<?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 H H H C H C H H H O H C O H C H H H C O H C H H H C H H H H C 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 2 2 2 1 2 1 2 2 2 3 2 1 3 2 1 2 2 2 1 3 2 1 2 2 2 1 2 2 2 2 1 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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                        z3="-1.26258"/>
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                        z3="-0.379758"/>
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                        z3="1.24034"/>
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                        z3="1.15717"/>
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                  <bond atomRefs2="a77 a78" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a83 a86" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a88 a90" order="S"/>
                  <bond atomRefs2="a88 a91" order="S"/>
                  <bond atomRefs2="a88 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;57,63,61,67;72,88,69,70;79,83,76,77;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:93C3C3C3CC3CCHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHC3HC3CHHHCHHHHAgCHHHCHCHHHO3HCOHCHHHCOHCHHHCHHHHCHHHHH/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;s57;s57;s57;s61;s61;s63;s63;s63;s56s61;s67;;s69;s70;s69;s72;s72;s72;;s76;s77;s76;s79;s79;s79;s76;s83;s83;s83;s76;s69;s88;s88;s88;s69;s4;/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_cis_IPA_3mer_TS_1_keto_3</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">5662.0186822643 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">9.559e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.565 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.555 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.131 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_cis_IPA_3mer_TS_1_keto_3</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">5662.0666206107 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">9.557e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.772 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">1.075 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.863 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.788009"
                                 y3="-1.576917"
                                 z3="-0.901807">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.810584"
                                 y3="-0.616845"
                                 z3="-1.26258">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.115298"
                                 y3="0.484052"
                                 z3="-0.379758">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.413484"
                                 y3="0.66391"
                                 z3="0.96011">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.246741"
                                 y3="-0.260074"
                                 z3="1.19855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.300907"
                                 y3="-1.625428"
                                 z3="0.556569">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.090421"
                                 y3="2.135515"
                                 z3="1.24034">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-3.025897"
                                 y3="2.691584"
                                 z3="1.15717">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.770124"
                                 y3="2.205773"
                                 z3="2.276265">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.498855"
                                 y3="-0.695107"
                                 z3="-2.494494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.358375"
                                 y3="-1.783402"
                                 z3="-3.49703">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.813644"
                                 y3="-1.429337"
                                 z3="-4.422719">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.303723"
                                 y3="-1.987072"
                                 z3="-3.665806">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-4.367597"
                                 y3="0.205153"
                                 z3="-2.804845">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-3.94983"
                                 y3="1.345756"
                                 z3="-0.678331">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.318288"
                                 y3="0.046393"
                                 z3="1.908479">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.283878"
                                 y3="-2.401437"
                                 z3="-1.643548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-0.015072"
                                 y3="-2.18699"
                                 z3="0.572463">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.002687"
                                 y3="-2.782681"
                                 z3="-0.192231">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.313105"
                                 y3="-2.513244"
                                 z3="1.337166">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.325074"
                                 y3="-2.150506"
                                 z3="1.15783">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.246347"
                                 y3="-3.501297"
                                 z3="0.872163">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.057119"
                                 y3="-3.087285"
                                 z3="-3.04712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.623488"
                                 y3="-3.386454"
                                 z3="-2.089387">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.558137"
                                 y3="-2.88849"
                                 z3="-2.863983">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.788397"
                                 y3="-2.138346"
                                 z3="-2.105103">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.03018"
                                 y3="-3.821761"
                                 z3="-2.556358">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.027744"
                                 y3="-2.569366"
                                 z3="-3.796827">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.757709"
                                 y3="-4.184807"
                                 z3="-4.061405">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.226341"
                                 y3="-5.122683"
                                 z3="-3.762438">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.684716"
                                 y3="-4.357465"
                                 z3="-4.152105">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.144489"
                                 y3="-3.920918"
                                 z3="-5.048298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-1.094983"
                                 y3="2.753312"
                                 z3="0.288384">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.153982"
                                 y3="2.43111"
                                 z3="-0.750029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.367749"
                                 y3="3.881849"
                                 z3="0.536003">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="0.30291"
                                 y3="4.625451"
                                 z3="-0.591089">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.266485"
                                 y3="5.533655"
                                 z3="-0.804354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.311515"
                                 y3="4.942416"
                                 z3="-0.324331">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.348059"
                                 y3="4.035101"
                                 z3="-1.505667">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-0.434641"
                                 y3="4.629029"
                                 z3="1.840848">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.532862"
                                 y3="5.060397"
                                 z3="2.096956">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.774002"
                                 y3="4.014987"
                                 z3="2.67209">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.136076"
                                 y3="5.460789"
                                 z3="1.732541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="-1.997485"
                                 y3="-2.598323"
                                 z3="2.797329">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.9892"
                                 y3="-2.929313"
                                 z3="3.024565">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a46"
                                 x3="-2.818642"
                                 y3="-2.328942"
                                 z3="3.811563">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="-2.353184"
                                 y3="-2.498296"
                                 z3="5.230539">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.512828"
                                 y3="-1.583637"
                                 z3="5.808698">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.29937"
                                 y3="-2.767078"
                                 z3="5.285565">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.930187"
                                 y3="-3.278807"
                                 z3="5.731582">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="-4.240304"
                                 y3="-1.866179"
                                 z3="3.678243">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.906394"
                                 y3="-2.52569"
                                 z3="4.237837">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.599352"
                                 y3="-1.831714"
                                 z3="2.651965">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.347341"
                                 y3="-0.866767"
