<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:o="http://www.iochem-bd.org/dictionary/orca/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">6.1.x</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">STABLE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">7s4p1d 8s5p1d 7s4p1d 4s1p 7s3p</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">3s2p1d 4s3p1d 3s2p1d 2s1p 3s2p</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="35">N O C C H C H H H H H H C C H O Li O O C H H H C H H H C H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="35">1 2 3 3 4 3 4 4 4 4 4 4 3 3 4 2 5 2 2 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N" id="a1" x3="-2.079208" y3="-0.296091" z3="-1.123953"/>
                  <atom elementType="O" id="a2" x3="-0.85003" y3="0.288554" z3="-0.857748"/>
                  <atom elementType="C" id="a3" x3="-2.977461" y3="0.036248" z3="-0.031233"/>
                  <atom elementType="C" id="a4" x3="-1.908399" y3="-1.725999" z3="-1.288318"/>
                  <atom elementType="H" id="a5" x3="-3.880874" y3="-0.586542" z3="-0.138452"/>
                  <atom elementType="C" id="a6" x3="-3.389098" y3="1.506377" z3="-0.095755"/>
                  <atom elementType="H" id="a7" x3="-1.277082" y3="-1.911864" z3="-2.171764"/>
                  <atom elementType="H" id="a8" x3="-1.418602" y3="-2.20019" z3="-0.410197"/>
                  <atom elementType="H" id="a9" x3="-2.88575" y3="-2.209015" z3="-1.455044"/>
                  <atom elementType="H" id="a10" x3="-3.880719" y3="1.721031" z3="-1.058873"/>
                  <atom elementType="H" id="a11" x3="-4.087663" y3="1.755597" z3="0.718925"/>
                  <atom elementType="H" id="a12" x3="-2.499179" y3="2.147049" z3="-0.005367"/>
                  <atom elementType="C" id="a13" x3="-1.103725" y3="-0.094562" z3="1.651126"/>
                  <atom elementType="C" id="a14" x3="-2.363102" y3="-0.29949" z3="1.339069"/>
                  <atom elementType="H" id="a15" x3="-2.999713" y3="-0.693653" z3="2.137488"/>
                  <atom elementType="O" id="a16" x3="0.034066" y3="0.087374" z3="1.922806"/>
                  <atom elementType="Li" id="a17" x3="0.766457" y3="0.053417" z3="-0.185544"/>
                  <atom elementType="O" id="a18" x3="2.006977" y3="-1.419153" z3="-0.173812"/>
                  <atom elementType="O" id="a19" x3="1.934221" y3="1.611214" z3="-0.147566"/>
                  <atom elementType="C" id="a20" x3="2.938447" y3="-1.477913" z3="0.891517"/>
                  <atom elementType="H" id="a21" x3="2.579667" y3="-2.150766" z3="1.690728"/>
                  <atom elementType="H" id="a22" x3="3.920018" y3="-1.834429" z3="0.531153"/>
                  <atom elementType="H" id="a23" x3="3.049185" y3="-0.463038" z3="1.297303"/>
                  <atom elementType="C" id="a24" x3="1.785596" y3="-2.667282" z3="-0.80471"/>
                  <atom elementType="H" id="a25" x3="1.347708" y3="-3.395064" z3="-0.097863"/>
                  <atom elementType="H" id="a26" x3="1.087659" y3="-2.504215" z3="-1.636624"/>
                  <atom elementType="H" id="a27" x3="2.732671" y3="-3.075378" z3="-1.200737"/>
                  <atom elementType="C" id="a28" x3="3.019813" y3="1.689927" z3="-1.052398"/>
                  <atom elementType="H" id="a29" x3="3.782171" y3="2.401306" z3="-0.687492"/>
                  <atom elementType="H" id="a30" x3="3.466534" y3="0.688934" z3="-1.12799"/>
