<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">7s4p1d 7s4p1d 4s1p 10s7p1d 7s4p1d 7s6p5d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">3s2p1d 3s2p1d 2s1p 4s3p1d 3s2p1d 6s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="43">C C C C C N H H H C H C H H P P C O C C C C C C O Re N C H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="43">1 1 1 1 1 2 3 3 3 1 3 1 3 3 4 4 1 5 1 1 1 1 1 1 5 6 2 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</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">Re</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">25</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Re</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">Re</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">25</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Re</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.223689"
                        y3="0.701954"
                        z3="2.327659"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.210116"
                        y3="1.550822"
                        z3="3.419604"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.01894"
                        y3="2.13763"
                        z3="3.787315"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.154009"
                        y3="1.860089"
                        z3="3.073368"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.115048"
                        y3="0.965014"
                        z3="1.953462"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.113761"
                        y3="0.423842"
                        z3="1.60256"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.067653"
                        y3="2.804071"
                        z3="4.652621"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.123791"
                        y3="1.737369"
                        z3="3.983835"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.117251"
                        y3="2.289303"
                        z3="3.355191"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.257236"
                        y3="0.656268"
                        z3="1.208594"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.222591"
                        y3="1.05282"
                        z3="1.534561"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.493618"
                        y3="0.020649"
                        z3="1.897001"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.493687"
                        y3="-1.018861"
                        z3="2.271248"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.38188"
                        y3="0.525177"
                        z3="2.307137"/>
                  <atom elementType="P"
                        id="a15"
                        x3="-2.131791"
                        y3="-0.702679"
                        z3="0.076984"/>
                  <atom elementType="P"
                        id="a16"
                        x3="2.522684"
                        y3="-0.137942"
                        z3="0.05422"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.365852"
                        y3="-1.457229"
                        z3="-2.070445"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.44058"
                        y3="-1.901024"
                        z3="-3.140533"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.016844"
                        y3="2.192537"
                        z3="-0.779623"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.277114"
                        y3="-0.405245"
                        z3="-1.324729"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.907545"
                        y3="-2.12926"
                        z3="0.923018"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.164041"
                        y3="1.480282"
                        z3="-0.511267"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.897669"
                        y3="-1.293419"
                        z3="-0.272309"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.531916"
                        y3="-2.402937"
                        z3="0.452116"/>
                  <atom elementType="O"
                        id="a25"
                        x3="0.707353"
                        y3="-3.440806"
                        z3="0.945252"/>
                  <atom elementType="Re"
                        id="a26"
                        x3="0.252859"
                        y3="-0.691696"
                        z3="-0.318772"/>
                  <atom elementType="N"
                        id="a27"
                        x3="-0.295515"
                        y3="1.307794"
                        z3="-0.98351"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.87907"
                        y3="3.331718"
                        z3="-0.559308"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.234246"
                        y3="1.477162"
                        z3="-1.608686"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.149848"
                        y3="1.710146"
                        z3="-0.078824"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.442967"
                        y3="2.25638"
                        z3="-0.216896"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.024982"
                        y3="-1.393899"
                        z3="-1.359913"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.629415"
                        y3="-2.280238"
                        z3="0.131405"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.842685"
                        y3="-0.950853"
                        z3="0.17668"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.922901"
                        y3="3.062786"
                        z3="-0.777427"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.564679"
                        y3="4.163838"
                        z3="-1.205022"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.816826"
                        y3="3.632586"
                        z3="0.497438"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.878482"
                        y3="0.387923"
                        z3="-1.972361"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.281023"
                        y3="-0.123987"
                        z3="-0.970279"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.352506"
                        y3="-1.325339"
                        z3="-1.923535"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.890523"
                        y3="-3.031914"
                        z3="0.296019"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.943067"
                        y3="-1.882461"
                        z3="1.203476"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.326988"
                        y3="-2.314856"
                        z3="1.837464"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
               </bondArray>
               <formula concise="C15H21N2O2P2Re">
                  <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">488.32722199999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.2237,.702,2.3277;1.2101,1.5508,3.4196;-.0189,2.1376,3.7873;-1.154,1.8601,3.0734;-1.115,.965,1.9535;.1138,.4238,1.6026;-.0677,2.8041,4.6526;2.1238,1.7374,3.9838;-2.1173,2.2893,3.3552;-2.2572,.6563,1.2086;-3.2226,1.0528,1.5346;2.4936,.0206,1.897;2.4937,-1.0189,2.2712;3.3819,.5252,2.3071;-2.1318,-.7027,.077;2.5227,-.1379,.0542;.3659,-1.4572,-2.0704;.4406,-1.901,-3.1405;-1.0168,2.1925,-.7796;-3.2771,-.4052,-1.3247;-2.9075,-2.1293,.923;3.164,1.4803,-.5113;3.8977,-1.2934,-.2723;.5319,-2.4029,.4521;.7074,-3.4408,.9453;.2529,-.6917,-.3188;-.2955,1.3078,-.9835;-1.8791,3.3317,-.5593;3.2342,1.4772,-1.6087;4.1498,1.7101,-.0788;2.443,2.2564,-.2169;4.025,-1.3939,-1.3599;3.6294,-2.2802,.1314;4.8427,-.9509,.1767;-2.9229,3.0628,-.7774;-1.5647,4.1638,-1.205;-1.8168,3.6326,.4974;-2.8785,.3879,-1.9724;-4.281,-.124,-.9703;-3.3525,-1.3253,-1.9235;-2.8905,-3.0319,.296;-3.9431,-1.8825,1.2035;-2.327,-2.3149,1.8375;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</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">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</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">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</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">1353</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">reaction-18-minim_PROD_pbe0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">186</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">439</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2465.0151319302 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.945e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.031 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.052 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.109 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</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">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</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">1353</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">reaction-18-minim_PROD_pbe0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">186</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">439</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2442.0840625361 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.126e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.041 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.056 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="10">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 TightOPT Freq pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 600</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.203394"
                              y3="0.714509"
                              z3="2.338484"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.190111"
                              y3="1.561033"
                              z3="3.432424"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.047265"
                              y3="2.10785"
                              z3="3.832133"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.191603"
                              y3="1.788259"
                              z3="3.151464"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.151058"
                              y3="0.903893"
                              z3="2.022118"/>
                        <atom elementType="N"
                              id="a6"
                              x3="0.087855"
                              y3="0.413786"
                              z3="1.631228"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.095263"
                              y3="2.771247"
                              z3="4.700106"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.110297"
                              y3="1.771373"
                              z3="3.977319"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.161548"
                              y3="2.180012"
                              z3="3.46406"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.303559"
                              y3="0.554656"
                              z3="1.31115"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-3.274921"
                              y3="0.895138"
                              z3="1.681543"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.478715"
                              y3="0.05173"
                              z3="1.894009"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.497132"
                              y3="-0.985318"
                              z3="2.274159"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.363921"
                              y3="0.570574"
                              z3="2.292431"/>
                        <atom elementType="P"
                              id="a15"
                              x3="-2.156665"
                              y3="-0.750518"
                              z3="0.119232"/>
                        <atom elementType="P"
                              id="a16"
                              x3="2.494343"
                              y3="-0.12018"
                              z3="0.052609"/>
                        <atom elementType="C"
                              id="a17"
                              x3="0.334173"
                              y3="-1.462563"
                              z3="-2.052445"/>
                        <atom elementType="O"
                              id="a18"
                              x3="0.405466"
                              y3="-1.911227"
                              z3="-3.120698"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-0.922451"
                              y3="2.272936"
                              z3="-0.86674"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.327894"
                              y3="-0.420455"
                              z3="-1.251992"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-2.886135"
                              y3="-2.24128"
                              z3="0.898607"/>
                        <atom elementType="C"
                              id="a22"
                              x3="3.120105"
                              y3="1.499518"
                              z3="-0.525749"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.874674"
                              y3="-1.267438"
                              z3="-0.278227"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.510841"
                              y3="-2.399465"
                              z3="0.470227"/>
                        <atom elementType="O"
                              id="a25"
                              x3="0.688399"
                              y3="-3.436067"
                              z3="0.965152"/>
                        <atom elementType="Re"
                              id="a26"
                              x3="0.227951"
                              y3="-0.690702"
                              z3="-0.303594"/>
                        <atom elementType="N"
                              id="a27"
                              x3="-0.267842"
                              y3="1.328047"
                              z3="-1.019038"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.690871"
                              y3="3.489096"
                              z3="-0.723873"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.181549"
                              y3="1.491696"
                              z3="-1.62367"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.107851"
                              y3="1.737535"
                              z3="-0.1023"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.396548"
                              y3="2.272393"
                              z3="-0.228992"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.994453"
                              y3="-1.372618"
                              z3="-1.366217"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.616174"
                              y3="-2.253976"
                              z3="0.132566"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.820272"
                              y3="-0.915787"
                              z3="0.162101"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-2.753458"
                              y3="3.283856"
                              z3="-0.913188"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.32664"
                              y3="4.252322"
                              z3="-1.429027"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.588782"
                              y3="3.855759"
                              z3="0.307839"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.957993"
                              y3="0.41225"
                              z3="-1.865809"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.33361"
                              y3="-0.181741"
                              z3="-0.871795"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-3.387757"
                              y3="-1.313587"
                              z3="-1.891374"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.854602"
                              y3="-3.10807"
                              z3="0.221604"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.924546"
                              y3="-2.040095"
                              z3="1.203099"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.289718"