                                 z3="4.106912">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.411334"
                                 y3="0.867809"
                                 z3="-2.041488">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="Ag"
                                 id="a56"
                                 x3="0.989014"
                                 y3="1.952977"
                                 z3="0.87108">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">47</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a57"
                                 x3="1.704363"
                                 y3="2.224055"
                                 z3="4.178131">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="1.585522"
                                 y3="2.049835"
                                 z3="5.247147">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="0.712853"
                                 y3="2.169969"
                                 z3="3.722276">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="2.110979"
                                 y3="3.227369"
                                 z3="4.039948">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a61"
                                 x3="2.632005"
                                 y3="1.189714"
                                 z3="3.580542">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a62"
                                 x3="2.151809"
                                 y3="0.207325"
                                 z3="3.627476">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a63"
                                 x3="3.987595"
                                 y3="1.141799"
                                 z3="4.256067">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a64"
                                 x3="4.640342"
                                 y3="0.410722"
                                 z3="3.77743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a65"
                                 x3="4.471502"
                                 y3="2.117909"
                                 z3="4.20934">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a66"
                                 x3="3.880543"
                                 y3="0.857131"
                                 z3="5.303016">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a67"
                                 x3="2.804534"
                                 y3="1.526167"
                                 z3="2.183188">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a68"
                                 x3="3.150815"
                                 y3="0.759004"
                                 z3="1.717215">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a69"
                                 x3="2.459575"
                                 y3="-0.234373"
                                 z3="-1.315586">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a70"
                                 x3="1.957141"
                                 y3="-0.122431"
                                 z3="0.02655">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a71"
                                 x3="1.360942"
                                 y3="-0.860764"
                                 z3="0.235871">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a72"
                                 x3="1.346226"
                                 y3="-0.022745"
                                 z3="-2.324581">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a73"
                                 x3="0.90221"
                                 y3="0.968313"
                                 z3="-2.19395">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a74"
                                 x3="1.732208"
                                 y3="-0.087245"
                                 z3="-3.342072">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a75"
                                 x3="0.564875"
                                 y3="-0.775001"
                                 z3="-2.217983">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a76"
                                 x3="-2.778198"
                                 y3="1.43197"
                                 z3="5.381338">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a77"
                                 x3="-2.212608"
                                 y3="0.963395"
                                 z3="4.156785">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a78"
                                 x3="-1.612646"
                                 y3="0.236051"
                                 z3="4.330127">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a79"
                                 x3="-3.678975"
                                 y3="2.593637"
                                 z3="5.01856">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a80"
                                 x3="-4.435585"
                                 y3="2.283607"
                                 z3="4.297552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a81"
                                 x3="-4.186059"
                                 y3="2.979863"
                                 z3="5.902079">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a82"
                                 x3="-3.093427"
                                 y3="3.403084"
                                 z3="4.577886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a83"
                                 x3="-1.69219"
                                 y3="1.815274"
                                 z3="6.370368">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a84"
                                 x3="-2.126787"
                                 y3="2.14495"
                                 z3="7.31436">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a85"
                                 x3="-1.039419"
                                 y3="0.966066"
                                 z3="6.585153">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a86"
                                 x3="-1.082159"
                                 y3="2.626759"
                                 z3="5.969334">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a87"
                                 x3="-3.391559"
                                 y3="0.632692"
                                 z3="5.817589">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a88"
                                 x3="3.570403"
                                 y3="0.784259"
                                 z3="-1.453284">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a89"
                                 x3="4.016106"
                                 y3="0.735189"
                                 z3="-2.445936">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a90"
                                 x3="3.180738"
                                 y3="1.796748"
                                 z3="-1.3115">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a91"
                                 x3="4.356957"
                                 y3="0.610307"
                                 z3="-0.719232">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a92"
                                 x3="2.874294"
                                 y3="-1.240162"
                                 z3="-1.432841">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a93"
                                 x3="-3.149695"
                                 y3="0.35999"
                                 z3="1.718536">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </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 a93" 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 a8" order="S"/>
                           <bond atomRefs2="a7 a9" 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 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" 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 a36" order="S"/>
                           <bond atomRefs2="a35 a40" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a44 a46" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a46 a51" order="S"/>
                           <bond atomRefs2="a47 a48" order="S"/>
                           <bond atomRefs2="a47 a50" order="S"/>
                           <bond atomRefs2="a47 a49" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a56 a67" order="S"/>
                           <bond atomRefs2="a57 a61" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a61 a67" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a63 a64" order="S"/>
                           <bond atomRefs2="a63 a65" order="S"/>
                           <bond atomRefs2="a63 a66" order="S"/>
                           <bond atomRefs2="a67 a68" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a69 a88" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a69 a92" order="S"/>
                           <bond atomRefs2="a70 a71" order="S"/>
                           <bond atomRefs2="a72 a73" order="S"/>
                           <bond atomRefs2="a72 a74" order="S"/>
                           <bond atomRefs2="a72 a75" order="S"/>
                           <bond atomRefs2="a76 a83" order="S"/>
                           <bond atomRefs2="a76 a79" order="S"/>
                           <bond atomRefs2="a76 a77" order="S"/>
                           <bond atomRefs2="a76 a87" order="S"/>
                           <bond atomRefs2="a77 a78" order="S"/>
                           <bond atomRefs2="a79 a82" order="S"/>
                           <bond atomRefs2="a79 a80" order="S"/>
                           <bond atomRefs2="a79 a81" order="S"/>
                           <bond atomRefs2="a83 a85" order="S"/>
                           <bond atomRefs2="a83 a86" order="S"/>
                           <bond atomRefs2="a83 a84" order="S"/>
                           <bond atomRefs2="a88 a90" order="S"/>
                           <bond atomRefs2="a88 a91" order="S"/>
                           <bond atomRefs2="a88 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;57,63,61,67;72,88,69,70;79,83,76,77;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:93C3C3C3CC3CCHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHC3HC3CHHHCHHHHAgCHHHCHCHHHO3HCOHCHHHCOHCHHHCHHHHCHHHHH/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;s57;s57;s57;s61;s61;s63;s63;s63;s56s61;s67;;s69;s70;s69;s72;s72;s72;;s76;s77;s76;s79;s79;s79;s76;s83;s83;s83;s76;s69;s88;s88;s88;s69;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <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">13312</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="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-1.787765"