                  <atom elementType="H" id="a31" x3="2.678077" y3="2.011121" z3="-2.053252"/>
                  <atom elementType="C" id="a32" x3="1.270391" y3="2.847773" z3="0.047603"/>
                  <atom elementType="H" id="a33" x3="0.832944" y3="3.21431" z3="-0.898104"/>
                  <atom elementType="H" id="a34" x3="0.465642" y3="2.683681" z3="0.77665"/>
                  <atom elementType="H" id="a35" x3="1.970165" y3="3.605906" z3="0.442523"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a2" order="S"/>
                  <bond atomRefs2="a17 a16" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
               </bondArray>
               <formula concise="C9H20LiNO4">
                  <atomArray count="9 20 1 1 4" elementType="C H Li N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">193.04159999999996</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C5H8NO2.2C2H6O.Li/c1-5(3-4-7)6(2)8;2*1-3-2;/h3,5H,1-2H3;2*1-2H3;/q-2;;;+2/rC9H20LiNO4/c1-9-7-8-12-10(14(3)4,15(5)6)13-11(9)2/h7,9H,1-6H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,14,13,3,1,16,2;20,24,18;28,32,19;17/E:;2*(1,2);/CRV:3.3,4.2,7-1,8-1;;;/rA:35nNOCCHCHHHHHHC2C3HOLi4O3O3CHHHCHHHCHHHCHHH/rB:s1;s1;s1;s3;s3;s4;s4;s4;s6;s6;s6;;s3s13;s14;s13;s2s16;s17;s17;s18;s20;s20;s20;s18;s24;s24;s24;s19;s28;s28;s28;s19;s32;s32;s32;/rC:-2.0792,-.2961,-1.124;-.85,.2886,-.8577;-2.9775,.0362,-.0312;-1.9084,-1.726,-1.2883;-3.8809,-.5865,-.1385;-3.3891,1.5064,-.0958;-1.2771,-1.9119,-2.1718;-1.4186,-2.2002,-.4102;-2.8857,-2.209,-1.455;-3.8807,1.721,-1.0589;-4.0877,1.7556,.7189;-2.4992,2.147,-.0054;-1.1037,-.0946,1.6511;-2.3631,-.2995,1.3391;-2.9997,-.6937,2.1375;.0341,.0874,1.9228;.7665,.0534,-.1855;2.007,-1.4192,-.1738;1.9342,1.6112,-.1476;2.9384,-1.4779,.8915;2.5797,-2.1508,1.6907;3.92,-1.8344,.5312;3.0492,-.463,1.2973;1.7856,-2.6673,-.8047;1.3477,-3.3951,-.0979;1.0877,-2.5042,-1.6366;2.7327,-3.0754,-1.2007;3.0198,1.6899,-1.0524;3.7822,2.4013,-.6875;3.4665,.6889,-1.128;2.6781,2.0111,-2.0533;1.2704,2.8478,.0476;.8329,3.2143,-.8981;.4656,2.6837,.7766;1.9702,3.6059,.4425;/R:/0/N:6,4,20,24,28,32,14,13,3,17,1,16,2,18,19/E:(3,4,5,6)(14,15)/CRV:7.3,8.2,10.4,14.3,15.3</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="optsetup" dictRef="cc:userDefinedModule">
                  <list>
                     <scalar dataType="xsd:string" dictRef="x:restriction">L</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="4">13 12 15 16</array>
                     <scalar dataType="xsd:integer" dictRef="x:value">1</scalar>
                     <scalar dataType="xsd:double" dictRef="x:parameter">179.5147</scalar>
                     <scalar dataType="xsd:double" dictRef="o:d2E_dq">0.512690</scalar>
                  </list>
                  <list>
                     <scalar dataType="xsd:string" dictRef="x:restriction">L</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="4">13 12 15 16</array>
                     <scalar dataType="xsd:integer" dictRef="x:value">2</scalar>
                     <scalar dataType="xsd:double" dictRef="x:parameter">180.1418</scalar>