                              y3="-2.464863"
                              z3="1.793852"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.2034,.7145,2.3385;1.1901,1.561,3.4324;-.0473,2.1079,3.8321;-1.1916,1.7883,3.1515;-1.1511,.9039,2.0221;.0879,.4138,1.6312;-.0953,2.7712,4.7001;2.1103,1.7714,3.9773;-2.1615,2.18,3.4641;-2.3036,.5547,1.3112;-3.2749,.8951,1.6815;2.4787,.0517,1.894;2.4971,-.9853,2.2742;3.3639,.5706,2.2924;-2.1567,-.7505,.1192;2.4943,-.1202,.0526;.3342,-1.4626,-2.0524;.4055,-1.9112,-3.1207;-.9225,2.2729,-.8667;-3.3279,-.4205,-1.252;-2.8861,-2.2413,.8986;3.1201,1.4995,-.5257;3.8747,-1.2674,-.2782;.5108,-2.3995,.4702;.6884,-3.4361,.9652;.228,-.6907,-.3036;-.2678,1.328,-1.019;-1.6909,3.4891,-.7239;3.1815,1.4917,-1.6237;4.1079,1.7375,-.1023;2.3965,2.2724,-.229;3.9945,-1.3726,-1.3662;3.6162,-2.254,.1326;4.8203,-.9158,.1621;-2.7535,3.2839,-.9132;-1.3266,4.2523,-1.429;-1.5888,3.8558,.3078;-2.958,.4123,-1.8658;-4.3336,-.1817,-.8718;-3.3878,-1.3136,-1.8914;-2.8546,-3.1081,.2216;-3.9245,-2.0401,1.2031;-2.2897,-2.4649,1.7939;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.191173"
                              y3="0.750363"
                              z3="2.325614"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.17588"
                              y3="1.617169"
                              z3="3.403157"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.068425"
                              y3="2.141817"
                              z3="3.813064"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.214815"
                              y3="1.7809"
                              z3="3.15831"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.170737"
                              y3="0.882965"
                              z3="2.038366"/>
                        <atom elementType="N"
                              id="a6"
                              x3="0.073762"
                              y3="0.416206"
                              z3="1.635829"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.118173"
                              y3="2.823786"
                              z3="4.666563"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.099295"
                              y3="1.85789"
                              z3="3.929842"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.18825"
                              y3="2.157223"
                              z3="3.478422"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.326057"
                              y3="0.492957"
                              z3="1.356686"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-3.299524"
                              y3="0.799983"
                              z3="1.749374"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.472257"
                              y3="0.096976"
                              z3="1.886682"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.50627"
                              y3="-0.930849"
                              z3="2.290217"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.353171"
                              y3="0.636204"
                              z3="2.267255"/>
                        <atom elementType="P"
                              id="a15"
                              x3="-2.165951"
                              y3="-0.776613"
                              z3="0.131529"/>
                        <atom elementType="P"
                              id="a16"
                              x3="2.477743"
                              y3="-0.115494"
                              z3="0.051056"/>
                        <atom elementType="C"
                              id="a17"
                              x3="0.308551"
                              y3="-1.479408"
                              z3="-2.031771"/>
                        <atom elementType="O"
                              id="a18"
                              x3="0.374909"
                              y3="-1.935092"
                              z3="-3.097452"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-0.875942"
                              y3="2.269271"
                              z3="-0.840256"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.333994"
                              y3="-0.404171"
                              z3="-1.230857"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-2.885953"
                              y3="-2.311951"
                              z3="0.834824"/>
                        <atom elementType="C"
                              id="a22"
                              x3="3.100332"
                              y3="1.491994"
                              z3="-0.564286"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.857604"
                              y3="-1.267561"
                              z3="-0.263179"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.5012"
                              y3="-2.399445"
                              z3="0.495021"/>
                        <atom elementType="O"
                              id="a25"
                              x3="0.684638"
                              y3="-3.432438"
                              z3="0.994718"/>
                        <atom elementType="Re"
                              id="a26"
                              x3="0.210105"
                              y3="-0.69896"
                              z3="-0.286752"/>
                        <atom elementType="N"
                              id="a27"
                              x3="-0.274721"
                              y3="1.292055"
                              z3="-0.991412"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.586643"
                              y3="3.518504"
                              z3="-0.690658"/>
                        <atom elementType="H"
                              id="a29"
                              x3="3.150428"
                              y3="1.464314"
                              z3="-1.662552"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.092994"
                              y3="1.734878"
                              z3="-0.155526"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.382467"
                              y3="2.272128"
                              z3="-0.273273"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.972069"
                              y3="-1.394888"
                              z3="-1.349377"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.60198"
                              y3="-2.245694"
                              z3="0.168962"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.804765"
                              y3="-0.906004"
                              z3="0.165535"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-2.66452"
                              y3="3.350981"
                              z3="-0.824512"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.229913"
                              y3="4.252693"
                              z3="-1.428123"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.418914"
                              y3="3.902884"
                              z3="0.326237"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-2.973664"
                              y3="0.463317"
                              z3="-1.800746"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.344767"
                              y3="-0.198081"
                              z3="-0.845612"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-3.376393"
                              y3="-1.267241"
                              z3="-1.911832"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.84638"
                              y3="-3.141726"
                              z3="0.112744"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.927554"
                              y3="-2.137551"
                              z3="1.145075"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.290261"
                              y3="-2.580776"
                              z3="1.717881"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.1912,.7504,2.3256;1.1759,1.6172,3.4032;-.0684,2.1418,3.8131;-1.2148,1.7809,3.1583;-1.1707,.883,2.0384;.0738,.4162,1.6358;-.1182,2.8238,4.6666;2.0993,1.8579,3.9298;-2.1883,2.1572,3.4784;-2.3261,.493,1.3567;-3.2995,.8,1.7494;2.4723,.097,1.8867;2.5063,-.9308,2.2902;3.3532,.6362,2.2673;-2.166,-.7766,.1315;2.4777,-.1155,.0511;.3086,-1.4794,-2.0318;.3749,-1.9351,-3.0975;-.8759,2.2693,-.8403;-3.334,-.4042,-1.2309;-2.886,-2.312,.8348;3.1003,1.492,-.5643;3.8576,-1.2676,-.2632;.5012,-2.3994,.495;.6846,-3.4324,.9947;.2101,-.699,-.2868;-.2747,1.2921,-.9914;-1.5866,3.5185,-.6907;3.1504,1.4643,-1.6626;4.093,1.7349,-.1555;2.3825,2.2721,-.2733;3.9721,-1.3949,-1.3494;3.602,-2.2457,.169;4.8048,-.906,.1655;-2.6645,3.351,-.8245;-1.2299,4.2527,-1.4281;-1.4189,3.9029,.3262;-2.9737,.4633,-1.8007;-4.3448,-.1981,-.8456;-3.3764,-1.2672,-1.9118;-2.8464,-3.1417,.1127;-3.9276,-2.1376,1.1451;-2.2903,-2.5808,1.7179;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.183147"
                              y3="0.780414"
                              z3="2.321962"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.165589"
                              y3="1.670949"
                              z3="3.379378"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.085921"
                              y3="2.17485"
                              z3="3.798071"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.232968"
                              y3="1.768938"
                              z3="3.172882"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.185851"
                              y3="0.847173"
                              z3="2.070391"/>
                        <atom elementType="N"
                              id="a6"
                              x3="0.064187"
                              y3="0.406595"
                              z3="1.655353"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.138278"
                              y3="2.880117"
                              z3="4.632365"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.091616"
                              y3="1.94603"
                              z3="3.88421"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.209371"
                              y3="2.132477"
                              z3="3.498257"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.340962"
                              y3="0.417955"
                              z3="1.41656"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-3.31486"
                              y3="0.702392"
                              z3="1.823657"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.470773"
                              y3="0.139231"
                              z3="1.884501"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.521998"
                              y3="-0.8785"
                              z3="2.311366"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.347079"
                              y3="0.699112"
                              z3="2.245161"/>
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                              x3="-2.175846"
                              y3="-0.810248"
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                              x3="2.463149"
                              y3="-0.111834"
                              z3="0.055309"/>
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                              y3="-1.487561"
                              z3="-2.011158"/>
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                              x3="0.329158"
                              y3="-1.944908"
                              z3="-3.076762"/>
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                              id="a19"
                              x3="-0.834905"
                              y3="2.288583"
                              z3="-0.827985"/>
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                              x3="-3.343238"
                              y3="-0.384473"
                              z3="-1.191162"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-2.883504"
                              y3="-2.394418"
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                        <atom elementType="C"
                              id="a22"
                              x3="3.084447"
                              y3="1.483155"
                              z3="-0.594367"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.840391"
                              y3="-1.269527"
                              z3="-0.248301"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.494109"
                              y3="-2.414478"
                              z3="0.520311"/>
                        <atom elementType="O"
                              id="a25"
                              x3="0.684846"
                              y3="-3.447301"
                              z3="1.017043"/>
                        <atom elementType="Re"
                              id="a26"
                              x3="0.190548"
                              y3="-0.706908"
                              z3="-0.26302"/>
                        <atom elementType="N"
                              id="a27"
                              x3="-0.289819"
                              y3="1.275434"
                              z3="-0.941219"/>
                        <atom elementType="C"
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                              x3="-1.493047"
                              y3="3.567805"
                              z3="-0.699763"/>
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                              x3="3.121705"
                              y3="1.438942"
                              z3="-1.692631"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.083087"
                              y3="1.7267"
                              z3="-0.201042"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.375495"
                              y3="2.272024"
                              z3="-0.305442"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.947276"
                              y3="-1.416254"
                              z3="-1.332816"/>
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                              id="a33"
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                              y3="-2.239674"
                              z3="0.202773"/>
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                              id="a34"
                              x3="4.790413"
                              y3="-0.900973"
                              z3="0.167942"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-2.578739"
                              y3="3.436943"
                              z3="-0.814674"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.12321"
                              y3="4.273485"
                              z3="-1.456752"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.294555"
                              y3="3.969767"
                              z3="0.30536"/>
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                              id="a38"
                              x3="-2.99433"
                              y3="0.521543"
                              z3="-1.705489"/>
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                              id="a39"
                              x3="-4.357169"
                              y3="-0.213612"
                              z3="-0.79777"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-3.371109"
                              y3="-1.207685"
                              z3="-1.920839"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.83391"
                              y3="-3.171645"
                              z3="-0.013607"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.929276"
                              y3="-2.255392"
                              z3="1.07891"/>
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                              id="a43"
                              x3="-2.288305"
                              y3="-2.721705"
