<?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">6.1.x</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">STABLE</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="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">8s7p6d1f 11s6p2d 5s1p 14s9p3d 11s6p2d 11s6p2d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">6s4p3d1f 5s3p2d 3s1p 5s5p2d 5s3p2d 5s3p2d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="40">Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C H H N O O</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="40">1 2 2 2 2 3 2 3 3 2 4 2 2 3 2 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 3 2 3 2 3 3 5 6 6</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">Au</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">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Au</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">Au</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">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Au</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Au"
                        id="a1"
                        x3="0.021015"
                        y3="-2.148482"
                        z3="0.12173"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.219437"
                        y3="0.02945"
                        z3="1.241347"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.006123"
                        y3="-0.30954"
                        z3="1.15896"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.339088"
                        y3="2.223409"
                        z3="2.167189"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.558117"
                        y3="1.760385"
                        z3="2.565372"/>
                  <atom elementType="H"
                        id="a6"
                        x3="1.636095"
                        y3="1.086374"
                        z3="3.422379"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.241208"
                        y3="0.385807"
                        z3="1.60262"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.968857"
                        y3="-0.306563"
                        z3="2.048654"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.722099"
                        y3="0.822536"
                        z3="0.711945"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.878715"
                        y3="1.504064"
                        z3="2.630945"/>
                  <atom elementType="P"
                        id="a11"
                        x3="-0.098792"
                        y3="-4.179019"
                        z3="-0.996942"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.115128"
                        y3="-4.344157"
                        z3="-2.338942"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.184155"
                        y3="-5.610146"
                        z3="0.086687"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.274645"
                        y3="-0.069469"
                        z3="1.006142"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.718348"
                        y3="-4.465633"
                        z3="-1.769475"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.920549"
                        y3="-3.675204"
                        z3="-2.506673"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.730273"
                        y3="-5.444058"
                        z3="-2.272866"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.504272"
                        y3="-4.441747"
                        z3="-1.000869"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.956154"
                        y3="-3.549593"
                        z3="-3.082182"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.008673"
                        y3="-5.325347"
                        z3="-2.825836"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.131679"
                        y3="-4.249181"
                        z3="-1.930765"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.179792"
                        y3="-5.533129"
                        z3="0.546965"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.122989"
                        y3="-6.543009"
                        z3="-0.493807"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.573053"
                        y3="-5.626692"
                        z3="0.883861"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.486788"
                        y3="2.215358"
                        z3="2.210227"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.751639"
                        y3="2.163953"
                        z3="2.723288"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.691302"
                        y3="1.035262"
                        z3="3.606469"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.204225"
                        y3="3.279221"
                        z3="1.127801"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.866845"
                        y3="4.18444"
                        z3="1.178675"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.139656"
                        y3="3.391647"
                        z3="0.085801"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.001081"
                        y3="5.184892"
                        z3="0.222724"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.599974"
                        y3="4.127318"
                        z3="1.98536"/>
                  <atom elementType="C"
                        id="a33"
                        x3="1.012156"
                        y3="4.379415"
                        z3="-0.881858"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.968505"
                        y3="2.684308"
                        z3="0.012199"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-0.059052"
                        y3="5.262557"
                        z3="-0.795558"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.826113"
                        y3="5.896272"
                        z3="0.263286"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.728793"
                        y3="4.465939"
                        z3="-1.698847"/>
                  <atom elementType="N"
                        id="a38"
                        x3="-0.203409"
                        y3="6.308722"
                        z3="-1.821431"/>
                  <atom elementType="O"
                        id="a39"
                        x3="-1.135588"
                        y3="7.074977"
                        z3="-1.720381"/>
                  <atom elementType="O"
                        id="a40"
                        x3="0.617955"
                        y3="6.344986"
                        z3="-2.710613"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
               </bondArray>
               <formula concise="C15H20AuNO2P">
                  <atomArray count="15 20 1 1 2 1" elementType="C H Au N O P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">454.10631099999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H11NO2.C3H9P.Au/c1-3-4-5-10(2)11-6-8-12(9-7-11)13(14)15;1-4(2)3;/h1,6-9H,2,4-5H2;1-3H3;/rC15H20AuNO2P/c1-12(6-7-13(2)16-20(3,4)5)14-8-10-15(11-9-14)17(18)19/h2,8-11H,1,6-7H2,3-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,5,3,7,10,29,30,31,33,4,28,35,38,39,40;12,13,15,11;1/E:(6,7)(8,9)(14,15);(1,2,3);/CRV:1.2,2.3,3.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1;;/rA:40nAuC2C3C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHNO1O1/rB:;s1s2;;s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;s38;/rC:.021,-2.1485,.1217;1.2194,.0295,1.2413;-.0061,-.3095,1.159;.3391,2.2234,2.1672;1.5581,1.7604,2.5654;1.6361,1.0864,3.4224;-1.2412,.3858,1.6026;-1.9689,-.3066,2.0487;-1.7221,.8225,.7119;-.8787,1.5041,2.6309;-.0988,-4.179,-.9969;1.1151,-4.3442,-2.3389;.1842,-5.6101,.0867;2.2746,-.0695,1.0061;-1.7183,-4.4656,-1.7695;-1.9205,-3.6752,-2.5067;-1.7303,-5.4441,-2.2729;-2.5043,-4.4417,-1.0009;.9562,-3.5496,-3.0822;1.0087,-5.3253,-2.8258;2.1317,-4.2492,-1.9308;1.1798,-5.5331,.547;.123,-6.543,-.4938;-.5731,-5.6267,.8839;2.4868,2.2154,2.2102;-1.7516,2.164,2.7233;-.6913,1.0353,3.6065;.2042,3.2792,1.1278;-.8668,4.1844,1.1787;1.1397,3.3916,.0858;-1.0011,5.1849,.2227;-1.6,4.1273,1.9854;1.0122,4.3794,-.8819;1.9685,2.6843,.0122;-.0591,5.2626,-.7956;-1.8261,5.8963,.2633;1.7288,4.4659,-1.6988;-.2034,6.3087,-1.8214;-1.1356,7.075,-1.7204;.618,6.345,-2.7106;/R:/0/N:5,2,12,13,15,10,7,29,30,31,33,4,3,28,35,1,38,39,40,11/E:(3,4,5)(8,9)(10,11)(18,19)/CRV:1.3,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.4</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-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</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">0.167000</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>
                     <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">0.833000</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">0.300000</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">1242</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">TSEG14</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">166</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">622</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1732.3523905635 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">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">50</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">24</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    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</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">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</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">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</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">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</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">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCF                 CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Start iteration     SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Startup grad/error  SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Hessian update      SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Autom. constraints  SOSCFAutoConstrain</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>
                  </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">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 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-09 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-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</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-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</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">0.167000</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>
                     <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">0.833000</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">0.300000</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">1242</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">TSEG14</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">166</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">622</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1743.6309877799 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">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">24</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    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</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">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</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">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</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">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</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">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCF                 CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Start iteration     SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Startup grad/error  SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Hessian update      SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Autom. constraints  SOSCFAutoConstrain</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>
                  </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">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 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-09 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-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="7">optts freq wb97x-d3bj def2-tzvp(-f) def2/J tightopt verytightscf</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8 end</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%maxcore 8000</scalar>
                     </module>
                     <module cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="5">%basis NewGTO Au "def2-TZVP" end</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="5">newecp Au "def2-ECP" end end</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">%geom calc_hess true</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">trust 0.2 end</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">%cpcm smd true</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">smdsolvent "dichloromethane"</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">end</array>
                     </module>
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="Au"
                                 id="a1"
                                 x3="0.02101548"
                                 y3="-2.14848208"
                                 z3="0.12173042">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">79</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.21943733"
                                 y3="0.02945043"
                                 z3="1.24134721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.00612333"
                                 y3="-0.3095396"
                                 z3="1.1589602">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.33908796"
                                 y3="2.22340906"
                                 z3="2.16718935">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.55811696"
                                 y3="1.76038514"
                                 z3="2.56537167">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="1.6360952"
                                 y3="1.08637403"
                                 z3="3.42237911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.24120839"