                     <scalar dataType="xsd:double" dictRef="o:d2E_dq">0.512690</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">955</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">TS1b_PsMin_alt2</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">116</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">321</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1050.0214046028 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">50</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">24</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCF                 CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Start iteration     SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Startup grad/error  SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Hessian update      SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Autom. constraints  SOSCFAutoConstrain</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">955</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">TS1b_PsMin_alt2</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">116</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">321</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1050.1487258852 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">24</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCF                 CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Start iteration     SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Startup grad/error  SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Hessian update      SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Autom. constraints  SOSCFAutoConstrain</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="6">opt freq wb97x-d3bj def2-svp tightscf tightopt</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 10 end</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%maxcore 8000</scalar>
                     </module>
                     <module cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="6">%basis newgto O "ma-def2-svp" end end</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="9">%geom constraints {A 13 12 15 C} end end</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">%cpcm smd true</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">smdsolvent "thf" end</array>
                     </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="N" id="a1" x3="-2.079158" y3="-0.296828" z3="-1.122784"/>
                        <atom elementType="O" id="a2" x3="-0.850099" y3="0.287935" z3="-0.8568"/>
                        <atom elementType="C" id="a3" x3="-2.978034" y3="0.036871" z3="-0.030996"/>
                        <atom elementType="C" id="a4" x3="-1.908354" y3="-1.726872" z3="-1.285975"/>
                        <atom elementType="H" id="a5" x3="-3.881377" y3="-0.586089" z3="-0.13778"/>
                        <atom elementType="C" id="a6" x3="-3.389502" y3="1.506941" z3="-0.097808"/>
                        <atom elementType="H" id="a7" x3="-1.276616" y3="-1.913412" z3="-2.168971"/>
                        <atom elementType="H" id="a8" x3="-1.419021" y3="-2.200357" z3="-0.407227"/>
                        <atom elementType="H" id="a9" x3="-2.885661" y3="-2.209917" z3="-1.452799"/>
                        <atom elementType="H" id="a10" x3="-3.880747" y3="1.720324" z3="-1.0614"/>
                        <atom elementType="H" id="a11" x3="-4.088318" y3="1.757416" z3="0.716272"/>
                        <atom elementType="H" id="a12" x3="-2.499537" y3="2.147641" z3="-0.007926"/>
                        <atom elementType="C" id="a13" x3="-1.103803" y3="-0.094144" z3="1.650766"/>
                        <atom elementType="C" id="a14" x3="-2.3638" y3="-0.296632" z3="1.339644"/>
                        <atom elementType="H" id="a15" x3="-3.000189" y3="-0.69128" z3="2.137969"/>