                              z3="1.627421"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.1831,.7804,2.322;1.1656,1.6709,3.3794;-.0859,2.1749,3.7981;-1.233,1.7689,3.1729;-1.1859,.8472,2.0704;.0642,.4066,1.6554;-.1383,2.8801,4.6324;2.0916,1.946,3.8842;-2.2094,2.1325,3.4983;-2.341,.418,1.4166;-3.3149,.7024,1.8237;2.4708,.1392,1.8845;2.522,-.8785,2.3114;3.3471,.6991,2.2452;-2.1758,-.8102,.1564;2.4631,-.1118,.0553;.2732,-1.4876,-2.0112;.3292,-1.9449,-3.0768;-.8349,2.2886,-.828;-3.3432,-.3845,-1.1912;-2.8835,-2.3944,.764;3.0844,1.4832,-.5944;3.8404,-1.2695,-.2483;.4941,-2.4145,.5203;.6848,-3.4473,1.017;.1905,-.7069,-.263;-.2898,1.2754,-.9412;-1.493,3.5678,-.6998;3.1217,1.4389,-1.6926;4.0831,1.7267,-.201;2.3755,2.272,-.3054;3.9473,-1.4163,-1.3328;3.587,-2.2397,.2028;4.7904,-.901,.1679;-2.5787,3.4369,-.8147;-1.1232,4.2735,-1.4568;-1.2946,3.9698,.3054;-2.9943,.5215,-1.7055;-4.3572,-.2136,-.7978;-3.3711,-1.2077,-1.9208;-2.8339,-3.1716,-.0136;-3.9293,-2.2554,1.0789;-2.2883,-2.7217,1.6274;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                        <atom elementType="H"
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                        <atom elementType="H"
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                              y3="2.089165"
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                        <atom elementType="C"
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                              x3="3.826077"
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                        <atom elementType="Re"
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                              x3="0.174156"
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                              y3="-2.228023"
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                              id="a34"
                              x3="4.778694"
                              y3="-0.88867"
                              z3="0.165899"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-2.484701"
                              y3="3.526685"
                              z3="-0.847658"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.012188"
                              y3="4.28367"
                              z3="-1.543154"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.161247"
                              y3="4.053824"
                              z3="0.229922"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.023175"
                              y3="0.576414"
                              z3="-1.594147"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.375093"
                              y3="-0.228947"
                              z3="-0.736106"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-3.377651"
                              y3="-1.14334"
                              z3="-1.917016"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.830236"
                              y3="-3.187526"
                              z3="-0.127934"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.93769"
                              y3="-2.36254"
                              z3="1.019689"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.294311"
                              y3="-2.854732"
                              z3="1.542395"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.1755,.8015,2.3273;1.1533,1.7104,3.3682;-.1053,2.1903,3.7976;-1.2508,1.7425,3.1999;-1.1988,.8017,2.1124;.0567,.3889,1.6845;-.1628,2.9111,4.6182;2.0798,2.0162,3.8541;-2.2307,2.0892,3.5332;-2.3526,.3365,1.4849;-3.3261,.6094,1.9005;2.4704,.1764,1.8846;2.5412,-.8323,2.3297;3.3412,.7558,2.2269;-2.1895,-.8469,.1889;2.4494,-.1038,.0603;.2396,-1.4898,-1.9907;.2835,-1.9459,-3.0574;-.7886,2.3104,-.841;-3.3596,-.3652,-1.1392;-2.8884,-2.4685,.7029;3.0667,1.4823,-.6163;3.8261,-1.2635,-.2388;.4966,-2.4243,.5381;.698,-3.457,1.0281;.1742,-.7144,-.2392;-.3091,1.2598,-.8875;-1.3926,3.6196,-.7547;3.0905,1.4275,-1.7143;4.0714,1.725,-.2378;2.3666,2.2781,-.3249;3.925,-1.4242,-1.3221;3.577,-2.228,.2265;4.7787,-.8887,.1659;-2.4847,3.5267,-.8477;-1.0122,4.2837,-1.5432;-1.1612,4.0538,.2299;-3.0232,.5764,-1.5941;-4.3751,-.2289,-.7361;-3.3777,-1.1433,-1.917;-2.8302,-3.1875,-.1279;-3.9377,-2.3625,1.0197;-2.2943,-2.8547,1.5424;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.169412"
                              y3="0.808506"
                              z3="2.339047"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.143196"
                              y3="1.722907"
                              z3="3.374855"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.119645"
                              y3="2.179675"
                              z3="3.817711"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.263227"
                              y3="1.706968"
                              z3="3.236358"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.206768"
                              y3="0.763543"
                              z3="2.151457"/>
                        <atom elementType="N"
                              id="a6"
                              x3="0.051348"
                              y3="0.371503"
                              z3="1.712284"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.181243"
                              y3="2.902551"
                              z3="4.636118"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.069229"
                              y3="2.046594"
                              z3="3.849842"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.245573"
                              y3="2.036753"
                              z3="3.579517"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.359411"
                              y3="0.275367"
                              z3="1.541186"/>
                        <atom elementType="H"
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                              x3="-3.332377"
                              y3="0.5455"
                              z3="1.96005"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.469514"
                              y3="0.200302"
                              z3="1.88581"/>
                        <atom elementType="H"
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                              x3="2.559167"
                              y3="-0.8034"
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                        <atom elementType="H"
                              id="a14"
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                              y3="0.794566"
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                              y3="-0.871368"
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                              y3="-0.092993"
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                              y3="-1.486451"
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                              x3="0.254034"
                              y3="-1.939849"
                              z3="-3.044392"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-0.754851"
                              y3="2.326332"
                              z3="-0.876567"/>
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                              x3="-3.371203"
                              y3="-0.349177"
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                              id="a21"
                              x3="-2.896092"
                              y3="-2.509783"
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                        <atom elementType="C"
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                              x3="3.049375"
                              y3="1.488777"
                              z3="-0.628593"/>
                        <atom elementType="C"
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                              x3="3.814536"
                              y3="-1.25216"
                              z3="-0.235823"/>
                        <atom elementType="C"
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                              x3="0.507549"
                              y3="-2.430763"
                              z3="0.548912"/>
                        <atom elementType="O"
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                              x3="0.720177"
                              y3="-3.46362"
                              z3="1.032729"/>
                        <atom elementType="Re"
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                              x3="0.164347"
                              y3="-0.717693"
                              z3="-0.221745"/>
                        <atom elementType="N"
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                              x3="-0.330251"
                              y3="1.251668"
                              z3="-0.854847"/>
                        <atom elementType="C"
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                              x3="-1.316419"
                              y3="3.657379"
                              z3="-0.837084"/>
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                              id="a29"
                              x3="3.058808"
                              y3="1.430604"
                              z3="-1.726655"/>
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                              x3="4.059899"
                              y3="1.728691"
                              z3="-0.264028"/>
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                              id="a31"
                              x3="2.357382"
                              y3="2.28905"
                              z3="-0.3298"/>
                        <atom elementType="H"
                              id="a32"
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                              y3="-1.419455"
                              z3="-1.318577"/>
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                              y3="-2.214331"
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                              id="a34"
                              x3="4.768821"
                              y3="-0.8735"
                              z3="0.16132"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-2.411682"
                              y3="3.596702"
                              z3="-0.921695"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.922622"
                              y3="4.280856"
                              z3="-1.651904"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.066188"
                              y3="4.122589"
                              z3="0.128398"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.047046"
                              y3="0.617996"
                              z3="-1.504442"/>
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                              id="a39"
                              x3="-4.388602"
                              y3="-0.243367"
                              z3="-0.689024"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-3.379426"
                              y3="-1.09006"
                              z3="-1.910195"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.835145"
                              y3="-3.1875"
                              z3="-0.194284"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.946279"
                              y3="-2.421384"
                              z3="0.989239"/>
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                              id="a43"
                              x3="-2.302479"
                              y3="-2.935009"
                              z3="1.491226"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.1694,.8085,2.339;1.1432,1.7229,3.3749;-.1196,2.1797,3.8177;-1.2632,1.707,3.2364;-1.2068,.7635,2.1515;.0513,.3715,1.7123;-.1812,2.9026,4.6361;2.0692,2.0466,3.8498;-2.2456,2.0368,3.5795;-2.3594,.2754,1.5412;-3.3324,.5455,1.9601;2.4695,.2003,1.8858;2.5592,-.8034,2.3389;3.3352,.7946,2.2155;-2.1988,-.8714,.2164;2.4371,-.093,.0634;.2189,-1.4865,-1.9761;.254,-1.9398,-3.0444;-.7549,2.3263,-.8766;-3.3712,-.3492,-1.0969;-2.8961,-2.5098,.6705;3.0494,1.4888,-.6286;3.8145,-1.2522,-.2358;.5075,-2.4308,.5489;.7202,-3.4636,1.0327;.1643,-.7177,-.2217;-.3303,1.2517,-.8548;-1.3164,3.6574,-.8371;3.0588,1.4306,-1.7267;4.0599,1.7287,-.264;2.3574,2.2891,-.3298;3.9077,-1.4195,-1.3186;3.5697,-2.2143,.2367;4.7688,-.8735,.1613;-2.4117,3.5967,-.9217;-.9226,4.2809,-1.6519;-1.0662,4.1226,.1284;-3.047,.618,-1.5044;-4.3886,-.2434,-.689;-3.3794,-1.0901,-1.9102;-2.8351,-3.1875,-.1943;-3.9463,-2.4214,.9892;-2.3025,-2.935,1.4912;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              y3="0.802604"
                              z3="2.35006"/>
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                              id="a2"
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                        <atom elementType="C"
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                              x3="-1.266559"
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                        <atom elementType="C"
                              id="a5"
                              x3="-1.209557"
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                        <atom elementType="N"
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                              x3="0.048344"
                              y3="0.363251"
                              z3="1.72593"/>
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                              x3="-0.184968"
                              y3="2.867583"
                              z3="4.67248"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.06623"
                              y3="2.03305"
                              z3="3.867615"/>
                        <atom elementType="H"
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                              x3="-2.249317"
                              y3="1.999572"
                              z3="3.617222"/>
                        <atom elementType="C"
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                              x3="-2.362818"
                              y3="0.256152"
                              z3="1.565404"/>
                        <atom elementType="H"
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                              x3="-3.335311"
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                              z3="1.984296"/>
                        <atom elementType="C"
                              id="a12"
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               </module>
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                        <atom elementType="H"
                              id="a40"
                              x3="-3.373792"
                              y3="-1.069841"
                              z3="-1.876903"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.867998"
                              y3="-3.187915"
                              z3="-0.130431"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.945888"
                              y3="-2.39662"
                              z3="1.072024"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.296228"
                              y3="-2.916409"
                              z3="1.541835"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.1659,.7686,2.3858;1.1452,1.6282,3.4678;-.1136,2.055,3.9481;-1.2613,1.6078,3.355;-1.2116,.7216,2.2236;.0423,.3573,1.7499;-.1693,2.7318,4.8053;2.0746,1.932,3.9495;-2.2417,1.9121,3.7256;-2.3695,.2475,1.6112;-3.3393,.5048,2.0445;2.4665,.192,1.8957;2.5826,-.8223,2.3181;3.3273,.7914,2.2291;-2.2103,-.8683,.2586;2.4161,-.0558,.0667;.1949,-1.4335,-1.9721;.2184,-1.8699,-3.0479;-.7217,2.3485,-1.017;-3.3883,-.3448,-1.0494;-2.9054,-2.5001,.7279;3.0152,1.5421,-.5984;3.7969,-1.2021,-.2686;.5236,-2.413,.5336;.7533,-3.4497,1.0008;.1487,-.6915,-.2059;-.3577,1.2625,-.8607;-1.2347,3.6952,-1.1435;3.0021,1.5096,-1.6976;4.0331,1.7732,-.2493;2.3304,2.3355,-.2662;3.8841,-1.3446,-1.3555;3.5601,-2.1758,.1839;4.7524,-.8281,.1301;-2.2828,3.6669,-1.4765;-.6447,4.275,-1.8678;-1.1916,4.1912,-.1625;-3.0858,.6374,-1.4366;-4.4108,-.2733,-.6469;-3.3738,-1.0698,-1.8769;-2.868,-3.1879,-.1304;-3.9459,-2.3966,1.072;-2.2962,-2.9164,1.5418;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.167714"
                              y3="0.760953"
                              z3="2.396457"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.149533"
                              y3="1.60994"
                              z3="3.486708"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.108309"
                              y3="2.032798"