                                 y3="0.38580688"
                                 z3="1.60262014">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.96885655"
                                 y3="-0.30656346"
                                 z3="2.04865438">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.72209864"
                                 y3="0.822536"
                                 z3="0.71194543">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.87871463"
                                 y3="1.50406376"
                                 z3="2.63094546">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a11"
                                 x3="-0.09879185"
                                 y3="-4.17901945"
                                 z3="-0.99694172">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.115128"
                                 y3="-4.34415707"
                                 z3="-2.33894162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.1841553"
                                 y3="-5.61014607"
                                 z3="0.08668719">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.27464478"
                                 y3="-0.0694692"
                                 z3="1.0061421">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.71834759"
                                 y3="-4.46563253"
                                 z3="-1.76947454">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.92054913"
                                 y3="-3.67520352"
                                 z3="-2.5066728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.73027296"
                                 y3="-5.44405813"
                                 z3="-2.27286648">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.50427201"
                                 y3="-4.44174672"
                                 z3="-1.00086886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.95615407"
                                 y3="-3.5495929"
                                 z3="-3.08218221">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.00867256"
                                 y3="-5.3253469"
                                 z3="-2.82583574">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.13167932"
                                 y3="-4.24918067"
                                 z3="-1.93076477">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.17979211"
                                 y3="-5.53312895"
                                 z3="0.5469652">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.12298943"
                                 y3="-6.54300905"
                                 z3="-0.49380728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.57305314"
                                 y3="-5.6266916"
                                 z3="0.88386118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.48678799"
                                 y3="2.21535811"
                                 z3="2.21022652">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.75163907"
                                 y3="2.16395344"
                                 z3="2.72328831">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.69130245"
                                 y3="1.0352621"
                                 z3="3.60646857">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.20422487"
                                 y3="3.27922144"
                                 z3="1.12780059">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.86684497"
                                 y3="4.18443973"
                                 z3="1.17867472">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.13965605"
                                 y3="3.39164723"
                                 z3="0.08580115">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.00108055"
                                 y3="5.18489208"
                                 z3="0.22272438">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.59997376"
                                 y3="4.12731751"
                                 z3="1.98536032">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.0121561"
                                 y3="4.37941549"
                                 z3="-0.8818583">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.96850518"
                                 y3="2.68430781"
                                 z3="0.0121994">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.0590518"
                                 y3="5.26255688"
                                 z3="-0.79555803">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.82611336"
                                 y3="5.89627216"
                                 z3="0.26328649">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.72879252"
                                 y3="4.46593854"
                                 z3="-1.69884679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a38"
                                 x3="-0.20340946"
                                 y3="6.30872231"
                                 z3="-1.82143146">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a39"
                                 x3="-1.13558807"
                                 y3="7.07497715"
                                 z3="-1.72038093">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.61795485"
                                 y3="6.34498594"
                                 z3="-2.71061287">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                        </bondArray>
                        <formula concise="C15H20AuNO2P">
                           <atomArray count="15 20 1 1 2 1" elementType="C H Au N O P"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">454.10631099999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C12H11NO2.C3H9P.Au/c1-3-4-5-10(2)11-6-8-12(9-7-11)13(14)15;1-4(2)3;/h1,6-9H,2,4-5H2;1-3H3;/rC15H20AuNO2P/c1-12(6-7-13(2)16-20(3,4)5)14-8-10-15(11-9-14)17(18)19/h2,8-11H,1,6-7H2,3-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,5,3,7,10,29,30,31,33,4,28,35,38,39,40;12,13,15,11;1/E:(6,7)(8,9)(14,15);(1,2,3);/CRV:1.2,2.3,3.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1;;/rA:40nAuC2C3C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHNO1O1/rB:;s1s2;;s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;s38;/rC:.021,-2.1485,.1217;1.2194,.0295,1.2413;-.0061,-.3095,1.159;.3391,2.2234,2.1672;1.5581,1.7604,2.5654;1.6361,1.0864,3.4224;-1.2412,.3858,1.6026;-1.9689,-.3066,2.0487;-1.7221,.8225,.7119;-.8787,1.5041,2.6309;-.0988,-4.179,-.9969;1.1151,-4.3442,-2.3389;.1842,-5.6101,.0867;2.2746,-.0695,1.0061;-1.7183,-4.4656,-1.7695;-1.9205,-3.6752,-2.5067;-1.7303,-5.4441,-2.2729;-2.5043,-4.4417,-1.0009;.9562,-3.5496,-3.0822;1.0087,-5.3253,-2.8258;2.1317,-4.2492,-1.9308;1.1798,-5.5331,.547;.123,-6.543,-.4938;-.5731,-5.6267,.8839;2.4868,2.2154,2.2102;-1.7516,2.164,2.7233;-.6913,1.0353,3.6065;.2042,3.2792,1.1278;-.8668,4.1844,1.1787;1.1397,3.3916,.0858;-1.0011,5.1849,.2227;-1.6,4.1273,1.9854;1.0122,4.3794,-.8819;1.9685,2.6843,.0122;-.0591,5.2626,-.7956;-1.8261,5.8963,.2633;1.7288,4.4659,-1.6988;-.2034,6.3087,-1.8214;-1.1356,7.075,-1.7204;.618,6.345,-2.7106;/R:/0/N:5,2,12,13,15,10,7,29,30,31,33,4,3,28,35,1,38,39,40,11/E:(3,4,5)(8,9)(10,11)(18,19)/CRV:1.3,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.4</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                  </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="Au"
                              id="a1"
                              x3="0.011316"
                              y3="-2.130931"
                              z3="0.116208"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.199239"
                              y3="0.063491"
                              z3="1.252368"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.010337"
                              y3="-0.300663"
                              z3="1.15983"/>
                        <atom elementType="C"
                              id="a4"
                              x3="0.336099"
                              y3="2.20245"
                              z3="2.168869"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.550055"
                              y3="1.742454"
                              z3="2.568585"/>
                        <atom elementType="H"
                              id="a6"
                              x3="1.624407"
                              y3="1.082789"
                              z3="3.425526"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.246743"
                              y3="0.381889"
                              z3="1.609858"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.961456"
                              y3="-0.310707"
                              z3="2.055331"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.725994"
                              y3="0.822406"
                              z3="0.731092"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-0.880236"
                              y3="1.495528"
                              z3="2.64314"/>
                        <atom elementType="P"
                              id="a11"
                              x3="-0.096466"
                              y3="-4.133986"
                              z3="-0.994341"/>
                        <atom elementType="C"
                              id="a12"
                              x3="1.109123"
                              y3="-4.292011"
                              z3="-2.333531"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.192298"
                              y3="-5.561369"
                              z3="0.078808"/>
                        <atom elementType="H"
                              id="a14"
                              x3="2.240428"
                              y3="-0.035093"
                              z3="1.002352"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-1.707437"
                              y3="-4.428086"
                              z3="-1.762314"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-1.911509"
                              y3="-3.641416"
                              z3="-2.491128"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-1.711362"
                              y3="-5.39903"
                              z3="-2.263468"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.48473"
                              y3="-4.410483"
                              z3="-0.996003"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.945354"
                              y3="-3.50105"
                              z3="-3.067754"/>
                        <atom elementType="H"
                              id="a20"
                              x3="1.002516"
                              y3="-5.26635"
                              z3="-2.81668"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.118063"
                              y3="-4.195296"
                              z3="-1.928217"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.181645"
                              y3="-5.480888"
                              z3="0.533078"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.13211"
                              y3="-6.484403"
                              z3="-0.502837"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-0.55947"
                              y3="-5.579283"
                              z3="0.870263"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.469874"
                              y3="2.189999"
                              z3="2.208728"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-1.742612"
                              y3="2.155072"
                              z3="2.736288"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.686053"
                              y3="1.025518"
                              z3="3.607288"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.202861"
                              y3="3.249083"
                              z3="1.124397"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.858642"
                              y3="4.1554"
                              z3="1.175143"/>
                        <atom elementType="C"
                              id="a30"
                              x3="1.132538"
                              y3="3.345624"
                              z3="0.084386"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.989566"
                              y3="5.147313"
                              z3="0.216114"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-1.582273"
                              y3="4.107515"
                              z3="1.979037"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.007559"
                              y3="4.322967"
                              z3="-0.887457"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.950532"
                              y3="2.638769"
                              z3="0.01667"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-0.054366"
                              y3="5.209289"
                              z3="-0.80199"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.804551"
                              y3="5.857125"
                              z3="0.256612"/>
                        <atom elementType="H"
                              id="a37"
                              x3="1.717628"
                              y3="4.395344"
                              z3="-1.699992"/>
                        <atom elementType="N"
                              id="a38"
                              x3="-0.197102"
                              y3="6.249501"
                              z3="-1.836712"/>
                        <atom elementType="O"
                              id="a39"
                              x3="-1.121365"
                              y3="7.033508"
                              z3="-1.732835"/>
                        <atom elementType="O"
                              id="a40"
                              x3="0.616381"
                              y3="6.268337"
                              z3="-2.741129"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a28" order="S"/>
                        <bond atomRefs2="a4 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a10 a27" order="S"/>
                        <bond atomRefs2="a10 a26" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a22" order="S"/>
                        <bond atomRefs2="a13 a24" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                     </bondArray>
                     <formula concise="C15H20AuNO2P">