                        <atom elementType="O" id="a16" x3="0.034617" y3="0.085612" z3="1.921617"/>
                        <atom elementType="Li" id="a17" x3="0.766867" y3="0.052961" z3="-0.185928"/>
                        <atom elementType="O" id="a18" x3="2.007457" y3="-1.419441" z3="-0.174545"/>
                        <atom elementType="O" id="a19" x3="1.934226" y3="1.611014" z3="-0.147283"/>
                        <atom elementType="C" id="a20" x3="2.938593" y3="-1.478621" z3="0.891095"/>
                        <atom elementType="H" id="a21" x3="2.579472" y3="-2.151781" z3="1.689897"/>
                        <atom elementType="H" id="a22" x3="3.920316" y3="-1.834903" z3="0.530931"/>
                        <atom elementType="H" id="a23" x3="3.049122" y3="-0.463914" z3="1.297374"/>
                        <atom elementType="C" id="a24" x3="1.786486" y3="-2.667259" z3="-0.80627"/>
                        <atom elementType="H" id="a25" x3="1.348562" y3="-3.395555" z3="-0.099986"/>
                        <atom elementType="H" id="a26" x3="1.088766" y3="-2.503851" z3="-1.638293"/>
                        <atom elementType="H" id="a27" x3="2.73377" y3="-3.074882" z3="-1.202264"/>
                        <atom elementType="C" id="a28" x3="3.019569" y3="1.690541" z3="-1.052373"/>
                        <atom elementType="H" id="a29" x3="3.781881" y3="2.40181" z3="-0.687178"/>
                        <atom elementType="H" id="a30" x3="3.466453" y3="0.689691" z3="-1.128806"/>
                        <atom elementType="H" id="a31" x3="2.677481" y3="2.012383" z3="-2.052896"/>
                        <atom elementType="C" id="a32" x3="1.270226" y3="2.847346" z3="0.048939"/>
                        <atom elementType="H" id="a33" x3="0.832385" y3="3.21442" z3="-0.896378"/>
                        <atom elementType="H" id="a34" x3="0.465756" y3="2.682669" z3="0.778174"/>
                        <atom elementType="H" id="a35" x3="1.970014" y3="3.605337" z3="0.444085"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a14" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a6 a12" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a2" order="S"/>
                        <bond atomRefs2="a17 a16" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a32" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a31" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H20LiNO4">
                        <atomArray count="9 20 1 1 4" elementType="C H Li N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">193.04159999999996</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C5H8NO2.2C2H6O.Li/c1-5(3-4-7)6(2)8;2*1-3-2;/h3,5H,1-2H3;2*1-2H3;/q-2;;;+2/rC9H20LiNO4/c1-9-7-8-12-10(14(3)4,15(5)6)13-11(9)2/h7,9H,1-6H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,14,13,3,1,16,2;20,24,18;28,32,19;17/E:;2*(1,2);/CRV:3.3,4.2,7-1,8-1;;;/rA:35nNOCCHCHHHHHHC2C3HOLi4O3O3CHHHCHHHCHHHCHHH/rB:s1;s1;s1;s3;s3;s4;s4;s4;s6;s6;s6;;s3s13;s14;s13;s2s16;s17;s17;s18;s20;s20;s20;s18;s24;s24;s24;s19;s28;s28;s28;s19;s32;s32;s32;/rC:-2.0792,-.2968,-1.1228;-.8501,.2879,-.8568;-2.978,.0369,-.031;-1.9084,-1.7269,-1.286;-3.8814,-.5861,-.1378;-3.3895,1.5069,-.0978;-1.2766,-1.9134,-2.169;-1.419,-2.2004,-.4072;-2.8857,-2.2099,-1.4528;-3.8807,1.7203,-1.0614;-4.0883,1.7574,.7163;-2.4995,2.1476,-.0079;-1.1038,-.0941,1.6508;-2.3638,-.2966,1.3396;-3.0002,-.6913,2.138;.0346,.0856,1.9216;.7669,.053,-.1859;2.0075,-1.4194,-.1745;1.9342,1.611,-.1473;2.9386,-1.4786,.8911;2.5795,-2.1518,1.6899;3.9203,-1.8349,.5309;3.0491,-.4639,1.2974;1.7865,-2.6673,-.8063;1.3486,-3.3956,-.1;1.0888,-2.5039,-1.6383;2.7338,-3.0749,-1.2023;3.0196,1.6905,-1.0524;3.7819,2.4018,-.6872;3.4665,.6897,-1.1288;2.6775,2.0124,-2.0529;1.2702,2.8473,.0489;.8324,3.2144,-.8964;.4658,2.6827,.7782;1.97,3.6053,.4441;/R:/0/N:6,4,20,24,28,32,14,13,3,17,1,16,2,18,19/E:(3,4,5,6)(14,15)/CRV:7.3,8.2,10.4,14.3,15.3</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N" id="a1" x3="-2.079147" y3="-0.298156" z3="-1.120978"/>