                              y3="-1.576753"
                              z3="-0.902193"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.810503"
                              y3="-0.616756"
                              z3="-1.262829"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.114696"
                              y3="0.484479"
                              z3="-0.38026"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.413152"
                              y3="0.664067"
                              z3="0.959799"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.246448"
                              y3="-0.259969"
                              z3="1.198267"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-1.300683"
                              y3="-1.62535"
                              z3="0.556191"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.090047"
                              y3="2.135627"
                              z3="1.240144"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-3.025507"
                              y3="2.691692"
                              z3="1.15688"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.769903"
                              y3="2.205806"
                              z3="2.276111"/>
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                              id="a10"
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                              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;">
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               <module cmlx:templateRef="geometry">
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                     <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;">
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                              z3="-3.759333"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.68424"
                              y3="-4.357163"
                              z3="-4.151862"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-4.145819"
                              y3="-3.922652"
                              z3="-5.046098"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-1.094796"
                              y3="2.753404"
                              z3="0.288375"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-1.153629"
                              y3="2.431026"
                              z3="-0.749998"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-0.367628"
                              y3="3.882008"
                              z3="0.535876"/>
                        <atom elementType="C"
                              id="a36"
                              x3="0.303229"
                              y3="4.625452"
                              z3="-0.591171"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.265871"
                              y3="5.533861"
                              z3="-0.804364"/>
                        <atom elementType="H"
                              id="a38"
                              x3="1.31195"
                              y3="4.942084"
                              z3="-0.324441"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.348145"
                              y3="4.035171"
                              z3="-1.505806"/>
                        <atom elementType="C"
                              id="a40"
                              x3="-0.434713"
                              y3="4.629237"
                              z3="1.840674"/>
                        <atom elementType="H"
                              id="a41"
                              x3="0.532706"
                              y3="5.060768"
                              z3="2.096836"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-0.774038"
                              y3="4.015141"
                              z3="2.671888"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-1.136293"
                              y3="5.460868"
                              z3="1.73234"/>
                        <atom elementType="C"
                              id="a44"
                              x3="-1.997192"
                              y3="-2.597881"
                              z3="2.796666"/>
                        <atom elementType="H"
                              id="a45"
                              x3="-0.988813"
                              y3="-2.92863"
                              z3="3.023872"/>
                        <atom elementType="C"
                              id="a46"
                              x3="-2.818405"
                              y3="-2.32871"
                              z3="3.810885"/>
                        <atom elementType="C"
                              id="a47"
                              x3="-2.352941"
                              y3="-2.498074"
                              z3="5.229792"/>
                        <atom elementType="H"
                              id="a48"
                              x3="-2.512622"
                              y3="-1.583313"
                              z3="5.807744"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.299011"
                              y3="-2.766503"
                              z3="5.284837"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.929654"
                              y3="-3.278719"
                              z3="5.730908"/>
                        <atom elementType="C"
                              id="a51"
                              x3="-4.240252"
                              y3="-1.866438"
                              z3="3.677537"/>
                        <atom elementType="H"
                              id="a52"
                              x3="-4.905876"
                              y3="-2.526274"
                              z3="4.237325"/>
                        <atom elementType="H"
                              id="a53"
                              x3="-4.599365"
                              y3="-1.832359"
                              z3="2.65127"/>
                        <atom elementType="H"
                              id="a54"
                              x3="-4.347842"
                              y3="-0.867099"
                              z3="4.106208"/>
                        <atom elementType="H"
                              id="a55"
                              x3="-4.411784"
                              y3="0.867918"
                              z3="-2.041672"/>
                        <atom elementType="Ag"
                              id="a56"
                              x3="0.989401"
                              y3="1.953143"
                              z3="0.870991"/>
                        <atom elementType="C"
                              id="a57"
                              x3="1.704317"
                              y3="2.223234"
                              z3="4.178863"/>
                        <atom elementType="H"
                              id="a58"
                              x3="1.58422"
                              y3="2.047147"
                              z3="5.247442"/>
                        <atom elementType="H"
                              id="a59"
                              x3="0.713215"
                              y3="2.171643"
                              z3="3.72181"/>
                        <atom elementType="H"
                              id="a60"
                              x3="2.112657"
                              y3="3.226161"
                              z3="4.042983"/>
                        <atom elementType="C"
                              id="a61"
                              x3="2.63082"
                              y3="1.188402"
                              z3="3.580334"/>
                        <atom elementType="H"
                              id="a62"
                              x3="2.149242"
                              y3="0.206606"
                              z3="3.625507"/>
                        <atom elementType="C"
                              id="a63"
                              x3="3.985913"
                              y3="1.1374"
                              z3="4.256665"/>
                        <atom elementType="H"
                              id="a64"
                              x3="4.637755"
                              y3="0.406005"
                              z3="3.777249"/>
                        <atom elementType="H"
                              id="a65"
                              x3="4.471404"
                              y3="2.11281"
                              z3="4.211953"/>
                        <atom elementType="H"
                              id="a66"
                              x3="3.877767"
                              y3="0.851122"
                              z3="5.303069"/>
                        <atom elementType="O"
                              id="a67"
                              x3="2.804813"
                              y3="1.526623"
                              z3="2.183567"/>
                        <atom elementType="H"
                              id="a68"
                              x3="3.15161"
                              y3="0.759924"
                              z3="1.71719"/>
                        <atom elementType="C"
                              id="a69"
                              x3="2.46017"
                              y3="-0.23315"
                              z3="-1.315886"/>
                        <atom elementType="O"
                              id="a70"
                              x3="1.957829"
                              y3="-0.121878"
                              z3="0.026405"/>
                        <atom elementType="H"
                              id="a71"
                              x3="1.361983"
                              y3="-0.860528"
                              z3="0.2356"/>
                        <atom elementType="C"
                              id="a72"
                              x3="1.346389"
                              y3="-0.022533"
                              z3="-2.324609"/>
                        <atom elementType="H"
                              id="a73"
                              x3="0.90094"
                              y3="0.967768"