                        <atomArray count="15 20 1 1 2 1" elementType="C H Au N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">454.10631099999983</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C12H11NO2.C3H9P.Au/c1-3-4-5-10(2)11-6-8-12(9-7-11)13(14)15;1-4(2)3;/h1,6-9H,2,4-5H2;1-3H3;/rC15H20AuNO2P/c1-12(6-7-13(2)16-20(3,4)5)14-8-10-15(11-9-14)17(18)19/h2,8-11H,1,6-7H2,3-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,5,3,7,10,29,30,31,33,4,28,35,38,39,40;12,13,15,11;1/E:(6,7)(8,9)(14,15);(1,2,3);/CRV:1.2,2.3,3.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1;;/rA:40nAuC2C3C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHNO1O1/rB:;s1s2;;s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;s38;/rC:.0113,-2.1309,.1162;1.1992,.0635,1.2524;-.0103,-.3007,1.1598;.3361,2.2024,2.1689;1.5501,1.7425,2.5686;1.6244,1.0828,3.4255;-1.2467,.3819,1.6099;-1.9615,-.3107,2.0553;-1.726,.8224,.7311;-.8802,1.4955,2.6431;-.0965,-4.134,-.9943;1.1091,-4.292,-2.3335;.1923,-5.5614,.0788;2.2404,-.0351,1.0024;-1.7074,-4.4281,-1.7623;-1.9115,-3.6414,-2.4911;-1.7114,-5.399,-2.2635;-2.4847,-4.4105,-.996;.9454,-3.5011,-3.0678;1.0025,-5.2664,-2.8167;2.1181,-4.1953,-1.9282;1.1816,-5.4809,.5331;.1321,-6.4844,-.5028;-.5595,-5.5793,.8703;2.4699,2.19,2.2087;-1.7426,2.1551,2.7363;-.6861,1.0255,3.6073;.2029,3.2491,1.1244;-.8586,4.1554,1.1751;1.1325,3.3456,.0844;-.9896,5.1473,.2161;-1.5823,4.1075,1.979;1.0076,4.323,-.8875;1.9505,2.6388,.0167;-.0544,5.2093,-.802;-1.8046,5.8571,.2566;1.7176,4.3953,-1.7;-.1971,6.2495,-1.8367;-1.1214,7.0335,-1.7328;.6164,6.2683,-2.7411;/R:/0/N:5,2,12,13,15,10,7,29,30,31,33,4,3,28,35,1,38,39,40,11/E:(3,4,5)(8,9)(10,11)(18,19)/CRV:1.3,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Au"
                              id="a1"
                              x3="0.017015"
                              y3="-2.126146"
                              z3="0.112112"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.209307"
                              y3="0.07048"
                              z3="1.247908"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.001362"
                              y3="-0.297045"
                              z3="1.157427"/>
                        <atom elementType="C"
                              id="a4"
                              x3="0.342325"
                              y3="2.202075"
                              z3="2.173803"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.556894"
                              y3="1.754357"
                              z3="2.582817"/>
                        <atom elementType="H"
                              id="a6"
                              x3="1.631269"
                              y3="1.092901"
                              z3="3.437997"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.23758"
                              y3="0.377185"
                              z3="1.614219"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.944415"
                              y3="-0.321499"
                              z3="2.062031"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.722675"
                              y3="0.817699"
                              z3="0.739095"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-0.871874"
                              y3="1.489909"
                              z3="2.647938"/>
                        <atom elementType="P"
                              id="a11"
                              x3="-0.103142"
                              y3="-4.127174"
                              z3="-0.996032"/>
                        <atom elementType="C"
                              id="a12"
                              x3="1.092538"
                              y3="-4.288708"
                              z3="-2.343079"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.188651"
                              y3="-5.555048"
                              z3="0.07503"/>
                        <atom elementType="H"
                              id="a14"
                              x3="2.249858"
                              y3="-0.0189"
                              z3="0.992763"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-1.719296"
                              y3="-4.418822"
                              z3="-1.753285"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-1.927355"
                              y3="-3.631763"
                              z3="-2.480149"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-1.72672"
                              y3="-5.389471"
                              z3="-2.254421"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.491208"
                              y3="-4.401031"
                              z3="-0.981884"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.926152"
                              y3="-3.496968"
                              z3="-3.075513"/>
                        <atom elementType="H"
                              id="a20"
                              x3="0.979231"
                              y3="-5.262384"
                              z3="-2.825445"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.104065"
                              y3="-4.195137"
                              z3="-1.944255"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.181002"
                              y3="-5.477402"
                              z3="0.522546"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.121439"
                              y3="-6.47736"
                              z3="-0.506512"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-0.557978"
                              y3="-5.570389"
                              z3="0.87106"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.475554"
                              y3="2.20577"
                              z3="2.225732"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-1.734906"
                              y3="2.147674"
                              z3="2.743355"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.673781"
                              y3="1.018882"
                              z3="3.610471"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.206961"
                              y3="3.245534"
                              z3="1.126033"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.873157"
                              y3="4.130243"
                              z3="1.155645"/>
                        <atom elementType="C"
                              id="a30"
                              x3="1.153787"
                              y3="3.360499"
                              z3="0.103431"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-1.009295"
                              y3="5.11483"
                              z3="0.189885"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-1.608633"
                              y3="4.071405"
                              z3="1.947513"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.03102"
                              y3="4.338425"
                              z3="-0.867948"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.985064"
                              y3="2.668482"
                              z3="0.049802"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-0.053396"
                              y3="5.19912"
                              z3="-0.806868"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.839601"
                              y3="5.807003"
                              z3="0.214169"/>
                        <atom elementType="H"
                              id="a37"
                              x3="1.755432"
                              y3="4.424471"
                              z3="-1.666082"/>
                        <atom elementType="N"
                              id="a38"
                              x3="-0.198001"
                              y3="6.235907"
                              z3="-1.844855"/>
                        <atom elementType="O"
                              id="a39"
                              x3="-1.195548"
                              y3="6.932003"
                              z3="-1.819996"/>
                        <atom elementType="O"
                              id="a40"
                              x3="0.68739"
                              y3="6.340719"
                              z3="-2.672871"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a28" order="S"/>
                        <bond atomRefs2="a4 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a10 a27" order="S"/>
                        <bond atomRefs2="a10 a26" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a22" order="S"/>
                        <bond atomRefs2="a13 a24" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                     </bondArray>
                     <formula concise="C15H20AuNO2P">
                        <atomArray count="15 20 1 1 2 1" elementType="C H Au N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">454.10631099999983</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C12H11NO2.C3H9P.Au/c1-3-4-5-10(2)11-6-8-12(9-7-11)13(14)15;1-4(2)3;/h1,6-9H,2,4-5H2;1-3H3;/rC15H20AuNO2P/c1-12(6-7-13(2)16-20(3,4)5)14-8-10-15(11-9-14)17(18)19/h2,8-11H,1,6-7H2,3-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,5,3,7,10,29,30,31,33,4,28,35,38,39,40;12,13,15,11;1/E:(6,7)(8,9)(14,15);(1,2,3);/CRV:1.2,2.3,3.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1;;/rA:40nAuC2C3C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHNO1O1/rB:;s1s2;;s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;s38;/rC:.017,-2.1261,.1121;1.2093,.0705,1.2479;.0014,-.297,1.1574;.3423,2.2021,2.1738;1.5569,1.7544,2.5828;1.6313,1.0929,3.438;-1.2376,.3772,1.6142;-1.9444,-.3215,2.062;-1.7227,.8177,.7391;-.8719,1.4899,2.6479;-.1031,-4.1272,-.996;1.0925,-4.2887,-2.3431;.1887,-5.555,.075;2.2499,-.0189,.9928;-1.7193,-4.4188,-1.7533;-1.9274,-3.6318,-2.4801;-1.7267,-5.3895,-2.2544;-2.4912,-4.401,-.9819;.9262,-3.497,-3.0755;.9792,-5.2624,-2.8254;2.1041,-4.1951,-1.9443;1.181,-5.4774,.5225;.1214,-6.4774,-.5065;-.558,-5.5704,.8711;2.4756,2.2058,2.2257;-1.7349,2.1477,2.7434;-.6738,1.0189,3.6105;.207,3.2455,1.126;-.8732,4.1302,1.1556;1.1538,3.3605,.1034;-1.0093,5.1148,.1899;-1.6086,4.0714,1.9475;1.031,4.3384,-.8679;1.9851,2.6685,.0498;-.0534,5.1991,-.8069;-1.8396,5.807,.2142;1.7554,4.4245,-1.6661;-.198,6.2359,-1.8449;-1.1955,6.932,-1.82;.6874,6.3407,-2.6729;/R:/0/N:5,2,12,13,15,10,7,29,30,31,33,4,3,28,35,1,38,39,40,11/E:(3,4,5)(8,9)(10,11)(18,19)/CRV:1.3,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Au"
                              id="a1"
                              x3="0.011618"
                              y3="-2.123186"
                              z3="0.113242"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.197345"
                              y3="0.070989"
                              z3="1.251512"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.011288"
                              y3="-0.294983"
                              z3="1.160093"/>
                        <atom elementType="C"
                              id="a4"
                              x3="0.335878"
                              y3="2.200842"
                              z3="2.175851"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.549992"
                              y3="1.753136"
                              z3="2.585763"/>
                        <atom elementType="H"
                              id="a6"
                              x3="1.6243"
                              y3="1.091903"
                              z3="3.441301"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.249192"
                              y3="0.379212"
                              z3="1.620467"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.953734"
                              y3="-0.320105"
                              z3="2.071246"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.737805"
                              y3="0.818631"
                              z3="0.74661"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-0.880283"
                              y3="1.493327"
                              z3="2.652169"/>
                        <atom elementType="P"
                              id="a11"
                              x3="-0.097044"
                              y3="-4.124644"
                              z3="-0.99765"/>
                        <atom elementType="C"
                              id="a12"
                              x3="1.105189"
                              y3="-4.281406"
                              z3="-2.339654"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.194567"
                              y3="-5.552832"
                              z3="0.073271"/>
                        <atom elementType="H"
                              id="a14"
                              x3="2.23669"
                              y3="-0.01492"
                              z3="0.989705"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-1.708955"
                              y3="-4.42075"
                              z3="-1.76245"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-1.917438"
                              y3="-3.632404"
                              z3="-2.48796"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-1.710619"
                              y3="-5.390128"
                              z3="-2.266294"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.483866"
                              y3="-4.40806"
                              z3="-0.993811"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.940509"
                              y3="-3.48846"
                              z3="-3.071329"/>
                        <atom elementType="H"
                              id="a20"
                              x3="0.99549"
                              y3="-5.254397"
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                              x3="2.115004"
                              y3="-4.186886"
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                              y3="-5.474346"
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                              x3="0.129202"
                              y3="-6.474922"
                              z3="-0.509036"/>
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                              id="a24"
                              x3="-0.5532"
                              y3="-5.56956"
                              z3="0.868325"/>
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                              id="a25"
                              x3="2.468762"
                              y3="2.202857"
                              z3="2.22622"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-1.740616"