                        <atom elementType="O" id="a2" x3="-0.850429" y3="0.286735" z3="-0.854546"/>
                        <atom elementType="C" id="a3" x3="-2.979099" y3="0.037775" z3="-0.030727"/>
                        <atom elementType="C" id="a4" x3="-1.908357" y3="-1.728431" z3="-1.281944"/>
                        <atom elementType="H" id="a5" x3="-3.882353" y3="-0.585374" z3="-0.136878"/>
                        <atom elementType="C" id="a6" x3="-3.390237" y3="1.507816" z3="-0.101214"/>
                        <atom elementType="H" id="a7" x3="-1.275731" y3="-1.916181" z3="-2.164023"/>
                        <atom elementType="H" id="a8" x3="-1.419959" y3="-2.200677" z3="-0.401969"/>
                        <atom elementType="H" id="a9" x3="-2.885571" y3="-2.211534" z3="-1.4491"/>
                        <atom elementType="H" id="a10" x3="-3.880987" y3="1.719231" z3="-1.065493"/>
                        <atom elementType="H" id="a11" x3="-4.08932" y3="1.760403" z3="0.712002"/>
                        <atom elementType="H" id="a12" x3="-2.500131" y3="2.148442" z3="-0.012234"/>
                        <atom elementType="C" id="a13" x3="-1.103805" y3="-0.093947" z3="1.64959"/>
                        <atom elementType="C" id="a14" x3="-2.364867" y3="-0.292397" z3="1.340357"/>
                        <atom elementType="H" id="a15" x3="-3.001554" y3="-0.684284" z3="2.139808"/>
                        <atom elementType="O" id="a16" x3="0.035673" y3="0.082202" z3="1.918758"/>
                        <atom elementType="Li" id="a17" x3="0.767636" y3="0.052089" z3="-0.186606"/>
                        <atom elementType="O" id="a18" x3="2.008344" y3="-1.419934" z3="-0.175798"/>
                        <atom elementType="O" id="a19" x3="1.934146" y3="1.610659" z3="-0.14674"/>
                        <atom elementType="C" id="a20" x3="2.938855" y3="-1.479896" z3="0.890396"/>
                        <atom elementType="H" id="a21" x3="2.579251" y3="-2.153762" z3="1.688372"/>
                        <atom elementType="H" id="a22" x3="3.920882" y3="-1.835583" z3="0.530514"/>
                        <atom elementType="H" id="a23" x3="3.048882" y3="-0.465527" z3="1.297663"/>
                        <atom elementType="C" id="a24" x3="1.788286" y3="-2.667132" z3="-0.809129"/>
                        <atom elementType="H" id="a25" x3="1.350384" y3="-3.396482" z3="-0.103928"/>
                        <atom elementType="H" id="a26" x3="1.090915" y3="-2.503093" z3="-1.641326"/>
                        <atom elementType="H" id="a27" x3="2.735995" y3="-3.073749" z3="-1.205123"/>
                        <atom elementType="C" id="a28" x3="3.019189" y3="1.69156" z3="-1.052103"/>
                        <atom elementType="H" id="a29" x3="3.78135" y3="2.402691" z3="-0.686342"/>
                        <atom elementType="H" id="a30" x3="3.466387" y3="0.690946" z3="-1.129811"/>
                        <atom elementType="H" id="a31" x3="2.676645" y3="2.014422" z3="-2.052139"/>