                              z3="3.973278"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.257035"
                              y3="1.590888"
                              z3="3.378572"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.210078"
                              y3="0.713726"
                              z3="2.239835"/>
                        <atom elementType="N"
                              id="a6"
                              x3="0.042965"
                              y3="0.355797"
                              z3="1.758662"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.162176"
                              y3="2.702418"
                              z3="4.836268"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.080136"
                              y3="1.909579"
                              z3="3.968693"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.236767"
                              y3="1.892232"
                              z3="3.753581"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.369189"
                              y3="0.242368"
                              z3="1.62802"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-3.337995"
                              y3="0.491528"
                              z3="2.068403"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.467409"
                              y3="0.188712"
                              z3="1.898999"/>
                        <atom elementType="H"
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                              x3="2.58604"
                              y3="-0.827987"
                              z3="2.315051"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.328652"
                              y3="0.787079"
                              z3="2.233271"/>
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                              x3="-2.213221"
                              y3="-0.866679"
                              z3="0.269762"/>
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                              id="a16"
                              x3="2.411816"
                              y3="-0.049144"
                              z3="0.069144"/>
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                              x3="0.183655"
                              y3="-1.421084"
                              z3="-1.969934"/>
                        <atom elementType="O"
                              id="a18"
                              x3="0.201959"
                              y3="-1.85173"
                              z3="-3.048128"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-0.71828"
                              y3="2.349928"
                              z3="-1.039336"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.39411"
                              y3="-0.33862"
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                        <atom elementType="C"
                              id="a21"
                              x3="-2.905768"
                              y3="-2.502123"
                              z3="0.734384"/>
                        <atom elementType="C"
                              id="a22"
                              x3="3.005281"
                              y3="1.553985"
                              z3="-0.588648"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.79414"
                              y3="-1.190056"
                              z3="-0.277837"/>
                        <atom elementType="C"
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                              x3="0.522724"
                              y3="-2.411052"
                              z3="0.530504"/>
                        <atom elementType="O"
                              id="a25"
                              x3="0.756073"
                              y3="-3.449207"
                              z3="0.99255"/>
                        <atom elementType="Re"
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                              x3="0.143364"
                              y3="-0.686363"
                              z3="-0.200358"/>
                        <atom elementType="N"
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                              x3="-0.36044"
                              y3="1.265843"
                              z3="-0.858188"/>
                        <atom elementType="C"
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                              x3="-1.218832"
                              y3="3.696132"
                              z3="-1.212343"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.990233"
                              y3="1.5271"
                              z3="-1.687957"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.023197"
                              y3="1.786297"
                              z3="-0.240368"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.318824"
                              y3="2.343632"
                              z3="-0.250711"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.878415"
                              y3="-1.325908"
                              z3="-1.365754"/>
                        <atom elementType="H"
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                              x3="3.561104"
                              y3="-2.166918"
                              z3="0.1697"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.749878"
                              y3="-0.816024"
                              z3="0.120291"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-2.223651"
                              y3="3.669032"
                              z3="-1.659122"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.554295"
                              y3="4.281905"
                              z3="-1.863682"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.283563"
                              y3="4.18618"
                              z3="-0.229496"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.092933"
                              y3="0.645495"
                              z3="-1.416493"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.416614"
                              y3="-0.269611"
                              z3="-0.629998"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-3.378563"
                              y3="-1.060892"
                              z3="-1.862891"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.874004"
                              y3="-3.191053"
                              z3="-0.123103"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.944366"
                              y3="-2.397518"
                              z3="1.084229"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.29288"
                              y3="-2.918061"
                              z3="1.545765"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.1677,.761,2.3965;1.1495,1.6099,3.4867;-.1083,2.0328,3.9733;-1.257,1.5909,3.3786;-1.2101,.7137,2.2398;.043,.3558,1.7587;-.1622,2.7024,4.8363;2.0801,1.9096,3.9687;-2.2368,1.8922,3.7536;-2.3692,.2424,1.628;-3.338,.4915,2.0684;2.4674,.1887,1.899;2.586,-.828,2.3151;3.3287,.7871,2.2333;-2.2132,-.8667,.2698;2.4118,-.0491,.0691;.1837,-1.4211,-1.9699;.202,-1.8517,-3.0481;-.7183,2.3499,-1.0393;-3.3941,-.3386,-1.033;-2.9058,-2.5021,.7344;3.0053,1.554,-.5886;3.7941,-1.1901,-.2778;.5227,-2.4111,.5305;.7561,-3.4492,.9926;.1434,-.6864,-.2004;-.3604,1.2658,-.8582;-1.2188,3.6961,-1.2123;2.9902,1.5271,-1.688;4.0232,1.7863,-.2404;2.3188,2.3436,-.2507;3.8784,-1.3259,-1.3658;3.5611,-2.1669,.1697;4.7499,-.816,.1203;-2.2237,3.669,-1.6591;-.5543,4.2819,-1.8637;-1.2836,4.1862,-.2295;-3.0929,.6455,-1.4165;-4.4166,-.2696,-.63;-3.3786,-1.0609,-1.8629;-2.874,-3.1911,-.1231;-3.9444,-2.3975,1.0842;-2.2929,-2.9181,1.5458;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              y3="0.757018"
                              z3="2.403359"/>
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                        <atom elementType="C"
                              id="a4"
                              x3="-1.252808"
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                        <atom elementType="C"
                              id="a5"
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                        <atom elementType="N"
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                              x3="0.044771"
                              y3="0.353478"
                              z3="1.766046"/>
                        <atom elementType="H"
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                              x3="-0.156119"
                              y3="2.688385"
                              z3="4.852825"/>
                        <atom elementType="H"
                              id="a8"
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                              y3="1.899971"
                              z3="3.978073"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.23205"
                              y3="1.880174"
                              z3="3.771402"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.36777"
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                              z3="1.641924"/>
                        <atom elementType="H"
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                              z3="2.086787"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.469215"
                              y3="0.186997"
                              z3="1.90112"/>
                        <atom elementType="H"
                              id="a13"
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                              y3="-0.830697"
                              z3="2.31443"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.331066"
                              y3="0.784793"
                              z3="2.234847"/>
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                              id="a15"
                              x3="-2.215434"
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                              id="a16"
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                              y3="-0.045896"
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                        <atom elementType="C"
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                              y3="-1.413892"
                              z3="-1.967199"/>
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                        <atom elementType="H"
                              id="a40"
                              x3="-3.4007"
                              y3="-1.025178"
                              z3="-1.83551"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.875751"
                              y3="-3.18231"
                              z3="-0.137822"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.94432"
                              y3="-2.418732"
                              z3="1.089485"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.289655"
                              y3="-2.944145"
                              z3="1.534841"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.1763,.7557,2.408;1.1631,1.6039,3.4988;-.0931,2.0197,3.9957;-1.2441,1.5727,3.4095;-1.2019,.6985,2.2687;.0489,.3463,1.7779;-.1437,2.6878,4.86;2.096,1.9057,3.9748;-2.2223,1.8689,3.7926;-2.3641,.2238,1.6653;-3.3305,.472,2.1115;2.4738,.1861,1.9004;2.5947,-.831,2.3147;3.3372,.7841,2.23;-2.2189,-.8688,.2943;2.4048,-.0454,.0709;.1588,-1.4092,-1.962;.1647,-1.8297,-3.0445;-.725,2.3463,-1.0575;-3.4117,-.3208,-.9903;-2.9063,-2.5124,.7347;2.9846,1.5652,-.5822;3.7901,-1.1774,-.2921;.5233,-2.4137,.53;.7655,-3.455,.9805;.1358,-.6851,-.1881;-.3661,1.2678,-.8468;-1.1955,3.692,-1.3041;2.9543,1.5489,-1.6814;4.0068,1.7967,-.2461;2.3011,2.3494,-.2258;3.8662,-1.3077,-1.3813;3.5657,-2.1577,.1525;4.7469,-.8004,.1005;-1.9096,3.697,-2.1405;-.3548,4.3573,-1.55;-1.7012,4.0722,-.4041;-3.1182,.6733,-1.3532;-4.431,-.2632,-.5774;-3.4007,-1.0252,-1.8355;-2.8758,-3.1823,-.1378;-3.9443,-2.4187,1.0895;-2.2897,-2.9441,1.5348;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="1.177287"
                              y3="0.754747"
                              z3="2.407559"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.165092"
                              y3="1.602322"
                              z3="3.498861"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.09041"
                              y3="2.01847"
                              z3="3.997006"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.242152"
                              y3="1.572771"
                              z3="3.411223"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.201114"
                              y3="0.699755"
                              z3="2.269422"/>
                        <atom elementType="N"
                              id="a6"
                              x3="0.049005"
                              y3="0.346649"
                              z3="1.777862"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.139939"
                              y3="2.685777"
                              z3="4.862035"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.098543"
                              y3="1.903353"
                              z3="3.974428"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.219862"
                              y3="1.869109"
                              z3="3.795376"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.363927"
                              y3="0.226437"
                              z3="1.666113"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-3.329919"
                              y3="0.475909"
                              z3="2.112536"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.474211"
                              y3="0.184807"
                              z3="1.899099"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.594956"
                              y3="-0.832702"
                              z3="2.312506"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.337887"
                              y3="0.782268"
                              z3="2.228688"/>
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                              x3="-2.219206"
                              y3="-0.867848"
                              z3="0.296149"/>
                        <atom elementType="P"
                              id="a16"
                              x3="2.404221"
                              y3="-0.045203"
                              z3="0.069297"/>
                        <atom elementType="C"
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                              x3="0.157891"
                              y3="-1.410034"
                              z3="-1.961505"/>
                        <atom elementType="O"
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                              x3="0.163601"
                              y3="-1.83154"
                              z3="-3.04356"/>
                        <atom elementType="C"
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                              x3="-0.726808"
                              y3="2.345988"
                              z3="-1.05916"/>
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                              id="a20"
                              x3="-3.412745"
                              y3="-0.3220"
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                        <atom elementType="C"
                              id="a21"
                              x3="-2.906351"
                              y3="-2.510442"
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                        <atom elementType="C"
                              id="a22"
                              x3="2.983651"
                              y3="1.565999"
                              z3="-0.582594"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.78923"
                              y3="-1.177236"
                              z3="-0.295116"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.523944"
                              y3="-2.41293"
                              z3="0.530706"/>
                        <atom elementType="O"
                              id="a25"
                              x3="0.766967"
                              y3="-3.45418"