                              y3="2.155115"
                              z3="2.746811"/>
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                              id="a27"
                              x3="-0.682903"
                              y3="1.023166"
                              z3="3.615415"/>
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                              x3="0.20243"
                              y3="3.242491"
                              z3="1.125978"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.860194"
                              y3="4.147548"
                              z3="1.170572"/>
                        <atom elementType="C"
                              id="a30"
                              x3="1.134224"
                              y3="3.335473"
                              z3="0.087667"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.990103"
                              y3="5.135024"
                              z3="0.206833"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-1.585109"
                              y3="4.102529"
                              z3="1.973339"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.011247"
                              y3="4.309235"
                              z3="-0.887994"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.953212"
                              y3="2.629463"
                              z3="0.02534"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-0.052072"
                              y3="5.194323"
                              z3="-0.808762"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.805914"
                              y3="5.843963"
                              z3="0.242723"/>
                        <atom elementType="H"
                              id="a37"
                              x3="1.723393"
                              y3="4.378305"
                              z3="-1.69888"/>
                        <atom elementType="N"
                              id="a38"
                              x3="-0.192766"
                              y3="6.231241"
                              z3="-1.847039"/>
                        <atom elementType="O"
                              id="a39"
                              x3="-1.12993"
                              y3="7.002189"
                              z3="-1.759229"/>
                        <atom elementType="O"
                              id="a40"
                              x3="0.635387"
                              y3="6.261354"
                              z3="-2.738065"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a28" order="S"/>
                        <bond atomRefs2="a4 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a10 a27" order="S"/>
                        <bond atomRefs2="a10 a26" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a22" order="S"/>
                        <bond atomRefs2="a13 a24" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                     </bondArray>
                     <formula concise="C15H20AuNO2P">
                        <atomArray count="15 20 1 1 2 1" elementType="C H Au N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">454.10631099999983</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C12H11NO2.C3H9P.Au/c1-3-4-5-10(2)11-6-8-12(9-7-11)13(14)15;1-4(2)3;/h1,6-9H,2,4-5H2;1-3H3;/rC15H20AuNO2P/c1-12(6-7-13(2)16-20(3,4)5)14-8-10-15(11-9-14)17(18)19/h2,8-11H,1,6-7H2,3-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,5,3,7,10,29,30,31,33,4,28,35,38,39,40;12,13,15,11;1/E:(6,7)(8,9)(14,15);(1,2,3);/CRV:1.2,2.3,3.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1;;/rA:40nAuC2C3C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHNO1O1/rB:;s1s2;;s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;s38;/rC:.0116,-2.1232,.1132;1.1973,.071,1.2515;-.0113,-.295,1.1601;.3359,2.2008,2.1759;1.55,1.7531,2.5858;1.6243,1.0919,3.4413;-1.2492,.3792,1.6205;-1.9537,-.3201,2.0712;-1.7378,.8186,.7466;-.8803,1.4933,2.6522;-.097,-4.1246,-.9977;1.1052,-4.2814,-2.3397;.1946,-5.5528,.0733;2.2367,-.0149,.9897;-1.709,-4.4207,-1.7625;-1.9174,-3.6324,-2.488;-1.7106,-5.3901,-2.2663;-2.4839,-4.4081,-.9938;.9405,-3.4885,-3.0713;.9955,-5.2544,-2.8245;2.115,-4.1869,-1.9364;1.1863,-5.4743,.5222;.1292,-6.4749,-.509;-.5532,-5.5696,.8683;2.4688,2.2029,2.2262;-1.7406,2.1551,2.7468;-.6829,1.0232,3.6154;.2024,3.2425,1.126;-.8602,4.1475,1.1706;1.1342,3.3355,.0877;-.9901,5.135,.2068;-1.5851,4.1025,1.9733;1.0112,4.3092,-.888;1.9532,2.6295,.0253;-.0521,5.1943,-.8088;-1.8059,5.844,.2427;1.7234,4.3783,-1.6989;-.1928,6.2312,-1.847;-1.1299,7.0022,-1.7592;.6354,6.2614,-2.7381;/R:/0/N:5,2,12,13,15,10,7,29,30,31,33,4,3,28,35,1,38,39,40,11/E:(3,4,5)(8,9)(10,11)(18,19)/CRV:1.3,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Au"
                              id="a1"
                              x3="0.010688"
                              y3="-2.121047"
                              z3="0.116514"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.195258"
                              y3="0.073314"
                              z3="1.256245"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.012935"
                              y3="-0.294538"
                              z3="1.166379"/>
                        <atom elementType="C"
                              id="a4"
                              x3="0.334165"
                              y3="2.20109"
                              z3="2.179798"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.548341"
                              y3="1.755075"
                              z3="2.591175"/>
                        <atom elementType="H"
                              id="a6"
                              x3="1.62285"
                              y3="1.094619"
                              z3="3.447299"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.251083"
                              y3="0.378014"
                              z3="1.628456"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.953061"
                              y3="-0.322208"
                              z3="2.08188"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.742823"
                              y3="0.814776"
                              z3="0.755026"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-0.882194"
                              y3="1.494616"
                              z3="2.657365"/>
                        <atom elementType="P"
                              id="a11"
                              x3="-0.095909"
                              y3="-4.119885"
                              z3="-0.999324"/>
                        <atom elementType="C"
                              id="a12"
                              x3="1.107433"
                              y3="-4.272783"
                              z3="-2.340799"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.195963"
                              y3="-5.550307"
                              z3="0.068555"/>
                        <atom elementType="H"
                              id="a14"
                              x3="2.234463"
                              y3="-0.010502"
                              z3="0.993344"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-1.707117"
                              y3="-4.41551"
                              z3="-1.765825"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-1.916681"
                              y3="-3.624932"
                              z3="-2.488586"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-1.70702"
                              y3="-5.383081"
                              z3="-2.273148"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.482311"
                              y3="-4.406916"
                              z3="-0.997408"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.943021"
                              y3="-3.478121"
                              z3="-3.07067"/>
                        <atom elementType="H"
                              id="a20"
                              x3="0.998486"
                              y3="-5.244619"
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                        <atom elementType="H"
                              id="a21"
                              x3="2.116912"
                              y3="-4.178901"
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                              id="a22"
                              x3="1.188378"
                              y3="-5.473278"
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                        <atom elementType="H"
                              id="a23"
                              x3="0.129298"
                              y3="-6.471302"
                              z3="-0.515342"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-0.55077"
                              y3="-5.568057"
                              z3="0.864557"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.466886"
                              y3="2.204645"
                              z3="2.230811"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-1.742296"
                              y3="2.156994"
                              z3="2.75043"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.684995"
                              y3="1.026927"
                              z3="3.621866"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.201302"
                              y3="3.240254"
                              z3="1.127391"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.857106"
                              y3="4.150121"
                              z3="1.172938"/>
                        <atom elementType="C"
                              id="a30"
                              x3="1.129828"
                              y3="3.325599"
                              z3="0.085585"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.985796"
                              y3="5.135152"
                              z3="0.20652"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-1.579386"
                              y3="4.110709"
                              z3="1.978416"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.007525"
                              y3="4.296388"
                              z3="-0.893114"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.945437"
                              y3="2.615714"
                              z3="0.023013"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-0.051433"
                              y3="5.186593"
                              z3="-0.812945"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.79804"
                              y3="5.848129"
                              z3="0.243023"/>
                        <atom elementType="H"
                              id="a37"
                              x3="1.716849"
                              y3="4.359274"
                              z3="-1.70695"/>
                        <atom elementType="N"
                              id="a38"
                              x3="-0.19181"
                              y3="6.220012"
                              z3="-1.854797"/>
                        <atom elementType="O"
                              id="a39"
                              x3="-1.115956"
                              y3="7.00537"
                              z3="-1.757673"/>
                        <atom elementType="O"
                              id="a40"
                              x3="0.623393"
                              y3="6.232927"
                              z3="-2.758056"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a28" order="S"/>
                        <bond atomRefs2="a4 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a10 a27" order="S"/>
                        <bond atomRefs2="a10 a26" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a22" order="S"/>
                        <bond atomRefs2="a13 a24" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                     </bondArray>
                     <formula concise="C15H20AuNO2P">
                        <atomArray count="15 20 1 1 2 1" elementType="C H Au N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">454.10631099999983</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C12H11NO2.C3H9P.Au/c1-3-4-5-10(2)11-6-8-12(9-7-11)13(14)15;1-4(2)3;/h1,6-9H,2,4-5H2;1-3H3;/rC15H20AuNO2P/c1-12(6-7-13(2)16-20(3,4)5)14-8-10-15(11-9-14)17(18)19/h2,8-11H,1,6-7H2,3-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,5,3,7,10,29,30,31,33,4,28,35,38,39,40;12,13,15,11;1/E:(6,7)(8,9)(14,15);(1,2,3);/CRV:1.2,2.3,3.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1;;/rA:40nAuC2C3C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHNO1O1/rB:;s1s2;;s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;s38;/rC:.0107,-2.121,.1165;1.1953,.0733,1.2562;-.0129,-.2945,1.1664;.3342,2.2011,2.1798;1.5483,1.7551,2.5912;1.6228,1.0946,3.4473;-1.2511,.378,1.6285;-1.9531,-.3222,2.0819;-1.7428,.8148,.755;-.8822,1.4946,2.6574;-.0959,-4.1199,-.9993;1.1074,-4.2728,-2.3408;.196,-5.5503,.0686;2.2345,-.0105,.9933;-1.7071,-4.4155,-1.7658;-1.9167,-3.6249,-2.4886;-1.707,-5.3831,-2.2731;-2.4823,-4.4069,-.9974;.943,-3.4781,-3.0707;.9985,-5.2446,-2.8281;2.1169,-4.1789,-1.9366;1.1884,-5.4733,.5163;.1293,-6.4713,-.5153;-.5508,-5.5681,.8646;2.4669,2.2046,2.2308;-1.7423,2.157,2.7504;-.685,1.0269,3.6219;.2013,3.2403,1.1274;-.8571,4.1501,1.1729;1.1298,3.3256,.0856;-.9858,5.1352,.2065;-1.5794,4.1107,1.9784;1.0075,4.2964,-.8931;1.9454,2.6157,.023;-.0514,5.1866,-.8129;-1.798,5.8481,.243;1.7168,4.3593,-1.7069;-.1918,6.22,-1.8548;-1.116,7.0054,-1.7577;.6234,6.2329,-2.7581;/R:/0/N:5,2,12,13,15,10,7,29,30,31,33,4,3,28,35,1,38,39,40,11/E:(3,4,5)(8,9)(10,11)(18,19)/CRV:1.3,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Au"
                              id="a1"
                              x3="0.011437"
                              y3="-2.120246"
                              z3="0.119612"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.195254"
                              y3="0.074203"
                              z3="1.260283"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.012589"
                              y3="-0.295066"
                              z3="1.17176"/>
                        <atom elementType="C"
                              id="a4"
                              x3="0.33348"
                              y3="2.201542"
                              z3="2.181883"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.547846"
                              y3="1.757288"
                              z3="2.594448"/>