                        <atom elementType="C" id="a32" x3="1.269814" y3="2.846582" z3="0.051121"/>
                        <atom elementType="H" id="a33" x3="0.831367" y3="3.214471" z3="-0.893603"/>
                        <atom elementType="H" id="a34" x3="0.465777" y3="2.680904" z3="0.780608"/>
                        <atom elementType="H" id="a35" x3="1.969571" y3="3.604385" z3="0.446661"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a14" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a6 a12" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a2" order="S"/>
                        <bond atomRefs2="a17 a16" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a32" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a31" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H20LiNO4">
                        <atomArray count="9 20 1 1 4" elementType="C H Li N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">193.04159999999996</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C5H8NO2.2C2H6O.Li/c1-5(3-4-7)6(2)8;2*1-3-2;/h3,5H,1-2H3;2*1-2H3;/q-2;;;+2/rC9H20LiNO4/c1-9-7-8-12-10(14(3)4,15(5)6)13-11(9)2/h7,9H,1-6H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,14,13,3,1,16,2;20,24,18;28,32,19;17/E:;2*(1,2);/CRV:3.3,4.2,7-1,8-1;;;/rA:35nNOCCHCHHHHHHC2C3HOLi4O3O3CHHHCHHHCHHHCHHH/rB:s1;s1;s1;s3;s3;s4;s4;s4;s6;s6;s6;;s3s13;s14;s13;s2s16;s17;s17;s18;s20;s20;s20;s18;s24;s24;s24;s19;s28;s28;s28;s19;s32;s32;s32;/rC:-2.0791,-.2982,-1.121;-.8504,.2867,-.8545;-2.9791,.0378,-.0307;-1.9084,-1.7284,-1.2819;-3.8824,-.5854,-.1369;-3.3902,1.5078,-.1012;-1.2757,-1.9162,-2.164;-1.42,-2.2007,-.402;-2.8856,-2.2115,-1.4491;-3.881,1.7192,-1.0655;-4.0893,1.7604,.712;-2.5001,2.1484,-.0122;-1.1038,-.0939,1.6496;-2.3649,-.2924,1.3404;-3.0016,-.6843,2.1398;.0357,.0822,1.9188;.7676,.0521,-.1866;2.0083,-1.4199,-.1758;1.9341,1.6107,-.1467;2.9389,-1.4799,.8904;2.5793,-2.1538,1.6884;3.9209,-1.8356,.5305;3.0489,-.4655,1.2977;1.7883,-2.6671,-.8091;1.3504,-3.3965,-.1039;1.0909,-2.5031,-1.6413;2.736,-3.0737,-1.2051;3.0192,1.6916,-1.0521;3.7814,2.4027,-.6863;3.4664,.6909,-1.1298;2.6766,2.0144,-2.0521;1.2698,2.8466,.0511;.8314,3.2145,-.8936;.4658,2.6809,.7806;1.9696,3.6044,.4467;/R:/0/N:6,4,20,24,28,32,14,13,3,17,1,16,2,18,19/E:(3,4,5,6)(14,15)/CRV:7.3,8.2,10.4,14.3,15.3</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N" id="a1" x3="-2.079081" y3="-0.298475" z3="-1.120018"/>
                        <atom elementType="O" id="a2" x3="-0.85071" y3="0.286348" z3="-0.852136"/>
                        <atom elementType="C" id="a3" x3="-2.979893" y3="0.037882" z3="-0.030471"/>
                        <atom elementType="C" id="a4" x3="-1.90817" y3="-1.728788" z3="-1.280523"/>
                        <atom elementType="H" id="a5" x3="-3.882638" y3="-0.586065" z3="-0.136323"/>
                        <atom elementType="C" id="a6" x3="-3.392173" y3="1.507536" z3="-0.102768"/>
                        <atom elementType="H" id="a7" x3="-1.27488" y3="-1.916658" z3="-2.162092"/>
                        <atom elementType="H" id="a8" x3="-1.420422" y3="-2.200854" z3="-0.400082"/>
                        <atom elementType="H" id="a9" x3="-2.885264" y3="-2.211898" z3="-1.448334"/>
                        <atom elementType="H" id="a10" x3="-3.883115" y3="1.717509" z3="-1.067259"/>
                        <atom elementType="H" id="a11" x3="-4.0914" y3="1.760615" z3="0.710184"/>
                        <atom elementType="H" id="a12" x3="-2.502514" y3="2.148861" z3="-0.014465"/>
