.8973 6.2303 5.9288 5.8665 5.9662 5.2797 6.1370 0.8750 0.8748 5.7067 6.1457 0.8843 0.8734 8.2333 8.3912 8.3850 8.3923 8.3931 0.7757 6.2859 0.8884 0.8707 5.9960 0.9528 6.2470 0.9054 0.9234 0.9050 6.2659 0.9096 0.9087 0.9037 6.2500 0.8449 5.8759 6.2251 0.8685 0.9043 0.9003 6.2300 0.9115 0.8697 0.9023 6.1473 0.9096 5.9100 6.2783 0.8987 0.8624 0.9040 6.2227 0.8672 0.9114 0.9231 0.7626 18.7912 5.8529 6.2562 0.9455 0.9090 0.8899 8.3527 5.8597 6.2491 0.9511 0.8945 0.9040 8.4077 0.7634 6.2717 0.9026 0.9217 0.9098 0.9168 5.8691 6.2566 0.9007 0.9521 0.8799 8.4008 0.7325 6.2386 0.8927 0.9180 0.9235 0.9406 6.2257 0.9087 0.9049 0.9157 0.9286 0.8686 0.8152</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">0.1027 -0.2303 0.0712 0.1335 0.0338 0.7203 -0.1370 0.1250 0.1252 0.2933 -0.1457 0.1157 0.1266 -0.2333 -0.3912 -0.3850 -0.3923 -0.3931 0.2243 -0.2859 0.1116 0.1293 0.0040 0.0472 -0.2470 0.0946 0.0766 0.0950 -0.2659 0.0904 0.0913 0.0963 -0.2500 0.1551 0.1241 -0.2251 0.1315 0.0957 0.0997 -0.2300 0.0885 0.1303 0.0977 -0.1473 0.0904 0.0900 -0.2783 0.1013 0.1376 0.0960 -0.2227 0.1328 0.0886 0.0769 0.2374 0.2088 0.1471 -0.2562 0.0545 0.0910 0.1101 -0.3527 0.1403 -0.2491 0.0489 0.1055 0.0960 -0.4077 0.2366 -0.2717 0.0974 0.0783 0.0902 0.0832 0.1309 -0.2566 0.0993 0.0479 0.1201 -0.4008 0.2675 -0.2386 0.1073 0.0820 0.0765 0.0594 -0.2257 0.0913 0.0951 0.0843 0.0714 0.1314 0.1848</array>
                     <array dataType="xsd:double" dictRef="o:va" size="93">3.8861 3.3272 4.0788 3.7329 3.8726 3.3906 3.9188 1.0164 1.0181 3.8340 3.8130 1.0250 1.0185 2.3320 2.1116 2.0223 2.0561 2.0939 1.0547 3.9695 0.9998 1.0158 3.8595 1.0214 3.9202 1.0090 1.0104 1.0060 3.9483 1.0042 1.0070 1.0053 3.8002 1.0259 3.6755 3.9418 0.9967 1.0063 1.0084 3.9530 1.0046 0.9989 1.0024 3.5946 1.1021 3.5889 3.9606 0.9997 0.9988 0.9982 3.9379 1.0024 1.0029 1.0164 1.0975 1.6319 3.8496 3.9269 1.0095 1.0104 1.0149 2.0472 3.9164 3.9192 1.0210 1.0079 1.0136 2.0039 1.0412 3.9509 1.0175 1.0051 1.0051 0.9941 3.8330 3.8967 1.0027 1.0090 1.0148 2.0349 1.0389 3.8463 1.0134 1.0134 1.0192 0.9972 3.9681 1.0063 1.0108 1.0106 0.9903 1.0478 1.0395</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="93">3.8861 3.3272 4.0788 3.7329 3.8726 3.3906 3.9188 1.0164 1.0181 3.8340 3.8130 1.0250 1.0185 2.3320 2.1116 2.0223 2.0561 2.0939 1.0547 3.9695 0.9998 1.0158 3.8595 1.0214 3.9202 1.0090 1.0104 1.0060 3.9483 1.0042 1.0070 1.0053 3.8002 1.0259 3.6755 3.9418 0.9967 1.0063 1.0084 3.9530 1.0046 0.9989 1.0024 3.5946 1.1021 3.5889 3.9606 0.9997 0.9988 0.9982 3.9379 1.0024 1.0029 1.0164 1.0975 1.6319 3.8496 3.9269 1.0095 1.0104 1.0149 2.0472 3.9164 3.9192 1.0210 1.0079 1.0136 2.0039 1.0412 3.9509 1.0175 1.0051 1.0051 0.9941 3.8330 3.8967 1.0027 1.0090 1.0148 2.0349 1.0389 3.8463 1.0134 1.0134 1.0192 0.9972 3.9681 1.0063 1.0108 1.0106 0.9903 1.0478 1.0395</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="97">1.0400 0.7636 1.8663 1.1010 1.2946 0.9795 1.8269 0.9670 0.8526 0.9256 0.7617 1.8414 0.1147 1.1513 0.7730 1.0262 0.9834 0.9566 0.9476 1.4328 0.9905 1.0043 0.9010 0.8509 0.1960 0.9415 1.0219 0.9621 0.9362 1.0080 0.9524 0.9527 0.9836 0.9830 0.9951 0.9833 0.9937 0.9958 1.0031 1.4117 0.3917 1.0058 0.9918 0.2607 0.9736 0.9834 0.9921 0.9916 0.9714 0.9850 1.0242 1.5005 0.2001 0.9916 0.9800 0.1590 0.9882 0.9764 0.9975 0.9728 0.9847 1.0000 0.2917 0.9562 0.9164 0.9550 0.9889 0.9809 0.9964 0.9925 0.9946 0.9698 0.9294 0.9449 1.0084 0.9744 0.9952 0.9912 0.9350 0.1105 0.9881 0.9945 0.9838 0.9457 0.8615 0.9779 0.9977 0.9958 0.9817 0.9927 0.8868 0.9875 0.9977 0.9743 0.9865 0.9891 0.9895</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="97">0 1 0 5 0 16 1 2 1 9 2 3 2 14 3 4 3 6 3 91 4 5 4 15 4 19 5 17 5 19 6 7 6 8 6 32 9 10 9 13 10 11 10 12 10 22 13 54 14 54 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 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">-0.068331589</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1924.672961564399</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">161.29087 -162.60580 -1.31494 -16.87888 17.57232 0.69344 -9.70915 9.94531 0.23616</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.50522</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.82597</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">-1924.67296156</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.81323421</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.04838708</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">-1923.80850773</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.05121963</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.81323421</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.86445384</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1923.80850773</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1923.80756352</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1923.80756352</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.12862613</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1923.93618965</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.73677191</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