                        <atom elementType="H"
                              id="a6"
                              x3="1.622674"
                              y3="1.097906"
                              z3="3.451378"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.251115"
                              y3="0.376465"
                              z3="1.634382"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.951264"
                              y3="-0.324172"
                              z3="2.090012"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.744878"
                              y3="0.810729"
                              z3="0.760855"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-0.882675"
                              y3="1.495533"
                              z3="2.660756"/>
                        <atom elementType="P"
                              id="a11"
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                              y3="-4.117093"
                              z3="-0.999864"/>
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                              id="a12"
                              x3="1.107931"
                              y3="-4.267439"
                              z3="-2.341643"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.196223"
                              y3="-5.54982"
                              z3="0.064984"/>
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                              id="a14"
                              x3="2.23445"
                              y3="-0.008453"
                              z3="0.996999"/>
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                              id="a15"
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                              z3="-1.767001"/>
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                              id="a16"
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                              y3="-3.617858"
                              z3="-2.487011"/>
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                              id="a17"
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                              id="a18"
                              x3="-2.481661"
                              y3="-4.405169"
                              z3="-0.998343"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.943624"
                              y3="-3.471285"
                              z3="-3.069915"/>
                        <atom elementType="H"
                              id="a20"
                              x3="0.998897"
                              y3="-5.238274"
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                        <atom elementType="H"
                              id="a21"
                              x3="2.117412"
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                        <atom elementType="H"
                              id="a22"
                              x3="1.18934"
                              y3="-5.474718"
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                        <atom elementType="H"
                              id="a23"
                              x3="0.127786"
                              y3="-6.469642"
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                        <atom elementType="H"
                              id="a24"
                              x3="-0.549438"
                              y3="-5.568288"
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                        <atom elementType="H"
                              id="a25"
                              x3="2.466138"
                              y3="2.206852"
                              z3="2.233404"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-1.742935"
                              y3="2.157948"
                              z3="2.752263"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.685405"
                              y3="1.030184"
                              z3="3.626376"/>
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                              id="a28"
                              x3="0.200418"
                              y3="3.23854"
                              z3="1.127358"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.856945"
                              y3="4.149638"
                              z3="1.172081"/>
                        <atom elementType="C"
                              id="a30"
                              x3="1.127944"
                              y3="3.320472"
                              z3="0.084402"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.985195"
                              y3="5.133005"
                              z3="0.203909"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-1.578542"
                              y3="4.112583"
                              z3="1.978302"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.006075"
                              y3="4.289596"
                              z3="-0.896009"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.942387"
                              y3="2.609196"
                              z3="0.022476"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-0.051531"
                              y3="5.181436"
                              z3="-0.816358"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.796428"
                              y3="5.847183"
                              z3="0.239724"/>
                        <atom elementType="H"
                              id="a37"
                              x3="1.714686"
                              y3="4.349955"
                              z3="-1.710678"/>
                        <atom elementType="N"
                              id="a38"
                              x3="-0.190846"
                              y3="6.213911"
                              z3="-1.859241"/>
                        <atom elementType="O"
                              id="a39"
                              x3="-1.112411"
                              y3="7.002202"
                              z3="-1.761203"/>
                        <atom elementType="O"
                              id="a40"
                              x3="0.622768"
                              y3="6.223368"
                              z3="-2.763987"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a28" order="S"/>
                        <bond atomRefs2="a4 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a10 a27" order="S"/>
                        <bond atomRefs2="a10 a26" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a22" order="S"/>
                        <bond atomRefs2="a13 a24" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                     </bondArray>
                     <formula concise="C15H20AuNO2P">
                        <atomArray count="15 20 1 1 2 1" elementType="C H Au N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">454.10631099999983</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C12H11NO2.C3H9P.Au/c1-3-4-5-10(2)11-6-8-12(9-7-11)13(14)15;1-4(2)3;/h1,6-9H,2,4-5H2;1-3H3;/rC15H20AuNO2P/c1-12(6-7-13(2)16-20(3,4)5)14-8-10-15(11-9-14)17(18)19/h2,8-11H,1,6-7H2,3-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,5,3,7,10,29,30,31,33,4,28,35,38,39,40;12,13,15,11;1/E:(6,7)(8,9)(14,15);(1,2,3);/CRV:1.2,2.3,3.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1;;/rA:40nAuC2C3C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHNO1O1/rB:;s1s2;;s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;s38;/rC:.0114,-2.1202,.1196;1.1953,.0742,1.2603;-.0126,-.2951,1.1718;.3335,2.2015,2.1819;1.5478,1.7573,2.5944;1.6227,1.0979,3.4514;-1.2511,.3765,1.6344;-1.9513,-.3242,2.09;-1.7449,.8107,.7609;-.8827,1.4955,2.6608;-.0954,-4.1171,-.9999;1.1079,-4.2674,-2.3416;.1962,-5.5498,.065;2.2344,-.0085,.997;-1.7067,-4.4108,-1.767;-1.9168,-3.6179,-2.487;-1.7063,-5.3766,-2.2776;-2.4817,-4.4052,-.9983;.9436,-3.4713,-3.0699;.9989,-5.2383,-2.8309;2.1174,-4.1745,-1.9372;1.1893,-5.4747,.5115;.1278,-6.4696,-.5206;-.5494,-5.5683,.862;2.4661,2.2069,2.2334;-1.7429,2.1579,2.7523;-.6854,1.0302,3.6264;.2004,3.2385,1.1274;-.8569,4.1496,1.1721;1.1279,3.3205,.0844;-.9852,5.133,.2039;-1.5785,4.1126,1.9783;1.0061,4.2896,-.896;1.9424,2.6092,.0225;-.0515,5.1814,-.8164;-1.7964,5.8472,.2397;1.7147,4.35,-1.7107;-.1908,6.2139,-1.8592;-1.1124,7.0022,-1.7612;.6228,6.2234,-2.764;/R:/0/N:5,2,12,13,15,10,7,29,30,31,33,4,3,28,35,1,38,39,40,11/E:(3,4,5)(8,9)(10,11)(18,19)/CRV:1.3,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Au"
                              id="a1"
                              x3="0.011886"
                              y3="-2.12006"
                              z3="0.121931"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.195617"
                              y3="0.074312"
                              z3="1.262987"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.01213"
                              y3="-0.295342"
                              z3="1.174886"/>
                        <atom elementType="C"
                              id="a4"
                              x3="0.333568"
                              y3="2.201895"
                              z3="2.183257"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.547991"
                              y3="1.758295"
                              z3="2.596329"/>
                        <atom elementType="H"
                              id="a6"
                              x3="1.622914"
                              y3="1.099609"
                              z3="3.453789"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.250775"
                              y3="0.376066"
                              z3="1.637381"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.950485"
                              y3="-0.324516"
                              z3="2.09378"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-1.745003"
                              y3="0.809385"
                              z3="0.763649"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-0.882506"
                              y3="1.496129"
                              z3="2.662726"/>
                        <atom elementType="P"
                              id="a11"
                              x3="-0.095281"
                              y3="-4.1155"
                              z3="-1.000029"/>
                        <atom elementType="C"
                              id="a12"
                              x3="1.107987"
                              y3="-4.264263"
                              z3="-2.342055"/>
                        <atom elementType="C"
                              id="a13"
                              x3="0.195944"
                              y3="-5.549881"
                              z3="0.062692"/>
                        <atom elementType="H"
                              id="a14"
                              x3="2.234821"
                              y3="-0.00809"
                              z3="0.999669"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-1.706672"
                              y3="-4.407567"
                              z3="-1.76753"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-1.916858"
                              y3="-3.613197"
                              z3="-2.485941"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-1.706437"
                              y3="-5.372401"
                              z3="-2.280045"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.48155"
                              y3="-4.403398"
                              z3="-0.998747"/>
                        <atom elementType="H"
                              id="a19"
                              x3="0.943798"
                              y3="-3.467106"
                              z3="-3.069256"/>
                        <atom elementType="H"
                              id="a20"
                              x3="0.998763"
                              y3="-5.234422"
                              z3="-2.832637"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.1175"
                              y3="-4.172019"
                              z3="-1.937547"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.18929"
                              y3="-5.475981"
                              z3="0.50894"/>
                        <atom elementType="H"
                              id="a23"
                              x3="0.126753"
                              y3="-6.468824"
                              z3="-0.524145"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-0.549394"
                              y3="-5.569072"
                              z3="0.85996"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.466207"
                              y3="2.207724"
                              z3="2.23492"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-1.742868"
                              y3="2.158506"
                              z3="2.753598"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.685193"
                              y3="1.031753"
                              z3="3.628807"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.200426"
                              y3="3.237808"
                              z3="1.127674"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.856933"
                              y3="4.148949"
                              z3="1.171481"/>
                        <atom elementType="C"
                              id="a30"
                              x3="1.127869"
                              y3="3.31858"
                              z3="0.084557"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.985299"
                              y3="5.131198"
                              z3="0.202183"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-1.578458"
                              y3="4.112774"
                              z3="1.97781"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.005947"
                              y3="4.286631"
                              z3="-0.896901"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.942233"
                              y3="2.607156"
                              z3="0.023301"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-0.051698"
                              y3="5.17851"
                              z3="-0.818199"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.796573"
                              y3="5.845371"
                              z3="0.237213"/>
                        <atom elementType="H"