                              z3="0.980627"/>
                        <atom elementType="Re"
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                              x3="0.135255"
                              y3="-0.684753"
                              z3="-0.188056"/>
                        <atom elementType="N"
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                              x3="-0.367476"
                              y3="1.267639"
                              z3="-0.848325"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.196484"
                              y3="3.691591"
                              z3="-1.307534"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.95082"
                              y3="1.55164"
                              z3="-1.6817"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.006722"
                              y3="1.796458"
                              z3="-0.248316"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.301341"
                              y3="2.349853"
                              z3="-0.223208"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.864983"
                              y3="-1.306602"
                              z3="-1.384453"/>
                        <atom elementType="H"
                              id="a33"
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                              y3="-2.157805"
                              z3="0.148723"/>
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                              id="a34"
                              x3="4.746308"
                              y3="-0.800833"
                              z3="0.097481"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-1.84213"
                              y3="3.710438"
                              z3="-2.197687"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.348371"
                              y3="4.373111"
                              z3="-1.468772"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.776596"
                              y3="4.041616"
                              z3="-0.440795"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.119886"
                              y3="0.67178"
                              z3="-1.353233"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.431384"
                              y3="-0.264162"
                              z3="-0.574401"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-3.403136"
                              y3="-1.027294"
                              z3="-1.833221"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.874959"
                              y3="-3.179947"
                              z3="-0.133387"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.944399"
                              y3="-2.417404"
                              z3="1.094097"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.28938"
                              y3="-2.942057"
                              z3="1.539402"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.1773,.7547,2.4076;1.1651,1.6023,3.4989;-.0904,2.0185,3.997;-1.2422,1.5728,3.4112;-1.2011,.6998,2.2694;.049,.3466,1.7779;-.1399,2.6858,4.862;2.0985,1.9034,3.9744;-2.2199,1.8691,3.7954;-2.3639,.2264,1.6661;-3.3299,.4759,2.1125;2.4742,.1848,1.8991;2.595,-.8327,2.3125;3.3379,.7823,2.2287;-2.2192,-.8678,.2961;2.4042,-.0452,.0693;.1579,-1.41,-1.9615;.1636,-1.8315,-3.0436;-.7268,2.346,-1.0592;-3.4127,-.322,-.9888;-2.9064,-2.5104,.7395;2.9837,1.566,-.5826;3.7892,-1.1772,-.2951;.5239,-2.4129,.5307;.767,-3.4542,.9806;.1353,-.6848,-.1881;-.3675,1.2676,-.8483;-1.1965,3.6916,-1.3075;2.9508,1.5516,-1.6817;4.0067,1.7965,-.2483;2.3013,2.3499,-.2232;3.865,-1.3066,-1.3845;3.5648,-2.1578,.1487;4.7463,-.8008,.0975;-1.8421,3.7104,-2.1977;-.3484,4.3731,-1.4688;-1.7766,4.0416,-.4408;-3.1199,.6718,-1.3532;-4.4314,-.2642,-.5744;-3.4031,-1.0273,-1.8332;-2.875,-3.1799,-.1334;-3.9444,-2.4174,1.0941;-2.2894,-2.9421,1.5394;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              y3="0.75422"
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                        <atom elementType="C"
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                              x3="-1.238561"
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                        <atom elementType="C"
                              id="a5"
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                              y3="0.34909"
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                              x3="-0.1334"
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                              z3="4.859752"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.102859"
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                              z3="3.971199"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.215508"
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                              z3="3.792817"/>
                        <atom elementType="C"
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                              x3="-2.363533"
                              y3="0.236033"
                              z3="1.661524"/>
                        <atom elementType="H"
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                              x3="-3.328766"
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                        <atom elementType="C"
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                              x3="2.474844"
                              y3="0.182337"
                              z3="1.895589"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.594523"
                              y3="-0.835756"
                              z3="2.307826"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.339248"
                              y3="0.77852"
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                              x3="-2.218938"
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                              y3="-0.046344"
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                              y3="-1.414682"
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                     <formula concise="C15H21N2O2P2Re">
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                     </formula>
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                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
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               </module>
               <module cmlx:templateRef="geometry">
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                              z3="-0.581154"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-3.406126"
                              y3="-1.049541"
                              z3="-1.8295"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.875541"
                              y3="-3.18451"
                              z3="-0.110932"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.94504"
                              y3="-2.406816"
                              z3="1.106802"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.290146"
                              y3="-2.926708"
                              z3="1.558537"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.179,.7554,2.4017;1.1687,1.6017,3.4939;-.0857,2.0228,3.9905;-1.2384,1.5828,3.4022;-1.1994,.7099,2.2603;.0499,.3519,1.7706;-.1337,2.6897,4.856;2.1027,1.8995,3.9705;-2.2155,1.8834,3.7847;-2.3634,.242,1.6544;-3.3287,.4912,2.1026;2.4747,.1832,1.8931;2.5944,-.835,2.3051;3.3393,.7792,2.2231;-2.2192,-.8653,.2942;2.4043,-.0467,.0631;.1593,-1.42,-1.9617;.1672,-1.849,-3.0408;-.7275,2.346,-1.0498;-3.4119,-.3316,-.9957;-2.9069,-2.5042,.7535;2.9846,1.5639,-.5894;3.7882,-1.1798,-.3019;.5237,-2.4122,.5328;.7669,-3.4527,.9845;.1348,-.6865,-.1916;-.3704,1.2641,-.854;-1.204,3.6922,-1.2804;2.9539,1.5482,-1.6885;4.0067,1.7956,-.2532;2.3008,2.3477,-.2327;3.8634,-1.3097,-1.3912;3.563,-2.16,.1425;4.7458,-.804,.09;-1.685,3.7613,-2.2669;-.3711,4.4093,-1.2392;-1.9388,3.9557,-.505;-3.1149,.6549,-1.376;-4.4298,-.2636,-.5812;-3.4061,-1.0495,-1.8295;-2.8755,-3.1845,-.1109;-3.945,-2.4068,1.1068;-2.2901,-2.9267,1.5585;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="1.179193"
                              y3="0.756565"
                              z3="2.400565"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.168733"
                              y3="1.60452"
                              z3="3.491621"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.085901"
                              y3="2.025384"
                              z3="3.988008"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.238442"
                              y3="1.58378"
                              z3="3.400674"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.199242"
                              y3="0.709545"
                              z3="2.259783"/>
                        <atom elementType="N"
                              id="a6"
                              x3="0.050224"
                              y3="0.351424"
                              z3="1.770368"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.134088"
                              y3="2.69338"
                              z3="4.852573"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.102687"
                              y3="1.903419"
                              z3="3.967528"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.215599"
                              y3="1.884265"
                              z3="3.78304"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.363136"
                              y3="0.240509"
                              z3="1.654657"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-3.328543"
                              y3="0.490136"
                              z3="2.102343"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.475009"
                              y3="0.184224"
                              z3="1.892287"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.59478"
                              y3="-0.833489"
                              z3="2.30552"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.339561"
                              y3="0.780643"
                              z3="2.221483"/>
                        <atom elementType="P"
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                              x3="-2.219492"
                              y3="-0.866319"
                              z3="0.294244"/>
                        <atom elementType="P"
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                              x3="2.404033"
                              y3="-0.047339"
                              z3="0.062589"/>
                        <atom elementType="C"
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                              x3="0.158615"
                              y3="-1.421445"
                              z3="-1.961605"/>
                        <atom elementType="O"
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                              x3="0.166204"
                              y3="-1.850459"
                              z3="-3.040656"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-0.727099"
                              y3="2.345494"
                              z3="-1.0478"/>
                        <atom elementType="C"
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                              x3="-3.412576"
                              y3="-0.331978"
                              z3="-0.995148"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-2.907052"
                              y3="-2.505306"
                              z3="0.753176"/>
                        <atom elementType="C"
                              id="a22"
                              x3="2.98361"
                              y3="1.56287"
                              z3="-0.591357"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.788301"
                              y3="-1.180196"
                              z3="-0.301797"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.523549"
                              y3="-2.413171"
                              z3="0.533048"/>
                        <atom elementType="O"
                              id="a25"
                              x3="0.766646"
                              y3="-3.453629"
                              z3="0.984818"/>
                        <atom elementType="Re"
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                              x3="0.134725"
                              y3="-0.687618"
                              z3="-0.191591"/>
                        <atom elementType="N"
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                              x3="-0.370899"
                              y3="1.263053"
                              z3="-0.853627"/>
                        <atom elementType="C"
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                              x3="-1.202256"
                              y3="3.692696"
                              z3="-1.275502"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.952245"
                              y3="1.54648"
                              z3="-1.690484"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.006018"
                              y3="1.794761"
                              z3="-0.256091"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.300255"
                              y3="2.347052"
                              z3="-0.234697"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.863094"
                              y3="-1.311088"
                              z3="-1.391004"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.563743"
                              y3="-2.160031"
                              z3="0.143623"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.745878"
                              y3="-0.80361"
                              z3="0.089425"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-1.66106"
                              y3="3.770756"
                              z3="-2.271919"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.372527"
                              y3="4.411458"
                              z3="-1.208128"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.954996"
                              y3="3.946386"
                              z3="-0.514208"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.115728"
                              y3="0.654971"
                              z3="-1.374561"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.430636"
                              y3="-0.264449"
                              z3="-0.580817"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-3.406335"
                              y3="-1.049262"
                              z3="-1.82945"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.87646"
                              y3="-3.185565"
                              z3="-0.111259"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.944963"
                              y3="-2.407557"
                              z3="1.107087"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.290033"
                              y3="-2.927742"
                              z3="1.558032"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.1792,.7566,2.4006;1.1687,1.6045,3.4916;-.0859,2.0254,3.988;-1.2384,1.5838,3.4007;-1.1992,.7095,2.2598;.0502,.3514,1.7704;-.1341,2.6934,4.8526;2.1027,1.9034,3.9675;-2.2156,1.8843,3.783;-2.3631,.2405,1.6547;-3.3285,.4901,2.1023;2.475,.1842,1.8923;2.5948,-.8335,2.3055;3.3396,.7806,2.2215;-2.2195,-.8663,.2942;2.404,-.0473,.0626;.1586,-1.4214,-1.9616;.1662,-1.8505,-3.0407;-.7271,2.3455,-1.0478;-3.4126,-.332,-.9951;-2.9071,-2.5053,.7532;2.9836,1.5629,-.5914;3.7883,-1.1802,-.3018;.5235,-2.4132,.533;.7666,-3.4536,.9848;.1347,-.6876,-.1916;-.3709,1.2631,-.8536;-1.2023,3.6927,-1.2755;2.9522,1.5465,-1.6905;4.006,1.7948,-.2561;2.3003,2.3471,-.2347;3.8631,-1.3111,-1.391;3.5637,-2.16,.1436;4.7459,-.8036,.0894;-1.6611,3.7708,-2.2719;-.3725,4.4115,-1.2081;-1.955,3.9464,-.5142;-3.1157,.655,-1.3746;-4.4306,-.2644,-.5808;-3.4063,-1.0493,-1.8295;-2.8765,-3.1856,-.1113;-3.945,-2.4076,1.1071;-2.29,-2.9277,1.558;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
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                              y3="0.75726"
                              z3="2.399823"/>