                              z3="-2.193223"/>
                        <atom elementType="H"
                              id="a74"
                              x3="1.732272"
                              y3="-0.085748"
                              z3="-3.342223"/>
                        <atom elementType="H"
                              id="a75"
                              x3="0.566216"
                              y3="-0.776066"
                              z3="-2.218444"/>
                        <atom elementType="C"
                              id="a76"
                              x3="-2.778507"
                              y3="1.432874"
                              z3="5.380625"/>
                        <atom elementType="O"
                              id="a77"
                              x3="-2.212918"
                              y3="0.964233"
                              z3="4.156115"/>
                        <atom elementType="H"
                              id="a78"
                              x3="-1.612898"
                              y3="0.236928"
                              z3="4.329373"/>
                        <atom elementType="C"
                              id="a79"
                              x3="-3.678801"
                              y3="2.594941"
                              z3="5.01795"/>
                        <atom elementType="H"
                              id="a80"
                              x3="-4.43468"
                              y3="2.285615"
                              z3="4.295894"/>
                        <atom elementType="H"
                              id="a81"
                              x3="-4.186601"
                              y3="2.98053"
                              z3="5.901373"/>
                        <atom elementType="H"
                              id="a82"
                              x3="-3.092889"
                              y3="3.404976"
                              z3="4.578726"/>
                        <atom elementType="C"
                              id="a83"
                              x3="-1.692367"
                              y3="1.815267"
                              z3="6.369846"/>
                        <atom elementType="H"
                              id="a84"
                              x3="-2.12673"
                              y3="2.145052"
                              z3="7.313903"/>
                        <atom elementType="H"
                              id="a85"
                              x3="-1.040116"
                              y3="0.965549"
                              z3="6.58429"/>
                        <atom elementType="H"
                              id="a86"
                              x3="-1.081803"
                              y3="2.626505"
                              z3="5.969083"/>
                        <atom elementType="H"
                              id="a87"
                              x3="-3.392232"
                              y3="0.633726"
                              z3="5.816562"/>
                        <atom elementType="C"
                              id="a88"
                              x3="3.569937"
                              y3="0.786613"
                              z3="-1.453647"/>
                        <atom elementType="H"
                              id="a89"
                              x3="4.015837"
                              y3="0.737691"
                              z3="-2.446226"/>
                        <atom elementType="H"
                              id="a90"
                              x3="3.17933"
                              y3="1.798786"
                              z3="-1.312248"/>
                        <atom elementType="H"
                              id="a91"
                              x3="4.356639"
                              y3="0.613586"
                              z3="-0.719525"/>
                        <atom elementType="H"
                              id="a92"
                              x3="2.875932"
                              y3="-1.238486"
                              z3="-1.433254"/>
                        <atom elementType="H"
                              id="a93"
                              x3="-3.149706"
                              y3="0.360051"
                              z3="1.71833"/>
                     </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 a93" 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 a8" order="S"/>
                        <bond atomRefs2="a7 a9" 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 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" 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 a36" order="S"/>
                        <bond atomRefs2="a35 a40" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a46 a47" order="S"/>
                        <bond atomRefs2="a46 a51" order="S"/>
                        <bond atomRefs2="a47 a48" order="S"/>
                        <bond atomRefs2="a47 a50" order="S"/>
                        <bond atomRefs2="a47 a49" order="S"/>
                        <bond atomRefs2="a51 a54" order="S"/>
                        <bond atomRefs2="a51 a52" order="S"/>
                        <bond atomRefs2="a51 a53" order="S"/>
                        <bond atomRefs2="a56 a67" order="S"/>
                        <bond atomRefs2="a57 a61" order="S"/>
                        <bond atomRefs2="a57 a59" order="S"/>
                        <bond atomRefs2="a57 a60" order="S"/>
                        <bond atomRefs2="a57 a58" order="S"/>
                        <bond atomRefs2="a61 a63" order="S"/>
                        <bond atomRefs2="a61 a67" order="S"/>
                        <bond atomRefs2="a61 a62" order="S"/>
                        <bond atomRefs2="a63 a64" order="S"/>
                        <bond atomRefs2="a63 a65" order="S"/>
                        <bond atomRefs2="a63 a66" order="S"/>
                        <bond atomRefs2="a67 a68" order="S"/>
                        <bond atomRefs2="a69 a72" order="S"/>
                        <bond atomRefs2="a69 a88" order="S"/>
                        <bond atomRefs2="a69 a70" order="S"/>
                        <bond atomRefs2="a69 a92" order="S"/>
                        <bond atomRefs2="a70 a71" order="S"/>
                        <bond atomRefs2="a72 a73" order="S"/>
                        <bond atomRefs2="a72 a74" order="S"/>
                        <bond atomRefs2="a72 a75" order="S"/>
                        <bond atomRefs2="a76 a83" order="S"/>
                        <bond atomRefs2="a76 a79" order="S"/>
                        <bond atomRefs2="a76 a77" order="S"/>
                        <bond atomRefs2="a76 a87" order="S"/>
                        <bond atomRefs2="a77 a78" order="S"/>
                        <bond atomRefs2="a79 a82" order="S"/>
                        <bond atomRefs2="a79 a80" order="S"/>
                        <bond atomRefs2="a79 a81" order="S"/>
                        <bond atomRefs2="a83 a85" order="S"/>
                        <bond atomRefs2="a83 a86" order="S"/>
                        <bond atomRefs2="a83 a84" order="S"/>
                        <bond atomRefs2="a88 a90" order="S"/>
                        <bond atomRefs2="a88 a91" order="S"/>
                        <bond atomRefs2="a88 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;57,63,61,67;72,88,69,70;79,83,76,77;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:93C3C3C3CC3CCHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHC3HC3CHHHCHHHHAgCHHHCHCHHHO3HCOHCHHHCOHCHHHCHHHHCHHHHH/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;s57;s57;s57;s61;s61;s63;s63;s63;s56s61;s67;;s69;s70;s69;s72;s72;s72;;s76;s77;s76;s79;s79;s79;s76;s83;s83;s83;s76;s69;s88;s88;s88;s69;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1924.667947115152</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1924.667947389771</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1924.667947921051</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1924.667947388830</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1924.667946233271</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1924.667948589188</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 H H H C H C H H H O H C O H C H H H C O H C H H H C H H H H C H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="93">-0.269745 -0.138237 -0.216675 -0.047982 -0.209877 -0.248276 0.006795 0.043721 0.024813 -0.102585 0.007021 0.042319 0.034054 0.446074 0.196324 0.205419 0.145941 0.347698 -0.133524 0.000833 0.028716 0.042441 -0.097055 0.023910 0.015272 0.009773 0.019345 0.020986 0.019633 0.018847 0.017003 0.018840 -0.026642 0.035482 -0.097924 0.032420 0.033838 0.028710 0.026183 0.035832 0.030713 0.020633 0.035742 -0.031084 0.022168 -0.101531 0.016875 0.015439 0.021137 0.027147 0.016781 0.028324 0.009319 0.021927 -0.173867 0.212024 0.013188 0.024957 0.012428 0.024263 -0.169777 0.021804 0.012676 0.014799 0.021576 0.022543 0.335785 -0.122992 -0.184966 0.319311 -0.151062 0.009747 0.015058 0.025493 0.012964 -0.213737 0.296340 -0.142250 0.008863 0.014415 0.022521 0.013186 0.003630 0.023187 0.010065 0.013765 0.006923 0.015643 0.026191 0.019685 0.018036 0.022232 0.072040</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 H H H C H C H H H O H C O H C H H H C O H C H H H C H H H H C H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="93">5.9421 6.1957 5.8798 5.8565 5.9663 5.3314 6.0791 0.8661 0.9289 5.7299 6.1319 0.8847 0.8794 8.2298 8.3861 8.3670 8.4000 8.3879 0.7829 6.2310 0.8904 0.8793 6.0014 0.9498 6.2443 0.9194 0.9036 0.9080 6.2650 0.9068 0.9049 0.9108 6.2797 0.8475 5.8647 6.2135 0.8761 0.8991 0.9126 6.2342 0.8917 0.9258 0.8677 6.1442 0.8906 6.0828 6.2119 0.9266 0.9062 0.8876 6.2433 0.8839 0.9196 0.9070 0.7601 18.6727 6.2349 0.8923 0.9784 0.8910 5.8512 0.9147 6.2211 0.9174 0.9076 0.9123 8.3459 0.7865 5.8386 8.4401 0.7425 6.2688 0.9439 0.8877 0.8950 5.9160 8.3636 0.7978 6.2336 0.9080 0.8953 0.9242 6.2386 0.8953 0.9194 0.9236 0.9403 6.2620 0.8912 0.9286 0.9027 0.9030 0.8974</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 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 6.0000 8.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="93">0.0579 -0.1957 0.1202 0.1435 0.0337 0.6686 -0.0791 0.1339 0.0711 0.2701 -0.1319 0.1153 0.1206 -0.2298 -0.3861 -0.3670 -0.4000 -0.3879 0.2171 -0.2310 0.1096 0.1207 -0.0014 0.0502 -0.2443 0.0806 0.0964 0.0920 -0.2650 0.0932 0.0951 0.0892 -0.2797 0.1525 0.1353 -0.2135 0.1239 0.1009 0.0874 -0.2342 0.1083 0.0742 0.1323 -0.1442 0.1094 -0.0828 -0.2119 0.0734 0.0938 0.1124 -0.2433 0.1161 0.0804 0.0930 0.2399 0.3273 -0.2349 0.1077 0.0216 0.1090 0.1488 0.0853 -0.2211 0.0826 0.0924 0.0877 -0.3459 0.2135 0.1614 -0.4401 0.2575 -0.2688 0.0561 0.1123 0.1050 0.0840 -0.3636 0.2022 -0.2336 0.0920 0.1047 0.0758 -0.2386 0.1047 0.0806 0.0764 0.0597 -0.2620 0.1088 0.0714 0.0973 0.0970 0.1026</array>