                              id="a37"
                              x3="1.714494"
                              y3="4.346081"
                              z3="-1.71169"/>
                        <atom elementType="N"
                              id="a38"
                              x3="-0.191294"
                              y3="6.209562"
                              z3="-1.862451"/>
                        <atom elementType="O"
                              id="a39"
                              x3="-1.114424"
                              y3="6.996301"
                              z3="-1.7667"/>
                        <atom elementType="O"
                              id="a40"
                              x3="0.623579"
                              y3="6.219369"
                              z3="-2.766061"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a28" order="S"/>
                        <bond atomRefs2="a4 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a10 a27" order="S"/>
                        <bond atomRefs2="a10 a26" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a22" order="S"/>
                        <bond atomRefs2="a13 a24" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                     </bondArray>
                     <formula concise="C15H20AuNO2P">
                        <atomArray count="15 20 1 1 2 1" elementType="C H Au N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">454.10631099999983</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C12H11NO2.C3H9P.Au/c1-3-4-5-10(2)11-6-8-12(9-7-11)13(14)15;1-4(2)3;/h1,6-9H,2,4-5H2;1-3H3;/rC15H20AuNO2P/c1-12(6-7-13(2)16-20(3,4)5)14-8-10-15(11-9-14)17(18)19/h2,8-11H,1,6-7H2,3-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,5,3,7,10,29,30,31,33,4,28,35,38,39,40;12,13,15,11;1/E:(6,7)(8,9)(14,15);(1,2,3);/CRV:1.2,2.3,3.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1;;/rA:40nAuC2C3C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHNO1O1/rB:;s1s2;;s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;s38;/rC:.0119,-2.1201,.1219;1.1956,.0743,1.263;-.0121,-.2953,1.1749;.3336,2.2019,2.1833;1.548,1.7583,2.5963;1.6229,1.0996,3.4538;-1.2508,.3761,1.6374;-1.9505,-.3245,2.0938;-1.745,.8094,.7636;-.8825,1.4961,2.6627;-.0953,-4.1155,-1;1.108,-4.2643,-2.3421;.1959,-5.5499,.0627;2.2348,-.0081,.9997;-1.7067,-4.4076,-1.7675;-1.9169,-3.6132,-2.4859;-1.7064,-5.3724,-2.28;-2.4815,-4.4034,-.9987;.9438,-3.4671,-3.0693;.9988,-5.2344,-2.8326;2.1175,-4.172,-1.9375;1.1893,-5.476,.5089;.1268,-6.4688,-.5241;-.5494,-5.5691,.86;2.4662,2.2077,2.2349;-1.7429,2.1585,2.7536;-.6852,1.0318,3.6288;.2004,3.2378,1.1277;-.8569,4.1489,1.1715;1.1279,3.3186,.0846;-.9853,5.1312,.2022;-1.5785,4.1128,1.9778;1.0059,4.2866,-.8969;1.9422,2.6072,.0233;-.0517,5.1785,-.8182;-1.7966,5.8454,.2372;1.7145,4.3461,-1.7117;-.1913,6.2096,-1.8625;-1.1144,6.9963,-1.7667;.6236,6.2194,-2.7661;/R:/0/N:5,2,12,13,15,10,7,29,30,31,33,4,3,28,35,1,38,39,40,11/E:(3,4,5)(8,9)(10,11)(18,19)/CRV:1.3,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Au"
                              id="a1"
                              x3="0.012363"
                              y3="-2.119856"
                              z3="0.123443"/>
                        <atom elementType="C"
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                              x3="0.333579"
                              y3="2.202146"
                              z3="2.184182"/>
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                              x3="1.548061"
                              y3="1.759077"
                              z3="2.597624"/>
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                              y3="1.100948"
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                              x3="1.005531"
                              y3="4.284236"
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                              x3="1.941688"
                              y3="2.605289"
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                              x3="-0.191525"
                              y3="6.20671"
                              z3="-1.864556"/>
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                              x3="-1.115427"
                              y3="6.99269"
                              z3="-1.770034"/>
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                              id="a40"
                              x3="0.62418"
                              y3="6.21681"
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                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a28" order="S"/>
                        <bond atomRefs2="a4 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a10 a27" order="S"/>
                        <bond atomRefs2="a10 a26" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a22" order="S"/>
                        <bond atomRefs2="a13 a24" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
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                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
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                        <bond atomRefs2="a33 a37" order="S"/>
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                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
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                     <formula concise="C15H20AuNO2P">
                        <atomArray count="15 20 1 1 2 1" elementType="C H Au N O P"/>
                     </formula>
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                        <scalar units="unit:dalton">454.10631099999983</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C12H11NO2.C3H9P.Au/c1-3-4-5-10(2)11-6-8-12(9-7-11)13(14)15;1-4(2)3;/h1,6-9H,2,4-5H2;1-3H3;/rC15H20AuNO2P/c1-12(6-7-13(2)16-20(3,4)5)14-8-10-15(11-9-14)17(18)19/h2,8-11H,1,6-7H2,3-5H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              y3="-2.119752"
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                              x3="0.333613"
                              y3="2.202385"
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                              x3="1.54815"
                              y3="1.759753"
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                              y3="1.102127"
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                              z3="-1.00013"/>
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                              x3="2.466222"
                              y3="2.208989"
                              z3="2.236757"/>
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                              z3="2.755389"/>
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                              x3="-0.684941"
                              y3="1.033892"
                              z3="3.63209"/>
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                              z3="1.170889"/>
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                              y3="3.315362"
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                              y3="4.11371"
                              z3="1.977723"/>
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                              y3="4.281923"
                              z3="-0.898781"/>
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                              y3="2.603409"
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                              z3="-0.820902"/>
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                              y3="5.843556"
                              z3="0.234351"/>
                        <atom elementType="H"
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                              x3="1.713147"
                              y3="4.339761"
                              z3="-1.714068"/>
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                              y3="6.203983"
                              z3="-1.866554"/>
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                              x3="-1.116161"
                              y3="6.989551"
                              z3="-1.772959"/>
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                              x3="0.624331"
                              y3="6.213962"
                              z3="-2.76901"/>
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                        <bond atomRefs2="a4 a28" order="S"/>
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                        <bond atomRefs2="a12 a20" order="S"/>
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                        <bond atomRefs2="a13 a22" order="S"/>
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                        <bond atomRefs2="a15 a16" order="S"/>
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                        <bond atomRefs2="a38 a40" order="S"/>
                     </bondArray>
                     <formula concise="C15H20AuNO2P">
                        <atomArray count="15 20 1 1 2 1" elementType="C H Au N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">454.10631099999983</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C12H11NO2.C3H9P.Au/c1-3-4-5-10(2)11-6-8-12(9-7-11)13(14)15;1-4(2)3;/h1,6-9H,2,4-5H2;1-3H3;/rC15H20AuNO2P/c1-12(6-7-13(2)16-20(3,4)5)14-8-10-15(11-9-14)17(18)19/h2,8-11H,1,6-7H2,3-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,5,3,7,10,29,30,31,33,4,28,35,38,39,40;12,13,15,11;1/E:(6,7)(8,9)(14,15);(1,2,3);/CRV:1.2,2.3,3.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1;;/rA:40nAuC2C3C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHNO1O1/rB:;s1s2;;s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;s38;/rC:.0126,-2.1198,.125;1.1961,.0744,1.2669;-.0115,-.2958,1.1793;.3336,2.2024,2.1851;1.5481,1.7598,2.5988;1.6233,1.1021,3.457;-1.2503,.3755,1.6414;-1.9496,-.3249,2.0988;-1.745,.8076,.7674;-.8823,1.497,2.6654;-.095,-4.1134,-1.0001;1.1084,-4.26,-2.3423;.1955,-5.5501,.0596;2.2353,-.0078,1.0036;-1.7064,-4.4031,-1.7684;-1.9165,-3.6066,-2.4845;-1.7064,-5.3664,-2.2837;-2.4813,-4.4009,-.9996;.9446,-3.4613,-3.0679;.9988,-5.2291,-2.8349;2.1179,-4.169,-1.9375;1.189,-5.4779,.5057;.1255,-6.4678,-.5291;-.5496,-5.5704,.8571;2.4662,2.209,2.2368;-1.7428,2.1593,2.7554;-.6849,1.0339,3.6321;.2002,3.2367,1.1279;-.8568,4.1483,1.1709;1.1271,3.3154,.0841;-.9853,5.129,.2001;-1.5778,4.1137,1.9777;1.005,4.2819,-.8988;1.941,2.6034,.0235;-.0522,5.1743,-.8209;-1.7963,5.8436,.2344;1.7131,4.3398,-1.7141;-.1918,6.204,-1.8666;-1.1162,6.9896,-1.773;.6243,6.214,-2.769;/R:/0/N:5,2,12,13,15,10,7,29,30,31,33,4,3,28,35,1,38,39,40,11/E:(3,4,5)(8,9)(10,11)(18,19)/CRV:1.3,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Au"
                              id="a1"
                              x3="0.012903"
                              y3="-2.119578"
                              z3="0.125931"/>
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                              id="a2"
                              x3="1.196335"
                              y3="0.074366"
                              z3="1.268218"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.01126"
                              y3="-0.295907"
                              z3="1.180698"/>
                        <atom elementType="C"
                              id="a4"
                              x3="0.333728"
                              y3="2.202548"
                              z3="2.185705"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.548298"
                              y3="1.760187"
                              z3="2.599618"/>
                        <atom elementType="H"
                              id="a6"
                              x3="1.623474"
                              y3="1.102902"
                              z3="3.458134"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.250121"
                              y3="0.375485"
                              z3="1.642666"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.94932"
                              y3="-0.324852"
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                        <atom elementType="H"
                              id="a9"
                              x3="-1.744848"
                              y3="0.807275"
                              z3="0.768459"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-0.882176"
                              y3="1.497229"
                              z3="2.666285"/>
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                              x3="-0.094903"
                              y3="-4.112651"
                              z3="-1.000186"/>
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                              id="a12"
                              x3="1.108558"
                              y3="-4.258641"
                              z3="-2.342356"/>
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                              x3="0.195157"
                              y3="-5.550107"
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                              y3="-0.007841"
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                              x3="-2.481226"
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                              x3="0.945089"
                              y3="-3.459401"
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                              x3="1.188691"
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                              id="a23"
                              x3="0.124942"
                              y3="-6.467365"
                              z3="-0.530677"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-0.549997"
                              y3="-5.570774"
                              z3="0.856074"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.466328"
                              y3="2.209351"
                              z3="2.237387"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-1.742701"
                              y3="2.159563"
                              z3="2.756053"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.684779"
                              y3="1.034495"
                              z3="3.633136"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.200277"
                              y3="3.236366"
                              z3="1.128106"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.8566"
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                              z3="1.170825"/>