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                              z3="3.490132"/>
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                              y3="2.026926"
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                        <atom elementType="C"
                              id="a4"
                              x3="-1.238959"
                              y3="1.584376"
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                        <atom elementType="C"
                              id="a5"
                              x3="-1.199481"
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                        <atom elementType="N"
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                              x3="0.050079"
                              y3="0.351213"
                              z3="1.769996"/>
                        <atom elementType="H"
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                              x3="-0.134899"
                              y3="2.695583"
                              z3="4.850346"/>
                        <atom elementType="H"
                              id="a8"
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                              y3="1.90572"
                              z3="3.965753"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.216184"
                              y3="1.88475"
                              z3="3.781744"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.363197"
                              y3="0.239546"
                              z3="1.654398"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-3.328758"
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                              z3="2.101527"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.474889"
                              y3="0.18474"
                              z3="1.892025"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.594605"
                              y3="-0.832678"
                              z3="2.305987"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.33938"
                              y3="0.781402"
                              z3="2.220933"/>
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                              x3="-2.219448"
                              y3="-0.866956"
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                              x3="2.404066"
                              y3="-0.047779"
                              z3="0.062474"/>
                        <atom elementType="C"
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                              x3="0.158816"
                              y3="-1.422044"
                              z3="-1.961811"/>
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                              x3="-3.404185"
                              y3="-1.051716"
                              z3="-1.831426"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.87799"
                              y3="-3.188003"
                              z3="-0.110576"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.944686"
                              y3="-2.40922"
                              z3="1.109067"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.289622"
                              y3="-2.930134"
                              z3="1.558141"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.1777,.759,2.3976;1.1668,1.6092,3.4869;-.088,2.0293,3.9836;-1.2405,1.5849,3.3982;-1.2009,.7088,2.2586;.0487,.3515,1.7687;-.1365,2.6989,4.8468;2.1007,1.9101,3.9617;-2.2177,1.8845,3.781;-2.3643,.2368,1.6551;-3.33,.4863,2.1022;2.4738,.1866,1.8905;2.594,-.8303,2.3057;3.338,.7841,2.2187;-2.2197,-.8692,.2939;2.4033,-.0477,.0611;.1587,-1.4234,-1.9621;.1667,-1.8519,-3.0413;-.725,2.3449,-1.0482;-3.4118,-.3352,-.9965;-2.9073,-2.5076,.7538;2.9829,1.5618,-.5947;3.7881,-1.1805,-.3017;.5221,-2.4138,.5347;.7627,-3.4537,.9891;.1342,-.689,-.1923;-.3718,1.2613,-.8552;-1.1961,3.6953,-1.2652;2.9502,1.5447,-1.6937;4.0059,1.7931,-.2608;2.3008,2.3469,-.2377;3.8634,-1.3123,-1.3908;3.5637,-2.1601,.1444;4.7454,-.8033,.0896;-1.6556,3.7836,-2.2604;-.3634,4.4102,-1.1927;-1.9472,3.9454,-.5011;-3.1151,.6523,-1.3748;-4.4304,-.2688,-.5832;-3.4042,-1.0517,-1.8314;-2.878,-3.188,-.1106;-3.9447,-2.4092,1.1091;-2.2896,-2.9301,1.5581;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="1.177609"
                              y3="0.759414"
                              z3="2.397125"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.166753"
                              y3="1.609517"
                              z3="3.486472"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.088079"
                              y3="2.029759"
                              z3="3.983019"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.240479"
                              y3="1.585467"
                              z3="3.397515"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.200966"
                              y3="0.709302"
                              z3="2.257985"/>
                        <atom elementType="N"
                              id="a6"
                              x3="0.048651"
                              y3="0.352084"
                              z3="1.768134"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.136498"
                              y3="2.699407"
                              z3="4.846294"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.10065"
                              y3="1.910293"
                              z3="3.961324"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.217724"
                              y3="1.885255"
                              z3="3.780202"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.364419"
                              y3="0.237385"
                              z3="1.65449"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-3.330024"
                              y3="0.486606"
                              z3="2.101939"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.47375"
                              y3="0.186903"
                              z3="1.890039"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.593991"
                              y3="-0.829916"
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                        <atom elementType="H"
                              id="a14"
                              x3="3.337854"
                              y3="0.784507"
                              z3="2.218268"/>
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                              x3="-2.219659"
                              y3="-0.869357"
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                        <atom elementType="P"
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                              x3="2.403337"
                              y3="-0.047691"
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                        <atom elementType="C"
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                              x3="0.159084"
                              y3="-1.424245"
                              z3="-1.961976"/>
                        <atom elementType="O"
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                              x3="0.167424"
                              y3="-1.853081"
                              z3="-3.041076"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-0.724727"
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                              z3="-1.049122"/>
                        <atom elementType="C"
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                              x3="-3.411454"
                              y3="-0.335655"
                              z3="-0.997002"/>
                        <atom elementType="C"
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                              x3="-2.907443"
                              y3="-2.507723"
                              z3="0.753942"/>
                        <atom elementType="C"
                              id="a22"
                              x3="2.983227"
                              y3="1.561675"
                              z3="-0.595334"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.787982"
                              y3="-1.180736"
                              z3="-0.301957"/>
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                              x3="0.521658"
                              y3="-2.413604"
                              z3="0.535575"/>
                        <atom elementType="O"
                              id="a25"
                              x3="0.761515"
                              y3="-3.453148"
                              z3="0.991087"/>
                        <atom elementType="Re"
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                              x3="0.134243"
                              y3="-0.689131"
                              z3="-0.192431"/>
                        <atom elementType="N"
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                              x3="-0.37177"
                              y3="1.260904"
                              z3="-0.855897"/>
                        <atom elementType="C"
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                              x3="-1.196191"
                              y3="3.695337"
                              z3="-1.262959"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.950885"
                              y3="1.544253"
                              z3="-1.694416"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.006052"
                              y3="1.793181"
                              z3="-0.261093"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.3008"
                              y3="2.346721"
                              z3="-0.238786"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.863334"
                              y3="-1.312701"
                              z3="-1.391001"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.563465"
                              y3="-2.160173"
                              z3="0.144339"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.745279"
                              y3="-0.803466"
                              z3="0.089288"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-1.654111"
                              y3="3.786587"
                              z3="-2.25863"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.364082"
                              y3="4.410495"
                              z3="-1.186785"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.948654"
                              y3="3.942381"
                              z3="-0.499205"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.114368"
                              y3="0.651454"
                              z3="-1.375784"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.429954"
                              y3="-0.268765"
                              z3="-0.583611"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-3.404136"
                              y3="-1.052695"
                              z3="-1.831489"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.877737"
                              y3="-3.188145"
                              z3="-0.110429"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.944992"
                              y3="-2.409374"
                              z3="1.108679"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.290037"
                              y3="-2.930335"
                              z3="1.558393"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.1776,.7594,2.3971;1.1668,1.6095,3.4865;-.0881,2.0298,3.983;-1.2405,1.5855,3.3975;-1.201,.7093,2.258;.0487,.3521,1.7681;-.1365,2.6994,4.8463;2.1006,1.9103,3.9613;-2.2177,1.8853,3.7802;-2.3644,.2374,1.6545;-3.33,.4866,2.1019;2.4737,.1869,1.89;2.594,-.8299,2.3053;3.3379,.7845,2.2183;-2.2197,-.8694,.2938;2.4033,-.0477,.0606;.1591,-1.4242,-1.962;.1674,-1.8531,-3.0411;-.7247,2.3446,-1.0491;-3.4115,-.3357,-.997;-2.9074,-2.5077,.7539;2.9832,1.5617,-.5953;3.788,-1.1807,-.302;.5217,-2.4136,.5356;.7615,-3.4531,.9911;.1342,-.6891,-.1924;-.3718,1.2609,-.8559;-1.1962,3.6953,-1.263;2.9509,1.5443,-1.6944;4.0061,1.7932,-.2611;2.3008,2.3467,-.2388;3.8633,-1.3127,-1.391;3.5635,-2.1602,.1443;4.7453,-.8035,.0893;-1.6541,3.7866,-2.2586;-.3641,4.4105,-1.1868;-1.9487,3.9424,-.4992;-3.1144,.6515,-1.3758;-4.43,-.2688,-.5836;-3.4041,-1.0527,-1.8315;-2.8777,-3.1881,-.1104;-3.945,-2.4094,1.1087;-2.29,-2.9303,1.5584;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              y3="0.759673"
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                        <atom elementType="C"
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                              x3="-1.240026"
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                        <atom elementType="C"
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                              x3="-1.200578"
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                        <atom elementType="N"
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                              y3="0.35281"
                              z3="1.76741"/>
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                              x3="-0.136031"
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                              z3="4.845715"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.101014"
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                              z3="3.96137"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.217289"
                              y3="1.886854"
                              z3="3.778678"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.36417"
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                              z3="1.652948"/>
                        <atom elementType="H"
                              id="a11"
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                              z3="2.100685"/>
                        <atom elementType="C"
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                              y3="0.187007"
                              z3="1.88965"/>
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                              x3="2.594282"
                              y3="-0.829837"
                              z3="2.304863"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.338187"
                              y3="0.78457"
                              z3="2.217886"/>
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                              x3="-2.219413"
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                              y3="-0.047957"
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                              y3="-1.425422"
                              z3="-1.961828"/>
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                              y3="-1.855013"
                              z3="-3.040624"/>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.1786,.7597,2.3965;1.1678,1.6094,3.4862;-.087,2.0307,3.9819;-1.2394,1.5878,3.3953;-1.1999,.7117,2.2557;.0497,.3533,1.7669;-.1354,2.7001,4.8453;2.1016,1.9094,3.9617;-2.2166,1.8885,3.7772;-2.3636,.2414,1.6512;-3.329,.491,2.0988;2.4746,.1867,1.8896;2.5946,-.8302,2.3048;3.3389,.7841,2.2179;-2.2191,-.8678,.2925;2.4044,-.0485,.0602;.1608,-1.4262,-1.9618;.1699,-1.8565,-3.0404;-.7261,2.3436,-1.0502;-3.4109,-.3352,-.9987;-2.9074,-2.5058,.7535;2.985,1.5602,-.5965;3.7884,-1.1825,-.3015;.5216,-2.4131,.537;.7609,-3.4518,.9946;.1352,-.6893,-.1931;-.3708,1.2606,-.8571;-1.2026,3.6936,-1.2571;2.9541,1.5419,-1.6956;4.0074,1.7923,-.2611;2.3019,2.3454,-.2416;3.8636,-1.3155,-1.3904;3.5634,-2.1614,.1458;4.746,-.8054,.0893;-1.6515,3.7914,-2.2563;-.3755,4.4128,-1.1664;-1.9637,3.9291,-.4982;-3.113,.6509,-1.3795;-4.4291,-.2665,-.5849;-3.4048,-1.0538,-1.8319;-2.8765,-3.1866,-.1105;-3.9455,-2.4075,1.1067;-2.291,-2.9283,1.5588;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.179265"
                              y3="0.759418"
                              z3="2.396525"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.168502"
                              y3="1.609141"
                              z3="3.486217"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.086231"
                              y3="2.030974"
                              z3="3.981498"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.238642"