                     <array dataType="xsd:double" dictRef="o:va" size="93">4.0881 3.3600 4.0175 3.8141 3.9676 3.3603 3.8386 1.0168 1.0686 3.8897 3.8105 1.0236 1.0253 2.3353 2.1344 2.0221 2.0462 2.0814 1.0536 3.9419 1.0050 1.0170 3.8645 1.0189 3.9230 1.0093 1.0064 1.0084 3.9436 1.0074 1.0052 1.0039 3.8268 1.0231 3.6843 3.9433 0.9987 1.0030 1.0058 3.9547 1.0058 1.0034 0.9987 3.7936 1.0307 3.7348 3.9299 0.9995 1.0070 1.0020 3.9222 1.0044 1.0113 1.0006 1.1060 1.4484 3.8953 1.0118 1.0162 1.0102 3.7988 0.9975 3.9765 1.0086 1.0056 1.0113 2.0657 1.0319 3.8015 1.9756 1.0424 3.9161 1.0126 1.0182 1.0189 3.9163 2.0051 1.0242 3.9131 1.0085 1.0122 1.0068 3.9332 1.0179 1.0065 1.0034 0.9808 3.9304 1.0120 1.0016 1.0112 0.9933 1.0424</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="93">4.0881 3.3600 4.0175 3.8141 3.9676 3.3603 3.8386 1.0168 1.0686 3.8897 3.8105 1.0236 1.0253 2.3353 2.1344 2.0221 2.0462 2.0814 1.0536 3.9419 1.0050 1.0170 3.8645 1.0189 3.9230 1.0093 1.0064 1.0084 3.9436 1.0074 1.0052 1.0039 3.8268 1.0231 3.6843 3.9433 0.9987 1.0030 1.0058 3.9547 1.0058 1.0034 0.9987 3.7936 1.0307 3.7348 3.9299 0.9995 1.0070 1.0020 3.9222 1.0044 1.0113 1.0006 1.1060 1.4484 3.8953 1.0118 1.0162 1.0102 3.7988 0.9975 3.9765 1.0086 1.0056 1.0113 2.0657 1.0319 3.8015 1.9756 1.0424 3.9161 1.0126 1.0182 1.0189 3.9163 2.0051 1.0242 3.9131 1.0085 1.0122 1.0068 3.9332 1.0179 1.0065 1.0034 0.9808 3.9304 1.0120 1.0016 1.0112 0.9933 1.0424</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="95">1.0684 0.8964 1.8790 1.1090 1.2770 0.9851 1.8119 0.9612 0.8512 0.9219 0.8487 1.8270 1.0065 0.8307 0.9755 1.0032 0.9354 0.9559 1.4587 0.9903 0.9974 0.8954 0.8184 0.2348 0.1186 0.9480 0.9990 0.9717 0.9502 1.0115 0.9545 0.9507 0.9824 0.9941 0.9839 0.9944 0.9959 0.9824 1.0115 1.3947 0.4324 0.9968 1.0014 0.2934 0.9724 0.9830 0.9920 0.9923 0.9921 0.9688 0.9917 1.8129 0.9674 0.9425 0.9818 0.9992 0.9824 0.9844 1.0095 0.9829 0.2618 0.1812 0.9920 0.9832 0.9918 0.9511 0.9989 0.9846 0.8247 0.9886 0.9841 0.9891 0.9662 0.8308 0.9598 0.9682 0.9887 0.9216 0.9732 0.9921 0.9831 0.9261 0.9652 0.9640 1.0004 0.9815 0.9888 0.9891 0.9878 0.9919 0.9865 0.9894 0.9908 0.9785 0.9976</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="95">0 1 0 5 0 16 1 2 1 9 2 3 2 14 3 4 3 6 3 92 4 5 4 15 5 17 5 19 6 7 6 8 6 32 9 10 9 13 10 11 10 12 10 22 13 54 14 54 15 55 17 18 19 20 19 21 19 43 22 23 22 24 22 28 24 25 24 26 24 27 28 29 28 30 28 31 32 33 32 34 32 55 34 35 34 39 34 55 35 36 35 37 35 38 39 40 39 41 39 42 43 44 43 45 45 46 45 50 46 47 46 48 46 49 50 51 50 52 50 53 55 66 55 69 56 57 56 58 56 59 56 60 60 61 60 62 60 66 62 63 62 64 62 65 66 67 68 69 68 71 68 87 68 91 69 70 71 72 71 73 71 74 75 76 75 78 75 82 75 86 76 77 78 79 78 80 78 81 82 83 82 84 82 85 87 88 87 89 87 90</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 H H H C H C H H H O H C O H C H H H C O H C H H H C H H H H C H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="93">0.057940 -0.195667 0.120165 0.143544 0.033682 0.668647 -0.079128 0.133857 0.071082 0.270107 -0.131854 0.115273 0.120552 -0.229763 -0.386090 -0.366986 -0.400028 -0.387934 0.217116 -0.231014 0.109648 0.120716 -0.001353 0.050192 -0.244322 0.080596 0.096399 0.092049 -0.265022 0.093223 0.095142 0.089154 -0.279727 0.152451 0.135335 -0.213508 0.123860 0.100919 0.087434 -0.234249 0.108272 0.074186 0.132317 -0.144197 0.109381 -0.082766 -0.211901 0.073357 0.093828 0.112425 -0.243318 0.116070 0.080409 0.093029 0.239905 0.327280 -0.234939 0.107652 0.021599 0.108960 0.148788 0.085260 -0.221097 0.082563 0.092386 0.087735 -0.345892 0.213478 0.161395 -0.440073 0.257503 -0.268770 0.056080 0.112261 0.105016 0.084048 -0.363638 0.202179 -0.233569 0.092005 0.104708 0.075760 -0.238605 0.104670 0.080581 0.076414 0.059683 -0.262005 0.108804 0.071424 0.097338 0.097009 0.102577</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1990">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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23.1893 23.2372 23.3751 23.4100 23.4898 23.5814 23.7134 23.7664 23.8345 23.9919 24.0764 24.2677 24.3106 24.4295 24.4637 24.5417 24.6180 24.6934 24.7749 24.8511 24.9313 24.9943 25.1814 25.2102 25.3422 25.3493 25.4691 25.5302 25.5627 25.6494 25.7184 25.7434 25.7700 25.8791 25.9446 25.9887 26.0367 26.1184 26.1701 26.2060 26.3193 26.3979 26.4278 26.5050 26.5691 26.6350 26.6984 26.7122 26.8239 26.9065 26.9627 27.0198 27.1015 27.1103 27.1558 27.3109 27.3838 27.4998 27.5747 27.6522 27.6723 27.7207 27.8310 27.8580 28.0195 28.1550 28.2239 28.3609 28.3900 28.4697 28.5466 28.6698 28.6923 28.7292 28.8112 28.8214 28.9451 29.0203 29.0801 29.1548 29.2213 29.3754 29.4492 29.6003 29.6138 29.6994 29.7663 29.8470 29.9396 29.9938 30.0305 30.1382 30.2154 30.3038 30.3384 30.4771 30.5283 30.5636 30.6026 30.6897 30.7431 30.8082 30.9198 30.9889 31.1295 31.1979 31.3120 31.3645 31.4156 31.4912 31.6048 31.6626 31.7511 31.8196 31.8657 31.9601 32.0082 32.1263 32.1964 32.3309 32.4365 32.4459 32.5163 32.6233 32.7281 32.7801 32.8677 33.0132 33.0744 33.0947 33.1444 33.2781 33.2874 33.3531 33.4298 33.5006 33.5939 33.6984 33.8424 33.9267 34.0312 34.0892 34.1793 34.2009 34.3508 34.4457 34.4809 34.5236 34.6637 34.7051 34.8532 34.9344 35.0161 35.1675 35.2414 35.2837 35.4842 35.5130 35.5620 35.6630 35.7777 35.8537 35.9058 36.1028 36.1931 36.2383 36.2969 36.3254 36.4050 36.5043 36.6561 36.7350 36.7502 36.8639 36.9667 36.9893 37.0491 37.2261 37.3156 37.4093 37.4995 37.5641 37.6449 37.7375 37.8346 37.8455 37.9912 38.0205 38.1243 38.2240 38.2662 38.3444 38.4277 38.5005 38.5696 38.5823 38.6797 38.7706 38.8547 38.9386 39.0075 39.0818 39.1358 39.1792 39.3089 39.3551 39.4486 39.5070 39.5960 39.6749 39.7387 39.7833 39.8314 39.9200 39.9960 40.0052 40.1168 40.1608 40.2854 40.3088 40.3468 40.4325 40.4716 40.5298 40.5743 40.6841 40.7583 40.8042 40.8271 40.8741 40.9615 41.0326 41.0439 41.0912 41.1414 41.2493 41.3151 41.3492 41.3696 41.5175 41.6512 41.7114 41.7227 41.7402 41.8070 41.9346 42.0284 42.1394 42.1834 42.2799 42.3054 42.3389 42.3534 42.5239 42.5582 42.6351 42.6826 42.7919 42.8489 42.9609 42.9740 43.0296 43.0809 43.1558 43.2266 43.3834 43.4476 43.4622 43.5991 43.6873 43.7850 43.8032 43.8906 43.9366 44.0375 44.1672 44.2286 44.3128 44.3918 44.4561 44.6008 44.7028 44.7487 44.8150 44.9388 45.0097 45.0703 45.1188 45.2398 45.3301 45.4193 45.5381 45.6762 45.7059 45.7944 45.8477 46.1011 46.1291 46.2207 46.2856 46.3782 46.6192 46.6640 46.8590 46.9221 47.0045 47.1287 47.3099 47.4426 47.5267 47.7365 47.8483 48.0677 48.1619 48.3130 48.4405 48.4982 48.5413 48.8322 48.9786 49.0540 49.1431 49.3270 49.7109 49.7206 49.9571 50.1417 50.2720 50.3349 50.5619 50.7735 50.9364 50.9835 51.1748 51.3625 51.5434 51.6666 51.7206 51.8264 52.0922 52.2010 52.3344 52.4579 52.5767 52.6358 52.8642 52.8988 53.2336 53.3439 53.4776 53.7378 53.7957 53.9370 54.1138 54.2569 54.2891 54.4285 54.5564 54.7191 54.7325 54.9282 55.0315 55.0770 55.2149 55.3305 55.6004 55.7672 55.8811 55.9206 56.0379 56.1025 56.2473 56.3780 56.5300 56.6231 56.6779 56.6988 56.8236 56.9993 57.1662 57.3009 57.4368 57.6442 57.6820 57.8511 57.9019 57.9922 58.0960 58.2271 58.3073 58.4634 58.5443 58.6370 58.8560 58.9897 59.1651 59.3223 59.4043 59.5071 59.5549 59.8264 60.0180 60.1280 60.1695 60.3350 60.5310 60.5812 60.8016 60.8387 61.1667 61.2714 61.4695 61.5292 61.6726 61.8988 61.9521 62.0973 62.1719 62.3318 62.4647 62.4777 62.7441 62.8338 62.9458 63.0786 63.3906 63.5084 63.5957 63.7944 63.9432 64.0841 64.1685 64.3854 64.6169 64.6887 65.0905 65.1520 65.3562 65.4139 65.6521 65.7794 66.1026 66.2876 66.3623 66.5574 66.7749 66.9873 67.2658 67.3636 67.5724 67.6574 67.7623 67.8912 67.9219 68.1020 68.1931 68.3301 68.5431 68.5902 68.6577 68.7615 68.7881 68.8839 68.9373 69.1197 69.1429 69.2744 69.3522 69.5654 69.7658 69.8033 69.8180 69.9878 70.0989 70.1314 70.2016 70.3366 70.4677 70.5470 70.7340 70.8004 70.8588 70.9315 70.9873 71.1201 71.1424 71.3240 71.4118 71.4784 71.5788 71.7066 71.8335 71.8883 72.0066 72.2371 72.3134 72.4144 72.5341 72.6247 72.6907 72.7852 72.9390 73.2089 73.2938 73.3781 73.5619 73.6561 73.7008 73.8545 73.9547 74.0183 74.0499 74.2359 74.4434 74.5062 74.7581 74.9195 74.9312 75.0420 75.0741 75.1256 75.3545 75.5133 75.6567 75.6892 75.7253 75.9352 76.0120 76.0473 76.2026 76.2254 76.3830 76.5214 76.5825 76.6879 76.7094 76.7447 76.8470 76.8655 76.9505 77.0392 77.0893 77.1543 77.2974 77.3051 77.3273 77.3631 77.5277 77.6389 77.7061 77.8090 77.8938 77.9364 78.0417 78.1161 78.1561 78.2419 78.3033 78.4505 78.4662 78.4840 78.6218 78.6791 78.8175 78.8823 78.9222 79.0398 79.2360 79.2620 79.3723 79.3841 79.4441 79.5513 79.6299 79.7654 79.8782 79.9912 80.0213 80.1218 80.1856 80.3048 80.4215 80.4661 80.5995 80.6637 80.7094 80.8173 80.9097 80.9275 80.9589 81.0104 81.1094 81.2075 81.2363 81.3795 81.4641 81.4952 81.6230 81.7709 81.8564 81.9266 82.0207 82.0526 82.1225 82.2770 82.2895 82.3788 82.4187 82.4750 82.4852 82.5927 82.7680 82.7867 82.8525 82.8903 82.9839 83.0209 83.0409 83.1366 83.1660 83.2451 83.3920 83.5256 83.5785 83.6144 83.8198 83.8626 83.9539 84.0009 84.0492 84.0830 84.1138 84.2998 84.3653 84.4405 84.5119 84.5489 84.7467 84.8209 84.9447 85.0608 85.1039 85.2216 85.3189 85.3711 85.4932 85.5060 85.6128 85.6450 85.7275 85.7776 85.8450 85.9454 86.0725 86.1133 86.1686 86.2402 86.2825 86.3719 86.5137 86.5389 86.5575 86.6450 86.7249 86.7747 86.8508 86.8960 86.9698 87.0671 87.1548 87.2381 87.2541 87.3238 87.4264 87.5147 87.5716 87.6154 87.7553 87.8956 88.0220 88.1067 88.1575 88.2718 88.3298 88.4007 88.5613 88.6281 88.7455 88.8099 88.9013 89.0111 89.0860 89.1227 89.2120 89.2839 89.3940 89.5398 89.6407 89.7180 89.8295 89.9558 89.9788 90.0848 90.2261 90.2667 90.4472 90.4835 90.5792 90.5921 90.6664 90.7507 90.8316 90.9639 91.0110 91.0630 91.1720 91.2393 91.3489 91.3901 91.4331 91.4810 91.5420 91.6339 91.7433 91.7586 91.8959 91.9152 92.0261 92.1357 92.2002 92.2857 92.3198 92.3842 92.4979 92.5752 92.7074 92.7633 92.7900 92.8461 92.9199 92.9583 93.0974 93.1630 93.3433 93.4185 93.4301 93.4970 93.6137 93.7094 93.7927 93.8568 93.9278 94.0120 94.2026 94.2241 94.3049 94.3690 94.4265 94.5857 94.6710 94.6766 94.7357 94.8298 94.9669 94.9715 95.0657 95.0907 95.1588 95.2275 95.3031 95.3849 95.6165 95.6640 95.7299 95.7860 95.8670 95.8848 96.0122 96.0801 96.1069 96.1820 96.2484 96.4420 96.5384 96.5718 96.6350 96.6644 96.7856 96.8031 96.8756 96.9721 97.0420 97.1149 97.1657 97.2264 97.4016 97.4706 97.5098 