                        <atom elementType="C"
                              id="a30"
                              x3="1.126883"
                              y3="3.314349"
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                        <atom elementType="C"
                              id="a31"
                              x3="-0.985276"
                              y3="5.128271"
                              z3="0.199462"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-1.577442"
                              y3="4.114046"
                              z3="1.977866"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.004722"
                              y3="4.280396"
                              z3="-0.899361"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.940701"
                              y3="2.60223"
                              z3="0.023628"/>
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                              id="a35"
                              x3="-0.052424"
                              y3="5.172954"
                              z3="-0.821738"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.796171"
                              y3="5.84292"
                              z3="0.233542"/>
                        <atom elementType="H"
                              id="a37"
                              x3="1.712631"
                              y3="4.337689"
                              z3="-1.714861"/>
                        <atom elementType="N"
                              id="a38"
                              x3="-0.192254"
                              y3="6.20196"
                              z3="-1.867982"/>
                        <atom elementType="O"
                              id="a39"
                              x3="-1.117379"
                              y3="6.986728"
                              z3="-1.775389"/>
                        <atom elementType="O"
                              id="a40"
                              x3="0.624475"
                              y3="6.212236"
                              z3="-2.769906"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a14" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a28" order="S"/>
                        <bond atomRefs2="a4 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a25" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a10 a27" order="S"/>
                        <bond atomRefs2="a10 a26" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a22" order="S"/>
                        <bond atomRefs2="a13 a24" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                     </bondArray>
                     <formula concise="C15H20AuNO2P">
                        <atomArray count="15 20 1 1 2 1" elementType="C H Au N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">454.10631099999983</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C12H11NO2.C3H9P.Au/c1-3-4-5-10(2)11-6-8-12(9-7-11)13(14)15;1-4(2)3;/h1,6-9H,2,4-5H2;1-3H3;/rC15H20AuNO2P/c1-12(6-7-13(2)16-20(3,4)5)14-8-10-15(11-9-14)17(18)19/h2,8-11H,1,6-7H2,3-5H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Au"
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                              x3="0.01308"
                              y3="-2.119523"
                              z3="0.126885"/>
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                              x3="1.196531"
                              y3="0.074338"
                              z3="1.269359"/>
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                              x3="-0.011044"
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                              z3="1.181949"/>
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                              x3="0.333836"
                              y3="2.202694"
                              z3="2.186213"/>
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                              id="a5"
                              x3="1.548454"
                              y3="1.760599"
                              z3="2.600256"/>
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                              x3="1.623719"
                              y3="1.103629"
                              z3="3.459005"/>
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                              id="a7"
                              x3="-1.249931"
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                              x3="-1.744742"
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                              x3="-1.577148"
                              y3="4.11433"
                              z3="1.977964"/>
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                              y3="4.279034"
                              z3="-0.899963"/>
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                              y3="2.601146"
                              z3="0.023574"/>
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                              y3="5.171733"
                              z3="-0.822521"/>
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                              id="a36"
                              x3="-1.796132"
                              y3="5.842373"
                              z3="0.232824"/>
                        <atom elementType="H"
                              id="a37"
                              x3="1.712082"
                              y3="4.335864"
                              z3="-1.715651"/>
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                              x3="-0.192566"
                              y3="6.200346"
                              z3="-1.869147"/>
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                              x3="-1.11835"
                              y3="6.98444"
                              z3="-1.777413"/>
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                              x3="0.624813"
                              y3="6.211032"
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                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a21" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a20" order="S"/>
                        <bond atomRefs2="a13 a23" order="S"/>
                        <bond atomRefs2="a13 a22" order="S"/>
                        <bond atomRefs2="a13 a24" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                     </bondArray>
                     <formula concise="C15H20AuNO2P">
                        <atomArray count="15 20 1 1 2 1" elementType="C H Au N O P"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">454.10631099999983</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C12H11NO2.C3H9P.Au/c1-3-4-5-10(2)11-6-8-12(9-7-11)13(14)15;1-4(2)3;/h1,6-9H,2,4-5H2;1-3H3;/rC15H20AuNO2P/c1-12(6-7-13(2)16-20(3,4)5)14-8-10-15(11-9-14)17(18)19/h2,8-11H,1,6-7H2,3-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,5,3,7,10,29,30,31,33,4,28,35,38,39,40;12,13,15,11;1/E:(6,7)(8,9)(14,15);(1,2,3);/CRV:1.2,2.3,3.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1;;/rA:40nAuC2C3C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHNO1O1/rB:;s1s2;;s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;s38;/rC:.0131,-2.1195,.1269;1.1965,.0743,1.2694;-.011,-.296,1.1819;.3338,2.2027,2.1862;1.5485,1.7606,2.6003;1.6237,1.1036,3.459;-1.2499,.3754,1.6438;-1.949,-.3249,2.1016;-1.7447,.8069,.7695;-.882,1.4975,2.6671;-.0948,-4.112,-1.0002;1.1088,-4.2575,-2.3423;.1948,-5.5502,.0578;2.2358,-.0079,1.0062;-1.7062,-4.4001,-1.7693;-1.916,-3.6024,-2.4841;-1.7063,-5.3626,-2.2861;-2.4812,-4.3991,-1.0006;.9456,-3.4577,-3.0669;.9989,-5.2259,-2.8362;2.1182,-4.1675,-1.9371;1.1883,-5.479,.5042;.1245,-6.4671,-.5321;-.5504,-5.5712,.8551;2.4664,2.2097,2.2378;-1.7426,2.1598,2.7566;-.6846,1.0351,3.6341;.2003,3.2361,1.1282;-.8565,4.1479,1.1707;1.1266,3.3134,.0839;-.9853,5.1276,.1989;-1.5771,4.1143,1.978;1.0044,4.279,-.9;1.9403,2.6011,.0236;-.0527,5.1717,-.8225;-1.7961,5.8424,.2328;1.7121,4.3359,-1.7157;-.1926,6.2003,-1.8691;-1.1183,6.9844,-1.7774;.6248,6.211,-2.7705;/R:/0/N:5,2,12,13,15,10,7,29,30,31,33,4,3,28,35,1,38,39,40,11/E:(3,4,5)(8,9)(10,11)(18,19)/CRV:1.3,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1266.386588269678</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1266.388461262538</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1266.388439376376</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1266.388487956624</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1266.388491160628</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1266.388492800458</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1266.388493546352</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1266.388493459054</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1266.388494236234</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1266.388493808965</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1266.388494003705</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="40">Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C H H N O O</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="40">0.268880 0.013462 -0.310505 -0.083452 -0.105403 0.146451 -0.186335 0.151526 0.157776 -0.157261 0.646799 -0.436179 -0.436463 0.165407 -0.436092 0.128115 0.123094 0.127932 0.127891 0.123154 0.127756 0.127753 0.122954 0.127801 0.137927 0.150012 0.149274 -0.076993 -0.070574 -0.069970 -0.071786 0.156239 -0.072457 0.156672 -0.121138 0.158322 0.158133 0.017080 -0.067626 -0.068177</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="40">Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C H H N O O</array>
                     <array dataType="xsd:double" dictRef="o:na" size="40">18.8684 6.1776 6.0556 5.8045 6.3271 0.8258 6.1985 0.8332 0.8392 6.2666 14.3496 6.5862 6.5808 0.7694 6.5882 0.8211 0.8304 0.8215 0.8214 0.8305 0.8221 0.8219 0.8309 0.8217 0.8219 0.8371 0.8515 5.6492 6.2938 6.2571 6.1791 0.8540 6.1996 0.8486 5.7607 0.8474 0.8492 6.4889 8.3846 8.3851</array>
                     <array dataType="xsd:double" dictRef="o:za" size="40">19.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 15.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 7.0000 8.0000 8.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="40">0.1316 -0.1776 -0.0556 0.1955 -0.3271 0.1742 -0.1985 0.1668 0.1608 -0.2666 0.6504 -0.5862 -0.5808 0.2306 -0.5882 0.1789 0.1696 0.1785 0.1786 0.1695 0.1779 0.1781 0.1691 0.1783 0.1781 0.1629 0.1485 0.3508 -0.2938 -0.2571 -0.1791 0.1460 -0.1996 0.1514 0.2393 0.1526 0.1508 0.5111 -0.3846 -0.3851</array>
                     <array dataType="xsd:double" dictRef="o:va" size="40">1.6219 3.8187 3.7494 3.7484 3.8919 0.9625 3.9591 0.9489 0.9563 3.9761 4.0935 3.8434 3.8422 0.9448 3.8415 0.9538 0.9570 0.9540 0.9541 0.9572 0.9544 0.9540 0.9572 0.9536 0.9569 0.9598 0.9617 3.7154 3.9560 3.9293 3.9271 0.9663 3.9553 0.9668 3.8288 0.9911 0.9925 4.3104 1.9411 1.9405</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="40">1.6219 3.8187 3.7494 3.7484 3.8919 0.9625 3.9591 0.9489 0.9563 3.9761 4.0935 3.8434 3.8422 0.9448 3.8415 0.9538 0.9570 0.9540 0.9541 0.9572 0.9544 0.9540 0.9572 0.9536 0.9569 0.9598 0.9617 3.7154 3.9560 3.9293 3.9271 0.9663 3.9553 0.9668 3.8288 0.9911 0.9925 4.3104 1.9411 1.9405</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="40">0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 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="44">0.1623 0.5034 0.8925 2.1843 0.1313 0.2769 0.9426 1.0087 1.5942 1.0139 0.9819 0.9436 0.9648 0.9522 0.9366 0.9602 0.9556 0.9595 1.0121 1.0107 1.0097 0.9477 0.9512 0.9474 0.9476 0.9507 0.9476 0.9476 0.9516 0.9473 1.3427 1.3435 1.3983 0.9861 1.4287 0.9803 1.3913 0.9711 1.3714 0.9734 0.9927 1.6561 1.6553 0.1856</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="44">0 1 0 2 0 10 1 2 1 3 1 4 1 13 2 6 3 4 3 9 3 27 4 5 4 24 6 7 6 8 6 9 9 25 9 26 10 11 10 12 10 14 11 18 11 19 11 20 12 21 12 22 12 23 14 15 14 16 14 17 27 28 27 29 28 30 28 31 29 32 29 33 30 34 30 35 32 34 32 36 34 37 37 38 37 39 38 39</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="40">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="40">Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C H H N O O</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="40">0.131588 -0.177645 -0.055592 0.195546 -0.327067 0.174242 -0.198545 0.166841 0.160820 -0.266640 0.650441 -0.586156 -0.580817 0.230620 -0.588190 0.178924 0.169609 0.178474 0.178631 0.169485 0.177869 0.178071 0.169100 0.178281 0.178129 0.162887 0.148466 0.350795 -0.293759 -0.257112 -0.179138 0.145960 -0.199632 0.151392 0.239287 0.152577 0.150790 0.511148 -0.384566 -0.385113</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="112">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</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="112">22.20 52.90 57.70 64.85 82.51 94.56 127.59 134.36 148.96 177.33 184.71 190.24 201.19 212.79 259.75 272.47 273.86 294.51 308.98 310.80 331.95 333.69 353.93 372.83 430.46 436.61 459.65 473.47 516.14 552.33 611.83 646.38 675.76 690.12 693.46 701.72 742.06 767.32 768.32 773.86 799.02 842.06 857.86 889.96 898.56 899.91 900.69 903.87 909.02 918.20 931.56 993.43 994.23 996.06 1001.97 1008.02 1037.62 1039.74 1041.67 1045.33 1078.55 1134.99 1153.01 1156.22 1206.56 1226.43 1237.92 1283.12 1328.30 1342.89 1353.20 1353.72 1362.91 1366.52 1394.19 1443.66 1453.16 1456.32 1456.43 1457.68 1462.88 1463.05 1463.33 1469.62 1474.31 1518.23 1556.24 1623.57 1640.72 1671.56 1686.06 1777.45 3007.89 3008.51 3008.88 3021.64 3046.05 3075.05 3093.54 3093.90 3094.68 3095.88 3100.01 3100.25 3100.51 3100.83 3153.05 3159.33 3180.67 3182.82 3183.58 3264.58</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="112">0.004940 0.002911 0.003816 0.000667 0.001241 0.000374 0.000312 0.000110 0.000347 0.000833 0.000374 0.000136 0.001040 0.001481 0.005273 0.000233 0.000323 0.000687 0.000613 0.000000 0.000002 0.000002 0.002246 0.002747 0.001037 0.000315 0.000128 0.001600 0.002045 0.001716 0.000272 0.000082 0.007151 0.002271 0.005075 0.009268 0.001231 0.001762 0.001726 0.001173 0.003128 0.000001 0.002553 0.004648 0.002085 0.001366 0.000999 0.003317 0.002838 0.027604 0.002442 0.003629 0.004203 0.026803 0.000493 0.002538 0.000139 0.000080 0.000363 0.000018 0.000556 0.000514 0.001440 0.001678 0.000109 0.001010 0.000394 0.002672 0.001541 0.000986 0.000744 0.000751 0.000175 0.000014 0.000377 0.002347 0.000003 0.000041 0.000036 0.000321 0.022468 0.001356 0.000765 0.000543 0.000512 0.000621 0.000310 0.002745 0.015148 0.000622 0.010001 0.007700 0.000143 0.000066 0.000062 0.000210 0.000259 0.000179 0.000002 0.000041 0.000196 0.000158 0.000141 0.000053 0.000013 0.000046 0.000026 0.000039 0.000081 