                              y3="1.588707"
                              z3="3.394383"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.19915"
                              y3="0.712764"
                              z3="2.254809"/>
                        <atom elementType="N"
                              id="a6"
                              x3="0.05043"
                              y3="0.353515"
                              z3="1.766576"/>
                        <atom elementType="H"
                              id="a7"
                              x3="-0.134611"
                              y3="2.700243"
                              z3="4.845067"/>
                        <atom elementType="H"
                              id="a8"
                              x3="2.102278"
                              y3="1.908678"
                              z3="3.962074"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-2.215904"
                              y3="1.889875"
                              z3="3.775952"/>
                        <atom elementType="C"
                              id="a10"
                              x3="-2.362939"
                              y3="0.243293"
                              z3="1.649673"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-3.32839"
                              y3="0.493651"
                              z3="2.096858"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.475216"
                              y3="0.186094"
                              z3="1.889778"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.594874"
                              y3="-0.830851"
                              z3="2.304924"/>
                        <atom elementType="H"
                              id="a14"
                              x3="3.339617"
                              y3="0.78315"
                              z3="2.21821"/>
                        <atom elementType="P"
                              id="a15"
                              x3="-2.218694"
                              y3="-0.866641"
                              z3="0.291657"/>
                        <atom elementType="P"
                              id="a16"
                              x3="2.405093"
                              y3="-0.04912"
                              z3="0.060403"/>
                        <atom elementType="C"
                              id="a17"
                              x3="0.161515"
                              y3="-1.426507"
                              z3="-1.962001"/>
                        <atom elementType="O"
                              id="a18"
                              x3="0.170738"
                              y3="-1.857277"
                              z3="-3.040325"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-0.727188"
                              y3="2.343249"
                              z3="-1.050042"/>
                        <atom elementType="C"
                              id="a20"
                              x3="-3.410736"
                              y3="-0.33454"
                              z3="-0.999664"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-2.907266"
                              y3="-2.50431"
                              z3="0.753432"/>
                        <atom elementType="C"
                              id="a22"
                              x3="2.986069"
                              y3="1.559359"
                              z3="-0.596529"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.788918"
                              y3="-1.183547"
                              z3="-0.300848"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.522087"
                              y3="-2.412907"
                              z3="0.536926"/>
                        <atom elementType="O"
                              id="a25"
                              x3="0.761672"
                              y3="-3.45153"
                              z3="0.994746"/>
                        <atom elementType="Re"
                              id="a26"
                              x3="0.135813"
                              y3="-0.689266"
                              z3="-0.193395"/>
                        <atom elementType="N"
                              id="a27"
                              x3="-0.370204"
                              y3="1.260837"
                              z3="-0.85719"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-1.20704"
                              y3="3.692415"
                              z3="-1.255253"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.955449"
                              y3="1.540781"
                              z3="-1.695637"/>
                        <atom elementType="H"
                              id="a30"
                              x3="4.008338"
                              y3="1.791387"
                              z3="-0.260953"/>
                        <atom elementType="H"
                              id="a31"
                              x3="2.302851"
                              y3="2.344637"
                              z3="-0.242025"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.864083"
                              y3="-1.3169"
                              z3="-1.389733"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.563655"
                              y3="-2.16225"
                              z3="0.146682"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.746555"
                              y3="-0.806577"
                              z3="0.089865"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-1.652104"
                              y3="3.791669"
                              z3="-2.255956"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-0.382643"
                              y3="4.413996"
                              z3="-1.158947"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.971957"
                              y3="3.923219"
                              z3="-0.498768"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.112839"
                              y3="0.651218"
                              z3="-1.381322"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.428866"
                              y3="-0.265244"
                              z3="-0.585775"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-3.404915"
                              y3="-1.053722"
                              z3="-1.832323"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-2.8763"
                              y3="-3.185566"
                              z3="-0.110234"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-3.945401"
                              y3="-2.40571"
                              z3="1.106392"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-2.290958"
                              y3="-2.926286"
                              z3="1.559064"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a12" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a8" order="S"/>
                        <bond atomRefs2="a3 a7" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a5 a10" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a26" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a15" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a15 a21" order="S"/>
                        <bond atomRefs2="a15 a20" order="S"/>
                        <bond atomRefs2="a15 a26" order="S"/>
                        <bond atomRefs2="a16 a22" order="S"/>
                        <bond atomRefs2="a16 a23" order="S"/>
                        <bond atomRefs2="a16 a26" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a26" order="S"/>
                        <bond atomRefs2="a19 a27" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a38" order="S"/>
                        <bond atomRefs2="a20 a40" order="S"/>
                        <bond atomRefs2="a20 a39" order="S"/>
                        <bond atomRefs2="a21 a42" order="S"/>
                        <bond atomRefs2="a21 a43" order="S"/>
                        <bond atomRefs2="a21 a41" order="S"/>
                        <bond atomRefs2="a22 a29" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a31" order="S"/>
                        <bond atomRefs2="a23 a34" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a23 a33" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a35" order="S"/>
                        <bond atomRefs2="a28 a36" order="S"/>
                     </bondArray>
                     <formula concise="C15H21N2O2P2Re">
                        <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">488.32722199999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.1793,.7594,2.3965;1.1685,1.6091,3.4862;-.0862,2.031,3.9815;-1.2386,1.5887,3.3944;-1.1991,.7128,2.2548;.0504,.3535,1.7666;-.1346,2.7002,4.8451;2.1023,1.9087,3.9621;-2.2159,1.8899,3.776;-2.3629,.2433,1.6497;-3.3284,.4937,2.0969;2.4752,.1861,1.8898;2.5949,-.8309,2.3049;3.3396,.7832,2.2182;-2.2187,-.8666,.2917;2.4051,-.0491,.0604;.1615,-1.4265,-1.962;.1707,-1.8573,-3.0403;-.7272,2.3432,-1.05;-3.4107,-.3345,-.9997;-2.9073,-2.5043,.7534;2.9861,1.5594,-.5965;3.7889,-1.1835,-.3008;.5221,-2.4129,.5369;.7617,-3.4515,.9947;.1358,-.6893,-.1934;-.3702,1.2608,-.8572;-1.207,3.6924,-1.2553;2.9554,1.5408,-1.6956;4.0083,1.7914,-.261;2.3029,2.3446,-.242;3.8641,-1.3169,-1.3897;3.5637,-2.1622,.1467;4.7466,-.8066,.0899;-1.6521,3.7917,-2.256;-.3826,4.414,-1.1589;-1.972,3.9232,-.4988;-3.1128,.6512,-1.3813;-4.4289,-.2652,-.5858;-3.4049,-1.0537,-1.8323;-2.8763,-3.1856,-.1102;-3.9454,-2.4057,1.1064;-2.291,-2.9263,1.5591;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.362796388836</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.365374518343</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.366619466055</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.367756203917</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.368592768388</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.368977686533</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369140676280</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369263448770</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369320052241</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369361861893</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369388693933</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369406983089</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369423616550</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369435922687</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369445986856</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369453514791</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369464204659</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369469906725</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369475808163</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369477220587</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369478242462</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369478890494</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369479838057</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369480790588</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369482397297</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369483768273</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369485327600</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369486457541</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369487309802</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="43">C C C C C N H H H C H C H H P P C O C C C C C C O Re N C H H H H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="43">0.035804 -0.124766 -0.009237 -0.082145 0.036577 -0.058917 0.033427 0.027540 0.028628 -0.375754 0.010013 -0.157165 0.058414 0.033186 0.792210 0.797417 0.112791 -0.057520 0.089344 -0.206869 -0.203909 -0.204374 -0.201853 0.111970 -0.059625 -1.090485 0.040047 -0.067078 0.045397 0.031724 0.046004 0.048568 0.050287 0.033177 0.070111 0.064413 0.076698 0.037660 0.029958 0.043173 0.037645 0.030365 0.047149</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="43">C C C C C N H H H C H C H H P P C O C C C C C C O Re N C H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="43">5.9347 6.0992 5.9489 6.0723 5.8254 7.3242 0.9860 1.0034 1.0024 6.3202 1.0021 6.0400 0.9026 0.9505 14.9114 14.9903 5.9480 8.1724 6.1306 6.1617 6.1458 6.1608 6.1566 5.9535 8.1763 14.9176 7.0316 5.9500 0.9120 0.9346 0.9146 0.9074 0.9040 0.9326 0.9081 0.9109 0.8927 0.9268 0.9390 0.9196 0.9250 0.9427 0.9120</array>
                     <array dataType="xsd:double" dictRef="o:za" size="43">6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 15.0000 15.0000 6.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 15.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="43">0.0653 -0.0992 0.0511 -0.0723 0.1746 -0.3242 0.0140 -0.0034 -0.0024 -0.3202 -0.0021 -0.0400 0.0974 0.0495 0.0886 0.0097 0.0520 -0.1724 -0.1306 -0.1617 -0.1458 -0.1608 -0.1566 0.0465 -0.1763 0.0824 -0.0316 0.0500 0.0880 0.0654 0.0854 0.0926 0.0960 0.0674 0.0919 0.0891 0.1073 0.0732 0.0610 0.0804 0.0750 0.0573 0.0880</array>
                     <array dataType="xsd:double" dictRef="o:va" size="43">4.0002 3.8760 3.8570 3.8664 3.9777 3.2315 0.9805 0.9944 0.9916 3.5961 0.9996 3.7777 0.9830 0.9925 4.0531 4.0284 3.5418 2.4798 4.0872 3.8944 3.8834 3.8769 3.8967 3.5775 2.4721 5.1445 3.3482 3.9864 0.9875 0.9865 0.9972 0.9864 0.9929 0.9853 0.9993 0.9867 0.9975 0.9977 0.9850 0.9876 0.9871 0.9900 0.9947</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="43">4.0002 3.8760 3.8570 3.8664 3.9777 3.2315 0.9805 0.9944 0.9916 3.5961 0.9996 3.7777 0.9830 0.9925 4.0531 4.0284 3.5418 2.4798 4.0872 3.8944 3.8834 3.8769 3.8967 3.5775 2.4721 5.1445 3.3482 3.9864 0.9875 0.9865 0.9972 0.9864 0.9929 0.9853 0.9993 0.9867 0.9975 0.9977 0.9850 0.9876 0.9871 0.9900 0.9947</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="43">-0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 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="47">1.4885 1.3140 1.0272 1.2542 0.9731 1.5461 0.9723 1.2214 0.9745 1.1823 1.4184 0.4526 0.9297 1.0402 0.9141 0.9219 0.9564 1.0130 1.0097 0.6128 0.9991 1.0338 0.6627 2.1966 1.1621 0.2145 2.6683 1.1430 0.9617 0.9499 0.9575 0.9582 0.9511 0.9576 0.9628 0.9504 0.9573 0.9576 0.9541 0.9517 2.1749 1.2096 0.2211 0.4713 0.9235 0.9243 0.9219</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="47">0 1 0 5 0 11 1 2 1 7 2 3 2 6 3 4 3 8 4 5 4 9 5 25 9 10 9 14 11 12 11 13 11 15 14 19 14 20 14 25 15 21 15 22 15 25 16 17 16 25 17 25 18 26 18 27 19 37 19 38 19 39 20 40 20 41 20 42 21 28 21 29 21 30 22 31 22 32 22 33 23 24 23 25 24 25 25 26 27 34 27 35 27 36</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="43">C C C C C N H H H C H C H H P P C O C C C C C C O Re N C H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="43">0.065260 -0.099185 0.051093 -0.072265 0.174569 -0.324151 0.013951 -0.003379 -0.002416 -0.320153 -0.002112 -0.039977 0.097404 0.049479 0.088609 0.009746 0.052045 -0.172418 -0.130602 -0.161701 -0.145770 -0.160798 -0.156604 0.046512 -0.176291 0.082442 -0.031589 0.049965 0.088022 0.065442 0.085449 0.092646 0.095988 0.067441 0.091947 0.089080 0.107289 0.073213 0.061019 0.080447 0.075028 0.057305 0.088020</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                     <array dataType="xsd:double" dictRef="cc:occup" size="439">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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="439"