97.5758 97.6028 97.7470 97.7727 97.8420 97.8964 98.2057 98.2602 98.2962 98.3876 98.4875 98.5556 98.6670 98.8505 98.8566 98.9514 99.0404 99.1756 99.2958 99.3355 99.3695 99.5523 99.6489 99.8308 99.9029 99.9872 100.1569 100.2248 100.2603 100.4238 100.5202 100.6092 100.6617 100.7987 100.8509 100.8875 100.9404 100.9613 101.1026 101.2117 101.3203 101.4352 101.5500 101.6249 101.7037 101.9196 101.9367 102.0809 102.1994 102.2326 102.5052 102.5433 102.5677 102.6960 102.7714 102.9265 102.9450 103.0165 103.1320 103.1884 103.2796 103.4113 103.4655 103.5747 103.6461 103.7634 103.8481 103.9310 103.9791 104.1174 104.2521 104.3778 104.4569 104.5212 104.6485 104.7520 104.8435 104.9661 105.0105 105.1445 105.2033 105.3154 105.4555 105.5427 105.5933 105.6886 105.8476 105.9410 105.9826 106.0302 106.0767 106.1896 106.2769 106.3426 106.4008 106.5358 106.5666 106.6355 106.7747 106.8938 106.9401 107.0751 107.0866 107.2526 107.2757 107.3075 107.3619 107.4651 107.5773 107.6369 107.6886 107.8155 107.8928 108.0433 108.1290 108.1959 108.2825 108.3756 108.4647 108.5512 108.5811 108.6673 108.7943 108.8324 108.9059 109.0807 109.1126 109.1305 109.1682 109.2830 109.3378 109.4504 109.5604 109.6498 109.7871 109.8031 109.8925 109.9474 110.0597 110.1679 110.2979 110.3378 110.3810 110.4731 110.5152 110.5390 110.6434 110.7345 110.8166 110.8752 110.9249 110.9973 111.0653 111.1956 111.2396 111.4060 111.4791 111.5662 111.6357 111.7151 111.7626 111.8161 111.8590 111.9168 112.0234 112.0774 112.1337 112.1476 112.2628 112.3120 112.3841 112.4046 112.5152 112.5432 112.6237 112.6317 112.7867 112.8794 112.8924 113.0409 113.0870 113.2052 113.2501 113.3125 113.3310 113.3817 113.6000 113.6023 113.7374 113.7585 113.7975 113.8852 113.9315 114.0011 114.0317 114.1031 114.1537 114.1891 114.2840 114.3614 114.4536 114.4906 114.5536 114.6325 114.6915 114.7969 114.8176 114.9064 114.9916 115.0345 115.1141 115.2812 115.3301 115.3953 115.4533 115.6132 115.6791 115.8311 115.8940 116.0151 116.1007 116.2145 116.3209 116.3768 116.4770 116.5612 116.6375 116.7051 116.7660 116.8367 116.9481 117.0295 117.1798 117.2574 117.2858 117.5411 117.6055 117.8480 117.9077 117.9598 118.0500 118.1301 118.3232 118.4225 118.4708 118.5592 118.5830 118.6832 118.8518 118.9490 119.0396 119.1885 119.3396 119.3883 119.4500 119.5083 119.7366 119.8466 119.8862 120.0715 120.2373 120.3281 120.3797 120.3924 120.4285 120.5489 120.7066 120.7558 120.9289 120.9871 121.1403 121.1998 121.2189 121.3470 121.3683 121.6319 121.8416 121.9084 121.9917 122.1081 122.2770 122.3715 122.4341 122.5727 122.7447 122.8225 123.1296 123.1753 123.2329 123.3622 123.5015 123.5951 123.6732 123.8266 124.0181 124.1325 124.2217 124.4080 124.5951 124.8013 124.9635 125.1136 125.2835 125.3601 125.4345 125.5519 125.6161 125.8098 125.8508 125.8847 125.9942 126.0632 126.1614 126.3427 126.3845 126.5282 126.5799 126.6789 126.7354 126.7853 126.9199 127.0553 127.1017 127.1538 127.2921 127.4351 127.5047 127.5293 127.5541 127.6598 127.7705 127.9839 128.0783 128.1816 128.3162 128.5062 128.5986 128.6764 128.6960 128.8197 128.9712 129.1800 129.4325 129.6577 129.9036 130.0990 130.1054 130.1617 130.1777 130.3757 130.5135 130.5901 130.6507 130.7979 130.8182 130.9124 131.0170 131.1476 131.2922 131.4007 131.5073 131.5614 131.6112 131.6304 131.8054 131.9460 132.0380 132.1764 132.3368 132.7786 132.9568 132.9734 133.1422 133.2679 133.4454 133.5752 133.6503 133.7701 133.8477 133.9998 134.1337 134.2930 134.4263 134.4669 134.6130 134.6589 134.8385 134.9696 135.0012 135.2362 135.3947 135.5127 135.6689 135.7722 135.8556 136.2140 136.4398 136.6947 136.9093 137.1472 137.2957 137.3774 137.6247 137.7614 137.8509 138.0937 138.2513 138.3664 138.5949 138.7686 138.8632 139.0989 139.1634 139.3315 139.3968 139.4350 139.6710 139.7215 139.7771 139.8854 140.0635 140.1031 140.2152 140.2564 140.4048 140.4760 140.7247 140.9394 141.0519 141.2446 141.3616 141.5031 141.6599 141.8301 141.8910 142.0338 142.1304 142.1558 142.3738 142.4553 142.6158 142.7866 142.8632 142.9837 143.0121 143.1989 143.2426 143.2900 143.4417 143.4747 143.6467 143.6970 143.7467 143.7736 143.9635 144.0035 144.1283 144.3826 144.4644 144.6113 144.7195 144.9218 145.0450 145.0624 145.1971 145.2020 145.3262 145.3811 145.5620 145.6047 145.7565 145.8207 145.8676 145.9436 145.9990 146.1055 146.2642 146.4050 146.4706 146.5246 146.5759 146.6563 146.7300 146.7875 146.8532 146.9102 146.9464 147.1066 147.2401 147.2564 147.3373 147.5344 147.6047 147.6594 147.8743 147.9030 148.0822 148.1810 148.2724 148.2756 148.4133 148.5671 148.6033 148.8350 149.0325 149.1193 149.3600 149.5558 149.5909 149.6373 149.8072 150.0132 150.0602 150.6709 150.8175 150.8945 150.9440 151.0643 151.2021 151.2102 151.4100 151.4643 151.5093 151.5249 151.5990 151.7028 151.8900 151.9180 151.9568 152.0390 152.1185 152.3584 152.4269 152.5268 152.5597 152.6646 152.7015 152.7486 152.9293 152.9489 153.1419 153.3383 153.4630 153.5945 153.7468 153.8303 153.9909 154.0597 154.2030 154.3185 154.5510 154.6942 154.7119 154.8051 154.9101 155.0342 155.0748 155.1773 155.3504 155.5224 155.5546 155.6395 155.7235 155.8747 155.9389 156.0419 156.0882 156.1813 156.2799 156.4698 156.5768 156.6092 156.8072 156.9912 157.0904 157.2312 157.3299 157.4595 157.5262 157.6310 157.8318 157.9822 158.1113 158.2786 158.3701 158.5980 158.7789 159.1450 160.2712 160.5764 161.0126 161.4393 161.5806 161.9683 162.1962 162.4214 163.2180 164.2359 165.0822 165.3523 165.4921 165.7494 166.0388 167.6064 167.9635 169.4070 169.6127 171.9281 172.9692 173.1547 175.1283 176.7031 177.1053 177.4867 177.8251 178.0466 178.4061 178.7133 179.4088 180.0965 180.5710 181.3191 181.5301 182.0774 182.4723 182.9309 183.0137 183.2741 183.3914 184.2746 184.6435 184.7356 184.8850 185.2590 185.6389 186.3148 186.8477 187.2789 187.4706 187.7728 188.7639 189.2947 189.7236 190.1242 190.3590 190.4840 191.0130 193.3782 193.6551 194.1356 194.4937 194.8365 195.4794 195.9691 196.4123 196.8792 198.2041 199.1474 200.7774 201.4648 203.3754 203.8943 205.0747 206.0288 206.4031 206.7428 207.9829 212.3455 619.7118 621.3725 623.0709 625.4844 627.4429 627.7290 628.9021 631.9496 633.3219 634.0480 634.7174 635.1813 636.3751 638.7746 639.2483 639.9792 641.6762 642.5473 642.9595 643.8123 643.8146 643.9265 644.0663 644.2799 646.2991 646.4973 646.6279 646.7126 648.7726 649.2790 936.6906 1198.8001 1202.0915 1203.7217 1204.0687 1205.3767 1206.6897 1206.7939 1210.7870 3029.3331</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                        z3="5.017925"/>
                  <atom elementType="H"
                        id="a80"
                        x3="-4.434319"
                        y3="2.286185"
                        z3="4.295665"/>
                  <atom elementType="H"
                        id="a81"
                        x3="-4.18656"
                        y3="2.980898"
                        z3="5.901315"/>
                  <atom elementType="H"
                        id="a82"
                        x3="-3.092592"
                        y3="3.405544"
                        z3="4.578964"/>
                  <atom elementType="C"
                        id="a83"
                        x3="-1.692171"
                        y3="1.815544"
                        z3="6.369803"/>
                  <atom elementType="H"
                        id="a84"
                        x3="-2.126421"
                        y3="2.145447"
                        z3="7.313865"/>
                  <atom elementType="H"
                        id="a85"
                        x3="-1.040014"
                        y3="0.965727"
                        z3="6.584225"/>
                  <atom elementType="H"
                        id="a86"
                        x3="-1.081521"
                        y3="2.626692"
                        z3="5.968969"/>
                  <atom elementType="H"
                        id="a87"
                        x3="-3.392199"
                        y3="0.634209"
                        z3="5.81664"/>
                  <atom elementType="C"
                        id="a88"
                        x3="3.570347"
                        y3="0.787763"
                        z3="-1.453416"/>
                  <atom elementType="H"
                        id="a89"
                        x3="4.01654"
                        y3="0.739077"
                        z3="-2.445878"/>
                  <atom elementType="H"
                        id="a90"
                        x3="3.179239"
                        y3="1.799751"
                        z3="-1.312104"/>
                  <atom elementType="H"
                        id="a91"
                        x3="4.356952"
                        y3="0.615077"
                        z3="-0.719106"/>
                  <atom elementType="H"
                        id="a92"
                        x3="2.877324"
                        y3="-1.23766"
                        z3="-1.433386"/>
                  <atom elementType="H"
                        id="a93"
                        x3="-3.149815"
                        y3="0.359665"
                        z3="1.718638"/>
               </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 a93" 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 a8" order="S"/>
                  <bond atomRefs2="a7 a9" 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 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" 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 a36" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a56 a67" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a88" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a69 a92" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
                  <bond atomRefs2="a72 a75" order="S"/>
                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a76 a79" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a76 a87" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a83 a86" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a88 a90" order="S"/>
                  <bond atomRefs2="a88 a91" order="S"/>