0.000059 0.000046 0.002962</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="112">0.015354 0.061715 0.029932 -0.022862 0.013221 -0.047050 0.059272 -0.003028 -0.017131 -0.025116 -0.002603 0.005454 -0.014969 -0.029747 -0.011479 0.009002 -0.010543 -0.013473 0.003665 -0.006029 -0.016181 -0.000832 -0.007716 -0.007071 0.016666 -0.004097 -0.007241 0.007542 0.027477 0.004646 0.011202 -0.003775 0.015299 0.002171 -0.007956 0.008222 -0.021114 0.024243 0.002480 0.011549 0.035635 0.008790 -0.025176 -0.061347 -0.029590 0.011474 -0.003253 -0.009536 -0.007121 0.008044 -0.014423 0.004816 0.011231 0.023180 0.009421 -0.002279 0.022785 -0.000250 0.000136 0.000017 -0.000102 -0.001170 0.000670 -0.000996 -0.000881 -0.000795 -0.011216 -0.038873 -0.024685 0.003327 0.045856 0.025156 0.006976 0.009935 -0.029824 -0.000727 0.010840 -0.014048 0.005759 0.005911 0.007738 -0.003716 -0.037909 0.012196 -0.014193 -0.037639 -0.020649 -0.025851 -0.031798 -0.006013 0.004137 -0.005921 -0.014819 0.007922 0.003760 0.002240 0.010199 -0.078592 0.029508 0.009617 0.046664 0.000858 0.007349 0.067604 0.021238 -0.029954 -0.051024 -0.075943 -0.028955 -0.009749 -0.017246 0.015002 0.019018 -0.034277 -0.038361 0.009006 -0.013169 0.002287 -0.024669 0.023640 0.027456 0.037774 0.030786 -0.000711 0.000063 -0.000280 -0.008839 0.041841 0.026904 0.010158 -0.053640 0.040834 -0.000382 0.045595 -0.002389 0.023305 0.028166 -0.005472 -0.009848 0.015684 -0.025612 -0.026519 0.051121 -0.000579 0.033006 0.037484 0.018542 0.008329 -0.150728 -0.069393 0.042399 -0.008908 0.023776 0.053635 0.011212 -0.025029 -0.025646 0.047059 -0.036483 0.006801 0.145315 0.075102 -0.019407 -0.004675 -0.009719 0.000707 0.049023 0.011607 -0.009708 -0.003905 0.005388 -0.002987 -0.008203 0.001851 0.003685 -0.011941 0.014379 -0.000584 -0.003401 0.002423 -0.005379 -0.018749 0.013253 0.000290 0.018562 -0.013020 -0.010906 0.032107 -0.017025 -0.001706 -0.024433 0.032835 0.004410 0.003694 0.008703 0.024666 0.018739 -0.007109 0.010998 0.015767 -0.004961 -0.040036 0.019667 0.026121 -0.007794 0.038456 0.001070 -0.015321 0.021355 -0.017168 0.000687 -0.012874 0.024045 0.027393 -0.000160 -0.000808 0.012094 -0.004367 -0.003160 -0.000489 -0.002820 -0.002417 -0.002284 -0.001203 0.019250 0.019049 0.038095 -0.023090 -0.000399 -0.000648 0.001545 0.006230 -0.001001 -0.001106 0.002244 -0.003378 0.004451 0.001621 -0.017829 0.000393 -0.020069 0.111979 -0.097600 -0.018627 -0.016785 0.026961 -0.022791 0.007447 -0.013806 0.000449 -0.020726 -0.010627 0.017244 0.006833 0.012973 -0.006999 -0.011187 0.021134 0.007334 -0.015318 0.004658 0.030740 0.035752 -0.022835 -0.084676 0.078354 0.042884 -0.001335 -0.017935 0.017282 -0.083388 0.028628 0.047203 0.012033 0.082643 0.026932 -0.001533 0.009018 0.007732 -0.006521 -0.004872 -0.000458 -0.002761 0.006051 -0.004162 -0.012411 -0.004095 -0.006251 -0.003931 -0.000010 0.015609 -0.009765 -0.004853 0.007723 -0.001304 -0.000701 -0.000316 -0.000343 0.006265 0.001118 -0.002182 -0.012220 -0.006501 0.001338 -0.012304 0.002262 0.003128 -0.005312 0.010164 -0.004610 0.003004 -0.004752 -0.000119 -0.001052 0.003388 -0.005402 -0.000004 0.004151 -0.003670 0.003458 0.000734 0.004704 -0.001351 -0.003815 -0.005218 -0.002210 0.006975 -0.004109 0.006143 -0.002191 -0.005634 -0.002236 -0.003024 0.048270 -0.023571 -0.008747</matrix>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="94">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="94">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="94"
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                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
               </bondArray>
               <formula concise="C15H20AuNO2P">
                  <atomArray count="15 20 1 1 2 1" elementType="C H Au N O P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">454.10631099999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H11NO2.C3H9P.Au/c1-3-4-5-10(2)11-6-8-12(9-7-11)13(14)15;1-4(2)3;/h1,6-9H,2,4-5H2;1-3H3;/rC15H20AuNO2P/c1-12(6-7-13(2)16-20(3,4)5)14-8-10-15(11-9-14)17(18)19/h2,8-11H,1,6-7H2,3-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,5,3,7,10,29,30,31,33,4,28,35,38,39,40;12,13,15,11;1/E:(6,7)(8,9)(14,15);(1,2,3);/CRV:1.2,2.3,3.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1;;/rA:40nAuC2C3C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHNO1O1/rB:;s1s2;;s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;s38;/rC:.0133,-2.1194,.1276;1.1967,.0744,1.2704;-.0109,-.2961,1.1831;.3339,2.2028,2.1867;1.5486,1.761,2.6009;1.6239,1.1043,3.4598;-1.2498,.3753,1.6449;-1.9488,-.3249,2.1029;-1.7447,.8066,.7705;-.8819,1.4977,2.6678;-.0948,-4.1114,-1.0003;1.1091,-4.2564,-2.3422;.1944,-5.5502,.0571;2.2359,-.0079,1.0072;-1.706,-4.3988,-1.7698;-1.9156,-3.6006,-2.4841;-1.7062,-5.361,-2.2873;-2.4811,-4.3982,-1.0012;.9462,-3.4562,-3.0664;.9991,-5.2245,-2.8366;2.1185,-4.1668,-1.9368;1.1879,-5.4794,.5036;.124,-6.4667,-.5333;-.5509,-5.5715,.8543;2.4665,2.21,2.2382;-1.7425,2.16,2.7572;-.6844,1.0356,3.6349;.2003,3.2358,1.1283;-.8563,4.1479,1.1708;1.1263,3.3125,.0837;-.9852,5.1271,.1985;-1.5767,4.1148,1.9783;1.0039,4.2777,-.9006;1.9398,2.6,.0235;-.0529,5.1706,-.8232;-1.7959,5.8421,.2324;1.7114,4.334,-1.7165;-.1929,6.1987,-1.8703;-1.119,6.9825,-1.779;.6246,6.2093,-2.7715;/R:/0/N:5,2,12,13,15,10,7,29,30,31,33,4,3,28,35,1,38,39,40,11/E:(3,4,5)(8,9)(10,11)(18,19)/CRV:1.3,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.4</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">-1266.27697185036686</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1732.35239056346472</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2998.53984758582419</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5202.97843774508328</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2204.43859015925909</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.08408599414621</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2437.98949053609886</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1171.71251868573199</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.08070619000530</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">83.000230349136</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">83.000230349136</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">166.000460698273</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-96.646694159272</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.109616419</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">474.27</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1266.04530344</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1266.04435923</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03087460</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01709003</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02107582</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06904045</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1266.04435923</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06904045</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1266.11339968</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.27318859</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.110603356</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.110692821</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.110690183</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.110701822</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.110707712</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.110710218</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.110712180</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.110714001</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.110715377</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.110716548</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8.9300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4242</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="6">Au C H P N O</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="6"
                            units="nonsi:angstrom">2.1700 1.8500 1.2000 2.1200 1.8900 2.1140</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DICHLOROMETHANE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4242</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4212</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.1500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.6670</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3291</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2348.7001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1326.1486</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  2.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.6s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="94">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="94">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="94"
                            units="nonsi:electronvolt">-2098.6526 -524.2184 -524.2176 -399.2940 -281.6315 -281.5562 -281.3411 -280.9042 -280.5898 -280.5776 -280.5665 -280.5656 -280.4596 -280.4396 -280.4360 -280.2254 -279.8629 -279.8595 -279.8592 -182.4278 -132.1636 -132.1632 -132.1304 -116.8530 -67.6179 -67.1308 -67.1120 -37.9275 -32.9825 -28.5987 -27.6432 -26.2653 -25.4398 -25.2008 -25.0326 -24.3629 -23.0256 -23.0236 -23.0003 -21.7337 -20.8256 -20.3598 -19.2879 -19.1342 -18.8655 -18.5139 -18.4984 -17.8436 -17.1542 -16.6849 -16.4402 -16.1425 -15.9088 -15.7253 -15.5491 -15.3592 -15.3178 -15.3058 -15.0403 -14.4818 -14.4490 -14.4072 -14.1712 -13.9506 -13.7085 -13.5046 -13.1219 -12.9608 -12.8532 -12.8065 -12.2944 -12.1761 -12.0105 -11.9440 -11.7672 -11.7383 -11.6551 -11.5762 -10.9139 -10.6766 -10.3643 -10.2420 -9.5196 -1.0316 -0.0487 0.9080 1.0400 1.2168 1.7345 2.2066 2.3339 2.7522 3.0267 3.4549</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="40">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="40">Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C H H N O O</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="40">0.120666 -0.180265 -0.061682 0.214680 -0.312444 0.172004 -0.196059 0.164896 0.159774 -0.267417 0.660853 -0.589344 -0.583595 0.225578 -0.591241 0.178937 0.169392 0.178415 0.178615 0.169289 0.177781 0.177977 0.168862 0.178328 0.178728 0.162594 0.147286 0.349991 -0.297859 -0.249898 -0.176877 0.143739 -0.205042 0.149568 0.243942 0.149759 0.147722 0.509513 -0.383294 -0.383867</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="40">Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C H H N O O</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="40">0.273575 0.011204 -0.317979 -0.080806 -0.094482 0.145178 -0.183095 0.149025 0.155665 -0.152256 0.640659 -0.432315 -0.432560 0.161197 -0.432321 0.126528 0.121646 0.126489 0.126384 0.121769 0.126222 0.126232 0.121572 0.126325 0.137698 0.148626 0.147890 -0.077116 -0.067690 -0.067566 -0.069275 0.154810 -0.070001 0.155251 -0.120035 0.156545 0.156349 0.025336 -0.072043 -0.072637</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="40">Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C H H N O O</array>
                     <array dataType="xsd:double" dictRef="o:na" size="40">18.8793 6.1803 6.0617 5.7853 6.3124 0.8280 6.1961 0.8351 0.8402 6.2674 14.3391 6.5893 6.5836 0.7744 6.5912 0.8211 0.8306 0.8216 0.8214 0.8307 0.8222 0.8220 0.8311 0.8217 0.8213 0.8374 0.8527 5.6500 6.2979 6.2499 6.1769 0.8563 6.2050 0.8504 5.7561 0.8502 0.8523 6.4905 8.3833 8.3839</array>
                     <array dataType="xsd:double" dictRef="o:za" size="40">19.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 15.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 7.0000 8.0000 8.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="40">0.1207 -0.1803 -0.0617 0.2147 -0.3124 0.1720 -0.1961 0.1649 0.1598 -0.2674 0.6609 -0.5893 -0.5836 0.2256 -0.5912 0.1789 0.1694 0.1784 0.1786 0.1693 0.1778 0.1780 0.1689 0.1783 0.1787 0.1626 0.1473 0.3500 -0.2979 -0.2499 -0.1769 0.1437 -0.2050 0.1496 0.2439 0.1498 0.1477 0.5095 -0.3833 -0.3839</array>
                     <array dataType="xsd:double" dictRef="o:va" size="40">1.6432 3.8353 3.7471 3.7569 3.8914 0.9649 3.9642 0.9493 0.9565 3.9795 4.1264 3.8435 3.8423 0.9461 3.8414 0.9536 0.9572 0.9538 0.9540 0.9573 0.9544 0.9540 0.9573 0.9535 0.9570 0.9606 0.9624 3.7124 3.9627 3.9254 3.9243 0.9673 3.9611 0.9681 3.8246 0.9933 0.9948 4.2996 1.9387 1.9383</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="40">1.6432 3.8353 3.7471 3.7569 3.8914 0.9649 3.9642 0.9493 0.9565 3.9795 4.1264 3.8435 3.8423 0.9461 3.8414 0.9536 0.9572 0.9538 0.9540 0.9573 0.9544 0.9540 0.9573 0.9535 0.9570 0.9606 0.9624 3.7124 3.9627 3.9254 3.9243 0.9673 3.9611 0.9681 3.8246 0.9933 0.9948 4.2996 1.9387 1.9383</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="40">-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 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="44">0.1519 0.5074 0.9224 2.1738 0.1509 0.2897 0.9454 1.0099 1.5770 1.0192 0.9830 0.9446 0.9645 0.9534 0.9374 0.9610 0.9560 0.9594 1.0128 1.0112 1.0102 0.9480 0.9518 0.9478 0.9479 0.9512 0.9479 0.9479 0.9522 0.9475 1.3460 1.3366 1.3957 0.9899 1.4307 0.9826 1.3904 0.9749 1.3688 0.9772 0.9938 1.6501 1.6495 0.1873</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="44">0 1 0 2 0 10 1 2 1 3 1 4 1 13 2 6 3 4 3 9 3 27 4 5 4 24 6 7 6 8 6 9 9 25 9 26 10 11 10 12 10 14 11 18 11 19 11 20 12 21 12 22 12 23 14 15 14 16 14 17 27 28 27 29 28 30 28 31 29 32 29 33 30 34 30 35 32 34 32 36 34 37 37 38 37 39 38 39</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.110717755</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1266.388494182123</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-2.679904489 3.168588610 0.488684122 284.707913002 -288.998211153 -4.290298151 -15.067120265 17.070891026 2.003770761</array>
                  <scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.760311719</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">12.099750806</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">474.27</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1266.38849418</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.32133356</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01971639</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">-1266.04461169</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02254893</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.32133356</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.34388250</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1266.04461169</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1266.04366748</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03658447</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01707231</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02107582</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.07473260</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