                            units="nonsi:electronvolt">-2101.5226 -2101.0513 -523.2941 -523.1523 -392.5702 -391.8220 -280.6474 -280.2327 -280.1070 -280.0780 -279.6434 -279.4127 -278.8467 -278.7405 -278.7261 -278.6059 -278.4366 -278.1918 -278.1725 -278.0337 -277.2652 -180.5731 -180.0793 -129.9674 -129.9573 -129.8991 -129.4693 -129.4613 -129.4242 -86.5828 -47.3064 -47.1342 -46.9747 -29.6533 -29.5194 -26.1624 -25.9055 -22.3691 -21.9252 -21.8886 -21.4054 -20.8594 -19.6334 -19.5198 -19.0736 -18.5921 -16.9845 -16.4839 -15.4341 -15.1442 -14.8716 -14.6144 -14.3085 -13.8116 -13.4465 -13.2792 -13.2447 -13.0506 -12.7489 -12.6087 -12.3371 -12.2277 -12.0081 -11.9116 -11.8199 -11.7873 -11.6352 -11.5854 -11.3496 -11.3472 -11.3193 -11.2584 -11.2130 -11.1162 -11.0432 -10.8326 -10.7805 -10.4176 -10.2698 -10.1592 -9.7626 -9.6748 -9.4841 -9.4543 -9.0869 -8.2999 -8.0488 -7.5576 -7.0384 -5.8106 -5.7495 -5.5263 -4.5554 -0.4903 -0.1364 -0.0425 0.3414 0.7686 1.2303 1.3720 1.4613 1.6224 1.8074 1.9028 1.9639 2.1522 2.4394 2.5835 2.6171 2.8287 2.9910 3.1112 3.1605 3.2466 3.3476 3.4579 3.6503 3.7217 3.7670 3.8560 3.9098 4.0183 4.0941 4.1600 4.4218 4.5331 4.6383 4.6911 4.7391 4.9530 5.1459 5.3101 5.4296 5.7254 6.0603 6.5146 6.8239 7.3597 7.6659 8.3156 8.5542 8.5833 9.0087 9.0468 9.2006 9.8139 10.0054 10.0900 10.5448 10.6833 11.1023 11.1867 11.4133 11.7031 11.9354 12.2676 12.4077 12.6627 12.8778 13.0808 13.1026 13.4415 13.6949 13.7574 13.9212 14.1149 14.3030 14.3480 14.5337 14.9849 15.0319 15.3754 15.6424 15.7114 15.9692 16.1849 16.2787 16.3964 16.5321 16.7098 16.9653 17.0173 17.1074 17.2526 17.3631 17.5577 17.6848 17.8548 17.9315 18.0595 18.2720 18.3237 18.3568 18.4494 18.4736 18.7347 18.8065 18.8730 19.0055 19.0544 19.1034 19.1841 19.3061 19.5980 19.6488 19.7747 19.9366 19.9546 20.1037 20.2620 20.3119 20.4290 20.5150 20.6330 20.9284 21.1031 21.1750 21.3463 21.6334 21.7113 21.8027 22.1034 22.2108 22.4846 22.5479 23.0880 23.5130 23.5277 23.9174 23.9994 24.3383 24.4149 24.9279 24.9879 25.5693 25.6708 26.0410 26.1931 26.3694 26.9077 27.1341 27.5291 27.8113 27.8420 28.1012 28.3150 28.5116 29.0288 29.1571 29.4030 30.1842 30.3027 30.6960 30.8339 31.1355 31.2982 31.6421 31.7921 31.9701 32.3293 32.4737 32.5304 33.1505 33.2992 33.4762 33.6532 33.8333 34.1383 34.3192 34.9532 35.2658 35.7178 36.0283 36.3023 36.5072 37.0792 37.2584 37.9650 38.5132 38.9083 39.2025 39.6701 39.8271 40.2183 40.5308 40.5864 41.1928 41.2816 41.4470 41.8208 41.9297 41.9474 42.2646 42.5217 42.9502 43.2642 43.7349 44.3047 45.4325 45.7927 46.0870 46.3261 46.4023 46.5947 47.1156 47.2287 47.4013 47.4479 47.6357 47.6877 47.9526 48.0425 48.2100 48.3655 48.5451 48.6005 48.7492 48.8371 48.9763 49.1293 49.2622 49.4893 49.6786 49.7761 49.9511 50.2653 50.5581 50.8039 50.9972 51.2968 51.4390 52.0023 52.3995 52.4800 52.7125 52.8894 53.0680 53.0822 53.2788 53.4761 53.6164 53.7183 53.8543 54.0097 54.1020 54.2878 54.4599 54.7080 54.8972 55.2025 55.6501 55.7099 56.3202 56.6930 57.0096 57.6036 57.8705 58.5904 58.9189 59.0994 59.3327 59.8999 60.0124 60.7474 60.9857 61.2756 61.6191 61.7148 61.8526 62.7968 63.1167 63.2137 64.1645 65.1005 65.2631 65.6323 66.2692 66.4515 66.5121 66.5623 66.6559 66.7939 66.8588 67.0891 67.1902 67.3055 67.8059 68.2524 68.3586 69.1114 70.7906 71.4725 72.1799 72.4777 72.8610 72.9484 73.0155 73.0952 73.2791 73.7368 74.0680 74.3494 74.7335 75.0964 76.2026 76.9064 77.2313 77.2999 77.6928 78.4152 79.3747 79.4923 79.8414 79.9832 80.1228 80.2277 80.2962 80.4727 80.6824 81.0825 81.5172 82.3696 82.9980 83.4455 83.6936 84.4834 86.2120 86.6169 88.5244 88.6666 88.7021 88.9660 92.3685 95.8416 98.7098 102.6758 102.9653 1796.0069 13792.0542</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="129">0.00 0.00 0.00 0.00 0.00 0.00 28.42 33.12 43.89 50.34 53.01 69.71 72.09 80.21 91.35 94.92 131.32 155.43 170.05 175.11 182.64 187.59 194.50 198.29 207.78 211.81 217.82 220.58 230.70 248.68 251.53 258.38 275.21 295.05 324.66 343.79 357.97 391.38 408.48 427.67 433.33 479.12 520.14 524.17 561.72 574.37 592.92 616.15 625.81 634.76 641.65 659.26 705.23 713.36 728.31 736.11 746.56 751.28 770.38 782.61 798.50 832.79 847.79 852.82 857.16 859.11 894.51 913.33 928.88 952.05 955.98 991.04 999.92 1007.74 1024.37 1032.28 1052.81 1104.49 1136.40 1161.26 1174.93 1193.12 1281.52 1286.15 1289.58 1294.79 1303.23 1346.90 1379.15 1405.03 1422.68 1423.89 1424.94 1428.47 1428.78 1431.77 1433.68 1433.94 1434.25 1439.49 1441.42 1471.34 1553.60 1608.24 1692.46 2027.17 2078.23 2413.49 3054.75 3055.99 3057.38 3058.69 3059.15 3067.02 3132.28 3163.89 3166.39 3170.69 3172.01 3172.56 3174.78 3180.75 3183.61 3186.41 3186.52 3197.13 3199.64 3223.90 3236.93</array>
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                             dataType="xsd:double"
                             dictRef="cc:displacement"
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.1796,.7592,2.3966;1.1688,1.609,3.4862;-.0859,2.0311,3.9813;-1.2383,1.5891,3.394;-1.1988,.7132,2.2544;.0507,.3535,1.7665;-.1342,2.7004,4.8449;2.1026,1.9083,3.9621;-2.2155,1.8905,3.7755;-2.3626,.2441,1.649;-3.3281,.4949,2.0958;2.4755,.1855,1.89;2.5948,-.8314,2.3052;3.34,.7823,2.2186;-2.2185,-.866,.2911;2.4055,-.0495,.0606;.1618,-1.4263,-1.9622;.171,-1.8571,-3.0405;-.7278,2.3432,-1.0498;-3.4106,-.3342,-1.0003;-2.9071,-2.5034,.7536;2.9866,1.5589,-.5962;3.7893,-1.1841,-.3005;.5224,-2.4129,.5365;.7624,-3.4515,.9941;.1362,-.6892,-.1936;-.3699,1.2611,-.8571;-1.2095,3.6917,-1.2547;2.956,1.5403,-1.6953;4.009,1.7908,-.2607;2.3036,2.3443,-.2417;3.8645,-1.3174,-1.3894;3.5639,-2.1628,.147;4.7469,-.8073,.0904;-1.654,3.791,-2.2556;-.3862,4.4145,-1.1574;-1.9752,3.921,-.4985;-3.1128,.6515,-1.3823;-4.4287,-.2648,-.5864;-3.4048,-1.0536,-1.8327;-2.8764,-3.1851,-.1098;-3.9451,-2.4044,1.1068;-2.2907,-2.9249,1.5594;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</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">-1603.29480302</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2465.01513193</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4068.30993495</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7130.67997991</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3062.37004496</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3144.72043017</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1541.42562715</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.04013763</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">92.999995530149</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">92.999995530149</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">185.999991060299</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-125.472862991268</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.516768380106</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-131.989631371374</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067993370</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067061110</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067126999</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066968494</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066689379</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066402014</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066217527</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066024412</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065905464</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065801519</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065709416</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065652200</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065617222</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065612087</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065600736</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065597943</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065615339</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065622622</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065628268</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065636340</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065641559</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065645181</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065646973</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065647903</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065649548</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065651872</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065656091</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065660379</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065664132</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="439">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="439">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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="439"
                            units="nonsi:electronvolt">-2101.5250 -2100.8760 -523.4243 -523.1735 -393.0695 -391.5929 -280.7231 -280.4643 -280.3073 -280.1038 -279.4675 -279.1753 -278.8225 -278.7957 -278.7498 -278.3791 -278.2371 -278.0600 -277.9331 -277.8340 -276.9699 -180.5774 -179.9086 -129.9704 -129.9618 -129.9041 -129.2964 -129.2887 -129.2597 -86.5925 -47.3191 -47.1423 -46.9762 -29.7922 -29.5399 -26.3680 -25.7657 -22.2416 -22.2123 -21.6950 -21.3158 -20.7172 -19.5799 -19.5042 -18.8852 -18.4061 -16.8144 -16.3077 -15.5429 -15.3041 -14.7989 -14.6895 -14.3464 -13.7237 -13.6048 -13.5477 -13.4479 -13.0874 -12.7623 -12.5226 -12.3306 -12.1758 -11.9702 -11.8867 -11.7686 -11.7510 -11.6539 -11.6156 -11.3498 -11.3296 -11.3216 -11.2525 -11.0830 -10.9762 -10.9321 -10.7916 -10.7004 -10.5168 -10.4310 -10.1003 -9.7680 -9.6142 -9.4450 -9.3364 -9.0348 -8.1524 -7.8995 -7.3573 -6.9193 -5.7892 -5.7536 -5.5362 -4.3434 -0.3861 -0.2220 -0.0973 0.4454 0.8404 0.9355 1.3952 1.4262 1.6079 1.8701 1.9106 2.0237 2.1110 2.3909 2.5590 2.6876 2.8649 2.9600 3.0971 3.2316 3.3627 3.3696 3.5140 3.6228 3.7423 3.7746 3.8241 3.9810 4.0730 4.1703 4.2349 4.4664 4.6196 4.6680 4.7896 4.8036 5.0204 5.0910 5.2855 5.3809 5.4766 5.8246 6.5617 7.0024 7.4022 7.7588 8.3947 8.5588 8.7754 9.0365 9.1792 9.2451 9.9376 10.1000 10.2208 10.5801 10.8651 11.0661 11.3703 11.4580 11.7743 12.0782 12.2609 12.4141 12.6112 12.7825 12.9332 13.2151 13.5334 13.6735 13.8658 13.8866 14.0067 14.3029 14.4635 14.5967 14.6600 15.1178 15.1983 15.4649 15.7628 16.0142 16.0642 16.2539 16.4671 16.6022 16.7419 16.7960 16.9278 17.0602 17.1737 17.2625 17.4309 17.5593 17.6756 17.7707 18.0304 18.0845 18.1893 18.3218 18.3916 18.5459 18.6152 18.6935 18.7994 18.9528 19.0477 19.1087 19.1900 19.3108 19.5243 19.5682 19.7812 19.8375 19.9090 20.0597 20.2329 20.2360 20.4234 20.6230 20.6875 20.9109 21.0422 21.1484 21.2863 21.3755 21.6288 21.8043 21.9349 22.1742 22.3352 22.6355 22.7774 23.0570 23.4564 23.5783 24.0002 24.1410 24.4706 24.4939 24.8515 25.4260 25.5775 25.8442 26.1280 26.5320 26.9501 27.1028 27.3593 27.8206 28.0280 28.1039 28.4005 28.7880 28.9636 29.0490 29.6385 30.2072 30.4370 30.7758 30.9562 31.1101 31.1860 31.4693 32.0238 32.1723 32.2859 32.4572 32.8107 33.0631 33.2141 33.5109 33.7567 33.9153 34.2040 34.5605 35.1761 35.4756 35.7654 36.0831 36.5104 36.6029 36.9344 37.4313 37.8200 37.9822 38.7501 39.3096 39.3375 39.8222 40.2086 40.2597 40.4500 40.9775 41.2718 41.5006 41.6801 41.9501 42.1349 42.3070 42.5387 42.6975 43.1467 43.4644 43.8849 44.3026 45.0031 46.0986 46.3121 46.5265 46.7133 47.0798 47.2522 47.3166 47.5840 47.6372 47.7292 47.8401 47.9613 48.1136 48.2284 48.4185 48.5278 48.7613 48.8756 49.0006 49.1120 49.3342 49.4438 49.7335 49.9562 50.1360 50.2780 50.5011 50.9271 50.9851 51.3554 51.5458 51.8001 52.3037 52.7246 52.7916 52.9453 53.0559 53.3334 53.5538 53.6277 53.7339 53.9219 54.0158 54.0830 54.1051 54.4693 54.5603 54.6905 54.9514 55.1228 55.5910 55.7931 55.8308 56.2114 56.6291 57.2730 57.8615 58.4535 58.8934 59.0122 59.1079 59.3162 60.0495 60.7460 61.1754 61.5616 61.5816 61.5946 61.8323 62.1566 62.4050 63.3636 64.2260 64.8135 65.0816 65.3709 65.9757 66.3251 66.4297 66.5663 66.6024 66.7431 67.0160 67.1296 67.2956 67.3822 67.8791 68.1292 68.4049 69.1256 70.8468 70.9409 72.2472 72.5802 72.7630 72.8831 72.9804 73.0813 73.2551 73.7479 74.0129 74.4402 74.6988 75.2482 76.2953 76.4951 76.6729 77.3976 77.7435 78.5097 79.1600 79.4450 79.8675 80.0202 80.1940 80.2417 80.4259 80.5288 80.9781 81.1464 82.1098 82.6008 83.1306 83.6053 83.6298 84.1191 84.5321 86.4352 88.5114 88.5713 88.6889 88.8815 92.4732 96.7828 98.8492 102.8417 103.2282 1796.6536 13792.6313</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="43">C C C C C N H H H C H C H H P P C O C C C C C C O Re N C H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="43">0.065849 -0.107133 0.048158 -0.068946 0.176649 -0.336202 0.010363 -0.007681 -0.003014 -0.254897 -0.005084 -0.040057 0.096097 0.048387 0.094822 0.010791 0.043307 -0.176295 -0.214951 -0.159437 -0.158277 -0.164030 -0.157994 0.054876 -0.166547 0.092171 0.045535 0.024422 0.085497 0.067008 0.076588 0.091557 0.096436 0.067321 0.101881 0.097987 0.113229 0.055878 0.061000 0.076596 0.072356 0.057566 0.088220</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="43">C C C C C N H H H C H C H H P P C O C C C C C C O Re N C H H H H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="43">0.031098 -0.132496 -0.014037 -0.074464 0.042358 -0.066234 0.031702 0.025188 0.029367 -0.377936 0.013149 -0.157863 0.057681 0.033164 0.788171 0.795411 0.109481 -0.059973 0.065381 -0.206291 -0.206721 -0.206209 -0.201887 0.117119 -0.049024 -1.094457 0.092863 -0.068288 0.043565 0.032569 0.041440 0.048040 0.050056 0.032777 0.072840 0.070859 0.078111 0.031337 0.030258 0.038948 0.038379 0.029896 0.044674</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="43">C C C C C N H H H C H C H H P P C O C C C C C C O Re N C H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="43">5.9342 6.1071 5.9518 6.0689 5.8234 7.3362 0.9896 1.0077 1.0030 6.2549 1.0051 6.0401 0.9039 0.9516 14.9052 14.9892 5.9567 8.1763 6.2150 6.1594 6.1583 6.1640 6.1580 5.9451 8.1665 14.9078 6.9545 5.9756 0.9145 0.9330 0.9234 0.9084 0.9036 0.9327 0.8981 0.9020 0.8868 0.9441 0.9390 0.9234 0.9276 0.9424 0.9118</array>
                     <array dataType="xsd:double" dictRef="o:za" size="43">6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 15.0000 15.0000 6.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 15.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="43">0.0658 -0.1071 0.0482 -0.0689 0.1766 -0.3362 0.0104 -0.0077 -0.0030 -0.2549 -0.0051 -0.0401 0.0961 0.0484 0.0948 0.0108 0.0433 -0.1763 -0.2150 -0.1594 -0.1583 -0.1640 -0.1580 0.0549 -0.1665 0.0922 0.0455 0.0244 0.0855 0.0670 0.0766 0.0916 0.0964 0.0673 0.1019 0.0980 0.1132 0.0559 0.0610 0.0766 0.0724 0.0576 0.0882</array>
                     <array dataType="xsd:double" dictRef="o:va" size="43">3.9988 3.8723 3.8564 3.8692 4.0293 3.2342 0.9803 0.9941 0.9915 3.6167 0.9987 3.7744 0.9826 0.9929 4.0740 4.0238 3.5320 2.4766 4.1268 3.8835 3.8775 3.8811 3.8956 3.5436 2.4849 5.1052 3.4352 3.9852 0.9876 0.9876 0.9956 0.9863 0.9934 0.9853 0.9859 0.9868 0.9876 0.9999 0.9865 0.9862 0.9885 0.9890 0.9950</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="43">3.9988 3.8723 3.8564 3.8692 4.0293 3.2342 0.9803 0.9941 0.9915 3.6167 0.9987 3.7744 0.9826 0.9929 4.0740 4.0238 3.5320 2.4766 4.1268 3.8835 3.8775 3.8811 3.8956 3.5436 2.4849 5.1052 3.4352 3.9852 0.9876 0.9876 0.9956 0.9863 0.9934 0.9853 0.9859 0.9868 0.9876 0.9999 0.9865 0.9862 0.9885 0.9890 0.9950</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="43">0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -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="48">1.4977 1.3105 1.0242 1.2373 0.9730 1.5674 0.9714 1.2061 0.9745 1.1634 1.4856 0.4704 0.9273 1.0542 0.9155 0.9216 0.9540 0.1003 1.0021 1.0023 0.6255 1.0014 1.0336 0.6469 2.1908 1.1599 0.2193 2.7495 1.1271 0.9633 0.9521 0.9580 0.9581 0.9520 0.9578 0.9640 0.9509 0.9585 0.9578 0.9540 0.9516 2.1952 1.1486 0.2091 0.4673 0.9316 0.9299 0.9299</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="48">0 1 0 5 0 11 1 2 1 7 2 3 2 6 3 4 3 8 4 5 4 9 5 25 9 10 9 14 11 12 11 13 11 15 14 15 14 19 14 20 14 25 15 21 15 22 15 25 16 17 16 25 17 25 18 26 18 27 19 37 19 38 19 39 20 40 20 41 20 42 21 28 21 29 21 30 22 31 22 32 22 33 23 24 23 25 24 25 25 26 27 34 27 35 27 36</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065665856</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.369487730137</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-12.59381 12.98134 0.38753 81.12078 -78.33367 2.78711 72.77734 -73.29118 -0.51384</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.86045</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.27069</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">509.50</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1603.36948773</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.33335673</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02401351</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">-1603.00928495</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02684605</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.33335673</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.36020278</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1603.00928495</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1603.00834074</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">0.04290416</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01644397</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02117730</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08052543</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1603.00834074</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.08052543</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1603.08886617</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.28062156</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