                  <bond atomRefs2="a88 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;57,63,61,67;72,88,69,70;79,83,76,77;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:93C3C3C3CC3CCHHC3CHHOO1O1O1OHCHHCHCHHHCHHHCHCCHHHCHHHC3HC3CHHHCHHHHAgCHHHCHCHHHO3HCOHCHHHCOHCHHHCHHHHCHHHHH/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;s57;s57;s57;s61;s61;s63;s63;s63;s56s61;s67;;s69;s70;s69;s72;s72;s72;;s76;s77;s76;s79;s79;s79;s76;s83;s83;s83;s76;s69;s88;s88;s88;s69;s4;/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">-1924.60220978</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">5662.01868226</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-7586.62089204</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-13929.25549357</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">6342.63460153</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3750.44701365</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1825.84480387</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.05408861</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">158.000005901483</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">158.000005901483</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">316.000011802966</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-182.240688186638</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1990">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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23.1906 23.2369 23.3763 23.4103 23.4895 23.5822 23.7137 23.7665 23.8364 23.9931 24.0771 24.2677 24.3086 24.4287 24.4645 24.5422 24.6184 24.6934 24.7738 24.8514 24.9300 24.9938 25.1821 25.2105 25.3413 25.3482 25.4692 25.5293 25.5615 25.6506 25.7181 25.7425 25.7705 25.8788 25.9454 25.9895 26.0370 26.1175 26.1701 26.2074 26.3194 26.3991 26.4273 26.5050 26.5683 26.6365 26.6976 26.7115 26.8234 26.9056 26.9613 27.0215 27.1020 27.1107 27.1538 27.3109 27.3839 27.5005 27.5751 27.6527 27.6733 27.7223 27.8320 27.8595 28.0183 28.1540 28.2243 28.3600 28.3917 28.4696 28.5463 28.6720 28.6923 28.7288 28.8126 28.8218 28.9463 29.0179 29.0786 29.1523 29.2206 29.3760 29.4479 29.6003 29.6144 29.6998 29.7675 29.8500 29.9389 29.9948 30.0315 30.1385 30.2157 30.3038 30.3399 30.4782 30.5264 30.5637 30.6048 30.6916 30.7434 30.8083 30.9177 30.9897 31.1297 31.1986 31.3111 31.3658 31.4171 31.4924 31.6063 31.6632 31.7523 31.8211 31.8689 31.9603 32.0071 32.1275 32.1955 32.3312 32.4356 32.4478 32.5174 32.6246 32.7279 32.7811 32.8671 33.0158 33.0745 33.0931 33.1443 33.2781 33.2884 33.3544 33.4288 33.5030 33.5936 33.6987 33.8427 33.9262 34.0295 34.0890 34.1794 34.1997 34.3512 34.4476 34.4813 34.5242 34.6633 34.7062 34.8515 34.9346 35.0134 35.1701 35.2412 35.2852 35.4862 35.5143 35.5616 35.6645 35.7783 35.8531 35.9061 36.1014 36.1914 36.2406 36.2985 36.3247 36.4043 36.5056 36.6542 36.7369 36.7503 36.8653 36.9661 36.9895 37.0491 37.2266 37.3161 37.4083 37.4985 37.5656 37.6456 37.7385 37.8339 37.8454 37.9910 38.0200 38.1232 38.2230 38.2681 38.3446 38.4271 38.5011 38.5709 38.5825 38.6809 38.7693 38.8528 38.9390 39.0072 39.0808 39.1367 39.1795 39.3093 39.3551 39.4484 39.5082 39.5961 39.6766 39.7400 39.7818 39.8325 39.9204 39.9966 40.0051 40.1163 40.1600 40.2845 40.3101 40.3455 40.4317 40.4710 40.5298 40.5737 40.6849 40.7587 40.8039 40.8263 40.8767 40.9594 41.0319 41.0449 41.0918 41.1414 41.2495 41.3156 41.3495 41.3701 41.5176 41.6502 41.7115 41.7217 41.7406 41.8061 41.9321 42.0289 42.1390 42.1827 42.2811 42.3071 42.3409 42.3545 42.5241 42.5581 42.6361 42.6836 42.7934 42.8482 42.9604 42.9739 43.0277 43.0814 43.1562 43.2274 43.3846 43.4479 43.4625 43.6004 43.6864 43.7837 43.8029 43.8915 43.9352 44.0369 44.1673 44.2281 44.3135 44.3931 44.4554 44.6030 44.7068 44.7496 44.8151 44.9404 45.0107 45.0728 45.1209 45.2407 45.3307 45.4189 45.5399 45.6785 45.7047 45.7936 45.8479 46.1027 46.1301 46.2196 46.2855 46.3772 46.6205 46.6668 46.8610 46.9224 47.0051 47.1284 47.3103 47.4446 47.5268 47.7397 47.8485 48.0663 48.1648 48.3143 48.4401 48.4999 48.5435 48.8333 48.9789 49.0524 49.1410 49.3263 49.7122 49.7232 49.9591 50.1439 50.2712 50.3375 50.5613 50.7746 50.9340 50.9819 51.1753 51.3632 51.5435 51.6664 51.7199 51.8277 52.0935 52.1981 52.3351 52.4573 52.5751 52.6344 52.8643 52.8976 53.2333 53.3456 53.4762 53.7375 53.7950 53.9354 54.1129 54.2575 54.2885 54.4289 54.5561 54.7181 54.7330 54.9299 55.0305 55.0737 55.2154 55.3279 55.6001 55.7652 55.8826 55.9238 56.0382 56.1026 56.2474 56.3794 56.5313 56.6242 56.6771 56.6975 56.8231 56.9988 57.1671 57.3005 57.4375 57.6453 57.6818 57.8519 57.9047 57.9934 58.0965 58.2292 58.3074 58.4653 58.5460 58.6358 58.8571 58.9902 59.1639 59.3216 59.4045 59.5077 59.5525 59.8241 60.0144 60.1290 60.1683 60.3328 60.5304 60.5803 60.8014 60.8364 61.1658 61.2732 61.4691 61.5288 61.6723 61.8990 61.9505 62.0978 62.1711 62.3312 62.4628 62.4785 62.7439 62.8339 62.9489 63.0795 63.3952 63.5074 63.5937 63.7954 63.9438 64.0840 64.1692 64.3869 64.6179 64.6868 65.0894 65.1533 65.3563 65.4172 65.6498 65.7814 66.1044 66.2857 66.3614 66.5551 66.7758 66.9895 67.2652 67.3633 67.5720 67.6571 67.7622 67.8934 67.9220 68.1012 68.1925 68.3280 68.5436 68.5906 68.6571 68.7608 68.7870 68.8849 68.9361 69.1191 69.1426 69.2743 69.3505 69.5641 69.7680 69.8058 69.8176 69.9864 70.0985 70.1321 70.2024 70.3383 70.4669 70.5477 70.7350 70.8001 70.8609 70.9338 70.9856 71.1212 71.1422 71.3242 71.4109 71.4776 71.5801 71.7064 71.8346 71.8858 72.0053 72.2391 72.3171 72.4153 72.5344 72.6236 72.6909 72.7851 72.9431 73.2093 73.2947 73.3794 73.5615 73.6547 73.6988 73.8526 73.9552 74.0186 74.0498 74.2347 74.4441 74.5049 74.7585 74.9185 74.9320 75.0434 75.0732 75.1231 75.3536 75.5138 75.6579 75.6872 75.7259 75.9371 76.0111 76.0479 76.2034 76.2266 76.3822 76.5212 76.5839 76.6877 76.7077 76.7447 76.8482 76.8649 76.9508 77.0368 77.0897 77.1563 77.2973 77.3042 77.3268 77.3625 77.5260 77.6395 77.7049 77.8099 77.8916 77.9347 78.0438 78.1162 78.1552 78.2425 78.3023 78.4510 78.4650 78.4825 78.6215 78.6772 78.8173 78.8810 78.9247 79.0407 79.2348 79.2653 79.3715 79.3827 79.4451 79.5521 79.6299 79.7658 79.8782 79.9913 80.0203 80.1237 80.1848 80.3038 80.4208 80.4650 80.5997 80.6645 80.7085 80.8158 80.9123 80.9275 80.9604 81.0098 81.1098 81.2068 81.2373 81.3787 81.4656 81.4947 81.6233 81.7718 81.8555 81.9270 82.0200 82.0511 82.1214 82.2770 82.2882 82.3788 82.4194 82.4761 82.4848 82.5924 82.7694 82.7869 82.8518 82.8905 82.9856 83.0229 83.0412 83.1370 83.1657 83.2446 83.3935 83.5256 83.5795 83.6151 83.8183 83.8621 83.9537 83.9985 84.0497 84.0830 84.1118 84.2994 84.3662 84.4409 84.5119 84.5492 84.7455 84.8190 84.9457 85.0600 85.1055 85.2215 85.3191 85.3723 85.4945 85.5079 85.6129 85.6445 85.7281 85.7770 85.8450 85.9468 86.0726 86.1124 86.1683 86.2405 86.2827 86.3710 86.5148 86.5368 86.5575 86.6443 86.7251 86.7738 86.8495 86.8958 86.9704 87.0656 87.1564 87.2387 87.2559 87.3247 87.4282 87.5148 87.5710 87.6153 87.7557 87.8959 88.0218 88.1064 88.1586 88.2717 88.3307 88.4001 88.5610 88.6284 88.7476 88.8079 88.9006 89.0104 89.0860 89.1223 89.2131 89.2843 89.3962 89.5372 89.6394 89.7174 89.8296 89.9559 89.9814 90.0845 90.2253 90.2690 90.4488 90.4838 90.5783 90.5938 90.6669 90.7520 90.8318 90.9632 91.0110 91.0643 91.1746 91.2397 91.3492 91.3903 91.4338 91.4802 91.5408 91.6338 91.7435 91.7583 91.8966 91.9171 92.0271 92.1331 92.1995 92.2847 92.3210 92.3854 92.4972 92.5766 92.7050 92.7638 92.7902 92.8463 92.9209 92.9578 93.0978 93.1636 93.3422 93.4169 93.4289 93.4967 93.6136 93.7090 93.7935 93.8577 93.9274 94.0136 94.2015 94.2239 94.3058 94.3696 94.4272 94.5865 94.6710 94.6771 94.7353 94.8298 94.9679 94.9713 95.0670 95.0881 95.1609 95.2287 95.3024 95.3856 95.6169 95.6637 95.7303 95.7874 95.8675 95.8837 96.0116 96.0818 96.1083 96.1812 96.2474 96.4435 96.5381 96.5724 96.6345 96.6630 96.7842 96.8015 96.8761 96.9716 97.0405 97.1161 97.1672 97.2260 97.3999 97.4713 97.5102 97.5750 97.6020 97.7479 97.7711 97.8407 97.8976 98.2046 98.2593 98.2959 98.3864 98.4878 98.5545 98.6689 98.8502 98.8584 98.9531 99.0405 99.1760 99.2985 99.3364 99.3684 99.5537 99.6499 99.8300 99.9028 99.9877 100.1581 100.2261 100.2607 100.4247 100.5202 100.6100 100.6622 100.7982 100.8508 100.8874 100.9410 100.9610 101.1017 101.2111 101.3190 101.4350 101.5499 101.6218 101.7031 101.9215 101.9374 102.0782 102.1974 102.2329 102.5055 102.5414 102.5651 102.6939 102.7709 102.9256 102.9457 103.0149 103.1304 103.1853 103.2764 103.4103 103.4640 103.5721 103.6446 103.7620 103.8494 103.9302 103.9759 104.1162 104.2500 104.3756 104.4537 104.5216 104.6487 104.7530 104.8427 104.9662 105.0074 105.1445 105.2049 105.3147 105.4564 105.5425 105.5940 105.6903 105.8474 105.9409 105.9819 106.0321 106.0739 106.1913 106.2774 106.3425 106.3996 106.5371 106.5690 106.6368 106.7742 106.8920 106.9395 107.0753 107.0856 107.2522 107.2752 107.3083 107.3616 107.4676 107.5790 107.6385 107.6871 107.8157 107.8933 108.0444 108.1295 108.1972 108.2803 108.3754 108.4643 108.5503 108.5832 108.6669 108.7966 108.8327 108.9037 109.0788 109.1118 109.1306 109.1696 109.2847 109.3382 109.4513 109.5614 109.6486 109.7858 109.8039 109.8935 109.9488 110.0606 110.1671 110.2959 110.3370 110.3804 110.4712 110.5141 110.5387 110.6448 110.7331 110.8184 110.8751 110.9249 110.9977 111.0645 111.1962 111.2405 111.4059 111.4794 111.5644 111.6352 111.7140 111.7621 111.8168 111.8592 111.9171 112.0214 112.0769 112.1325 112.1492 112.2623 112.3121 112.3842 112.4060 112.5132 112.5424 112.6243 112.6315 112.7865 112.8808 112.8925 113.0415 113.0882 113.2063 113.2523 113.3141 113.3304 113.3833 113.5960 113.6034 113.7389 113.7578 113.7978 113.8849 113.9293 113.9968 114.0315 114.1030 114.1541 114.1913 114.2859 114.3622 114.4525 114.4914 114.5538 114.6304 114.6921 114.7990 114.8172 114.9058 114.9910 115.0363 115.1136 115.2821 115.3309 115.3945 115.4520 115.6143 115.6783 115.8314 115.8931 116.0149 116.1002 116.2121 116.3209 116.3786 116.4756 116.5580 116.6375 116.7052 116.7642 116.8368 116.9471 117.0274 117.1801 117.2574 117.2848 117.5429 117.6048 117.8474 117.9060 117.9602 118.0484 118.1302 118.3223 118.4218 118.4718 118.5592 118.5843 118.6834 118.8512 118.9487 119.0381 119.1873 119.3387 119.3913 119.4524 119.5084 119.7365 119.8466 119.8864 120.0719 120.2368 120.3287 120.3786 120.3930 120.4287 120.5505 120.7056 120.7564 120.9266 120.9864 121.1424 121.2001 121.2214 121.3472 121.3675 121.6324 121.8424 121.9094 121.9906 122.1068 122.2773 122.3707 122.4340 122.5719 122.7428 122.8221 123.1273 123.1756 123.2333 123.3600 123.5012 123.5952 123.6739 123.8249 124.0170 124.1343 124.2205 124.4101 124.5938 124.8032 124.9631 125.1131 125.2825 125.3605 125.4327 125.5496 125.6164 125.8109 125.8479 125.8820 125.9938 126.0618 126.1607 126.3440 126.3840 126.5264 126.5778 126.6799 126.7356 126.7844 126.9189 127.0558 127.1023 127.1571 127.2912 127.4343 127.5060 127.5286 127.5545 127.6605 127.7711 127.9833 128.0803 128.1831 128.3161 128.5074 128.6004 128.6769 128.6963 128.8196 128.9728 129.1818 129.4342 129.6582 129.9052 130.0990 130.1063 130.1612 130.1787 130.3790 130.5125 130.5903 130.6508 130.7979 130.8194 130.9121 131.0177 131.1494 131.2925 131.3992 131.5072 131.5617 131.6099 131.6286 131.8062 131.9480 132.0366 132.1784 132.3367 132.7803 132.9546 132.9735 133.1403 133.2662 133.4438 133.5740 133.6510 133.7706 133.8491 133.9992 134.1341 134.2928 134.4267 134.4684 134.6137 134.6605 134.8372 134.9697 135.0012 135.2364 135.3965 135.5117 135.6694 135.7744 135.8558 136.2146 136.4389 136.6944 136.9099 137.1478 137.2972 137.3789 137.6255 137.7583 137.8497 138.0910 138.2519 138.3671 138.5948 138.7682 138.8637 139.0979 139.1625 139.3327 139.3974 139.4343 139.6693 139.7223 139.7737 139.8874 140.0640 140.1024 140.2138 140.2541 140.4014 140.4735 140.7225 140.9400 141.0499 141.2448 141.3622 141.5035 141.6592 141.8307 141.8917 142.0343 142.1307 142.1593 142.3751 142.4551 142.6171 142.7891 142.8636 142.9861 143.0145 143.1980 143.2440 143.2900 143.4427 143.4745 143.6468 143.6968 143.7462 143.7734 143.9642 144.0032 144.1259 144.3819 144.4643 144.6111 144.7187 144.9223 145.0455 145.0600 145.1967 145.2016 145.3259 145.3836 145.5620 145.6067 145.7562 145.8217 145.8649 145.9412 145.9979 146.1047 146.2642 146.4045 146.4680 146.5236 146.5753 146.6561 146.7291 146.7868 146.8542 146.9107 146.9463 147.1069 147.2382 147.2573 147.3367 147.5359 147.6064 147.6609 147.8744 147.9027 148.0823 148.1795 148.2693 148.2777 148.4120 148.5633 148.6007 148.8354 149.0339 149.1199 149.3609 149.5555 149.5923 149.6355 149.8076 150.0153 150.0599 150.6701 150.8135 150.8961 150.9474 151.0656 151.2017 151.2098 151.4083 151.4640 151.5094 151.5251 151.5999 151.7046 151.8901 151.9177 151.9574 152.0389 152.1196 152.3602 152.4271 152.5259 152.5592 152.6655 152.7031 152.7484 152.9295 152.9479 153.1399 153.3364 153.4607 153.5933 153.7440 153.8290 153.9905 154.0606 154.2027 154.3191 154.5517 154.6956 154.7126 154.8065 154.9090 155.0319 155.0733 155.1738 155.3501 155.5203 155.5538 155.6379 155.7213 155.8739 155.9369 156.0427 156.0865 156.1816 156.2788 156.4697 156.5755 156.6095 156.8098 156.9926 157.0889 157.2316 157.3292 157.4597 157.5258 157.6332 157.8310 157.9836 158.1081 158.2785 158.3682 158.5991 158.7760 159.1448 160.2716 160.5796 161.0157 161.4323 161.5810 161.9666 162.1924 162.4234 163.2177 164.2375 165.0837 165.3553 165.4916 165.7537 166.0370 167.6124 167.9621 169.4111 169.6113 171.9321 172.9687 173.1559 175.1287 176.7008 177.1021 177.4846 177.8241 178.0471 178.4064 178.7116 179.4110 180.0966 180.5715 181.3217 181.5303 182.0745 182.4736 182.9308 183.0129 183.2744 183.3918 184.2796 184.6394 184.7364 184.8805 185.2602 185.6345 186.3144 186.8466 187.2785 187.4662 187.7731 188.7670 189.2935 189.7243 190.1174 190.3593 190.4788 191.0128 193.3776 193.6542 194.1339 194.4943 194.8325 195.4812 195.9691 196.4136 196.8815 198.2056 199.1486 200.7802 201.4663 203.3637 203.8956 205.0780 206.0286 206.3985 206.7430 207.9704 212.3523 619.7130 621.3745 623.0735 625.4883 627.4440 627.7259 628.9026 631.9561 633.3229 634.0474 634.7162 635.1847 636.3798 638.7775 639.2533 639.9792 641.6760 642.5478 642.9622 643.8107 643.8127 643.9254 644.0624 644.2770 646.2978 646.4924 646.6290 646.7110 648.7734 649.2805 936.6882 1198.8008 1202.0875 1203.7194 1204.0583 1205.3793 1206.6836 1206.7907 1210.7942 3029.3324</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 H H H C H C H H H O H C O H C H H H C O H C H H H C H H H H C H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="93">0.058518 -0.195617 0.120279 0.143880 0.034009 0.667670 -0.079161 0.133841 0.071162 0.270049 -0.132204 0.115249 0.120548 -0.229759 -0.386109 -0.367071 -0.400066 -0.388026 0.217098 -0.230728 0.109553 0.120686 -0.001211 0.050119 -0.244310 0.080607 0.096398 0.092041 -0.265017 0.093234 0.095110 0.089170 -0.279604 0.152509 0.135038 -0.213540 0.123870 0.100934 0.087439 -0.234278 0.108303 0.074191 0.132302 -0.144541 0.109393 -0.082573 -0.211804 0.073295 0.093793 0.112434 -0.243288 0.116035 0.080478 0.093010 0.239862 0.327356 -0.234999 0.107585 0.021602 0.109011 0.148908 0.085273 -0.221160 0.082542 0.092433 0.087736 -0.345899 0.213455 0.161430 -0.440028 0.257487 -0.268856 0.056017 0.112245 0.105149 0.084149 -0.363613 0.202168 -0.233624 0.092035 0.104749 0.075747 -0.238646 0.104695 0.080543 0.076415 0.059622 -0.261941 0.108834 0.071345 0.097364 0.097042 0.102629</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 H H H C H C H H H O H C O H C H H H C O H C H H H C H H H H C H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="93">-0.269656 -0.138229 -0.216694 -0.047987 -0.209809 -0.248335 0.006788 0.043702 0.024771 -0.102656 0.007011 0.042318 0.034084 0.446125 0.196347 0.205360 0.145937 0.347657 -0.133604 0.000845 0.028699 0.042420 -0.097069 0.023889 0.015276 0.009782 0.019351 0.020981 0.019635 0.018849 0.017013 0.018829 -0.026642 0.035474 -0.097892 0.032407 0.033850 0.028716 0.026184 0.035838 0.030726 0.020627 0.035738 -0.031108 0.022184 -0.101560 0.016871 0.015432 0.021169 0.027128 0.016800 0.028342 0.009331 0.021903 -0.173973 0.211967 0.013220 0.024954 0.012418 0.024272 -0.169811 0.021796 0.012673 0.014799 0.021572 0.022549 0.335714 -0.122966 -0.184889 0.319260 -0.150817 0.009758 0.015045 0.025501 0.012973 -0.213736 0.296390 -0.142271 0.008842 0.014413 0.022545 0.013218 0.003621 0.023177 0.010078 0.013773 0.006916 0.015647 0.026214 0.019677 0.018053 0.022241 0.072042</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 H H H C H C H H H O H C O H C H H H C O H C H H H C H H H H C H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="93">5.9415 6.1956 5.8797 5.8561 5.9660 5.3323 6.0792 0.8662 0.9288 5.7300 6.1322 0.8848 0.8795 8.2298 8.3861 8.3671 8.4001 8.3880 0.7829 6.2307 0.8904 0.8793 6.0012 0.9499 6.2443 0.9194 0.9036 0.9080 6.2650 0.9068 0.9049 0.9108 6.2796 0.8475 5.8650 6.2135 0.8761 0.8991 0.9126 6.2343 0.8917 0.9258 0.8677 6.1445 0.8906 6.0826 6.2118 0.9267 0.9062 0.8876 6.2433 0.8840 0.9195 0.9070 0.7601 18.6726 6.2350 0.8924 0.9784 0.8910 5.8511 0.9147 6.2212 0.9175 0.9076 0.9123 8.3459 0.7865 5.8386 8.4400 0.7425 6.2689 0.9440 0.8878 0.8949 5.9159 8.3636 0.7978 6.2336 0.9080 0.8953 0.9243 6.2386 0.8953 0.9195 0.9236 0.9404 6.2619 0.8912 0.9287 0.9026 0.9030 0.8974</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 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 6.0000 8.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="93">0.0585 -0.1956 0.1203 0.1439 0.0340 0.6677 -0.0792 0.1338 0.0712 0.2700 -0.1322 0.1152 0.1205 -0.2298 -0.3861 -0.3671 -0.4001 -0.3880 0.2171 -0.2307 0.1096 0.1207 -0.0012 0.0501 -0.2443 0.0806 0.0964 0.0920 -0.2650 0.0932 0.0951 0.0892 -0.2796 0.1525 0.1350 -0.2135 0.1239 0.1009 0.0874 -0.2343 0.1083 0.0742 0.1323 -0.1445 0.1094 -0.0826 -0.2118 0.0733 0.0938 0.1124 -0.2433 0.1160 0.0805 0.0930 0.2399 0.3274 -0.2350 0.1076 0.0216 0.1090 0.1489 0.0853 -0.2212 0.0825 0.0924 0.0877 -0.3459 0.2135 0.1614 -0.4400 0.2575 -0.2689 0.0560 0.1122 0.1051 0.0841 -0.3636 0.2022 -0.2336 0.0920 0.1047 0.0757 -0.2386 0.1047 0.0805 0.0764 0.0596 -0.2619 0.1088 0.0713 0.0974 0.0970 0.1026</array>
                     <array dataType="xsd:double" dictRef="o:va" size="93">4.0875 3.3597 4.0173 3.8135 3.9675 3.3627 3.8388 1.0169 1.0687 3.8899 3.8108 1.0236 1.0253 2.3352 2.1343 2.0222 2.0462 2.0811 1.0537 3.9421 1.0051 1.0170 3.8645 1.0189 3.9230 1.0093 1.0064 1.0085 3.9436 1.0074 1.0052 1.0039 3.8271 1.0230 3.6847 3.9434 0.9987 1.0030 1.0058 3.9548 1.0058 1.0034 0.9987 3.7941 1.0307 3.7349 3.9300 0.9995 1.0070 1.0020 3.9222 1.0044 1.0113 1.0006 1.1060 1.4482 3.8957 1.0117 1.0161 1.0102 3.7984 0.9976 3.9767 1.0086 1.0056 1.0113 2.0657 1.0319 3.8014 1.9757 1.0422 3.9162 1.0126 1.0182 1.0189 3.9163 2.0051 1.0243 3.9131 1.0085 1.0122 1.0068 3.9332 1.0179 1.0065 1.0034 0.9808 3.9303 1.0120 1.0017 1.0112 0.9933 1.0424</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="93">4.0875 3.3597 4.0173 3.8135 3.9675 3.3627 3.8388 1.0169 1.0687 3.8899 3.8108 1.0236 1.0253 2.3352 2.1343 2.0222 2.0462 2.0811 1.0537 3.9421 1.0051 1.0170 3.8645 1.0189 3.9230 1.0093 1.0064 1.0085 3.9436 1.0074 1.0052 1.0039 3.8271 1.0230 3.6847 3.9434 0.9987 1.0030 1.0058 3.9548 1.0058 1.0034 0.9987 3.7941 1.0307 3.7349 3.9300 0.9995 1.0070 1.0020 3.9222 1.0044 1.0113 1.0006 1.1060 1.4482 3.8957 1.0117 1.0161 1.0102 3.7984 0.9976 3.9767 1.0086 1.0056 1.0113 2.0657 1.0319 3.8014 1.9757 1.0422 3.9162 1.0126 1.0182 1.0189 3.9163 2.0051 1.0243 3.9131 1.0085 1.0122 1.0068 3.9332 1.0179 1.0065 1.0034 0.9808 3.9303 1.0120 1.0017 1.0112 0.9933 1.0424</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="95">1.0680 0.8970 1.8790 1.1089 1.2773 0.9850 1.8119 0.9611 0.8512 0.9219 0.8493 1.8271 1.0066 0.8308 0.9755 1.0031 0.9358 0.9559 1.4585 0.9904 0.9974 0.8954 0.8184 0.2348 0.1185 0.9480 0.9990 0.9716 0.9503 1.0115 0.9545 0.9508 0.9824 0.9941 0.9840 0.9944 0.9959 0.9824 1.0112 1.3949 0.4322 0.9968 1.0014 0.2934 0.9723 0.9830 0.9921 0.9923 0.9921 0.9688 0.9917 1.8131 0.9674 0.9425 0.9818 0.9992 0.9824 0.9843 1.0095 0.9830 0.2618 0.1812 0.9920 0.9833 0.9918 0.9511 0.9989 0.9846 0.8244 0.9886 0.9841 0.9891 0.9661 0.8308 0.9599 0.9681 0.9887 0.9217 0.9732 0.9921 0.9831 0.9261 0.9652 0.9639 1.0004 0.9815 0.9888 0.9891 0.9879 0.9919 0.9865 0.9894 0.9907 0.9786 0.9976</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="95">0 1 0 5 0 16 1 2 1 9 2 3 2 14 3 4 3 6 3 92 4 5 4 15 5 17 5 19 6 7 6 8 6 32 9 10 9 13 10 11 10 12 10 22 13 54 14 54 15 55 17 18 19 20 19 21 19 43 22 23 22 24 22 28 24 25 24 26 24 27 28 29 28 30 28 31 32 33 32 34 32 55 34 35 34 39 34 55 35 36 35 37 35 38 39 40 39 41 39 42 43 44 43 45 45 46 45 50 46 47 46 48 46 49 50 51 50 52 50 53 55 66 55 69 56 57 56 58 56 59 56 60 60 61 60 62 60 66 62 63 62 64 62 65 66 67 68 69 68 71 68 87 68 91 69 70 71 72 71 73 71 74 75 76 75 78 75 82 75 86 76 77 78 79 78 80 78 81 82 83 82 84 82 85 87 88 87 89 87 90</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.065738199</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1924.667948728225</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-133.87789 134.44856 0.57066 -111.26828 111.69971 0.43143 21.69138 -21.24273 0.44865</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.84444</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.14639</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">-1924.66794873</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.81245513</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.04881799</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">-1923.80384307</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.05165053</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.81245513</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.86410566</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1923.80384307</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1923.80289886</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1923.80289886</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.13166287</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1923.93456173</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.73338700</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