                        <atom elementType="C" id="a13" x3="-1.103482" y3="-0.0938" z3="1.648554"/>
                        <atom elementType="C" id="a14" x3="-2.36531" y3="-0.289966" z3="1.340904"/>
                        <atom elementType="H" id="a15" x3="-3.0025" y3="-0.677556" z3="2.142065"/>
                        <atom elementType="O" id="a16" x3="0.036697" y3="0.080302" z3="1.916296"/>
                        <atom elementType="Li" id="a17" x3="0.768352" y3="0.051744" z3="-0.186799"/>
                        <atom elementType="O" id="a18" x3="2.008843" y3="-1.420191" z3="-0.176267"/>
                        <atom elementType="O" id="a19" x3="1.934506" y3="1.610472" z3="-0.146421"/>
                        <atom elementType="C" id="a20" x3="2.939107" y3="-1.480673" z3="0.890118"/>
                        <atom elementType="H" id="a21" x3="2.579334" y3="-2.154975" z3="1.687639"/>
                        <atom elementType="H" id="a22" x3="3.921241" y3="-1.83605" z3="0.530234"/>
                        <atom elementType="H" id="a23" x3="3.048942" y3="-0.466514" z3="1.297955"/>
                        <atom elementType="C" id="a24" x3="1.789181" y3="-2.667007" z3="-0.810491"/>
                        <atom elementType="H" id="a25" x3="1.351402" y3="-3.396957" z3="-0.105837"/>
                        <atom elementType="H" id="a26" x3="1.091841" y3="-2.502574" z3="-1.642645"/>
                        <atom elementType="H" id="a27" x3="2.737038" y3="-3.073077" z3="-1.206692"/>
                        <atom elementType="C" id="a28" x3="3.019475" y3="1.691782" z3="-1.051847"/>
                        <atom elementType="H" id="a29" x3="3.781674" y3="2.402732" z3="-0.685817"/>
                        <atom elementType="H" id="a30" x3="3.466639" y3="0.691188" z3="-1.130041"/>
                        <atom elementType="H" id="a31" x3="2.676849" y3="2.015112" z3="-2.051706"/>
                        <atom elementType="C" id="a32" x3="1.270224" y3="2.846314" z3="0.052096"/>
                        <atom elementType="H" id="a33" x3="0.831504" y3="3.214538" z3="-0.892375"/>
                        <atom elementType="H" id="a34" x3="0.466406" y3="2.680346" z3="0.781755"/>
                        <atom elementType="H" id="a35" x3="1.970098" y3="3.603971" z3="0.447705"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a14" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a6 a12" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a2" order="S"/>
                        <bond atomRefs2="a17 a16" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a32" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a31" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H20LiNO4">
                        <atomArray count="9 20 1 1 4" elementType="C H Li N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">193.04159999999996</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C5H8NO2.2C2H6O.Li/c1-5(3-4-7)6(2)8;2*1-3-2;/h3,5H,1-2H3;2*1-2H3;/q-2;;;+2/rC9H20LiNO4/c1-9-7-8-12-10(14(3)4,15(5)6)13-11(9)2/h7,9H,1-6H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,14,13,3,1,16,2;20,24,18;28,32,19;17/E:;2*(1,2);/CRV:3.3,4.2,7-1,8-1;;;/rA:35nNOCCHCHHHHHHC2C3HOLi4O3O3CHHHCHHHCHHHCHHH/rB:s1;s1;s1;s3;s3;s4;s4;s4;s6;s6;s6;;s3s13;s14;s13;s2s16;s17;s17;s18;s20;s20;s20;s18;s24;s24;s24;s19;s28;s28;s28;s19;s32;s32;s32;/rC:-2.0791,-.2985,-1.12;-.8507,.2863,-.8521;-2.9799,.0379,-.0305;-1.9082,-1.7288,-1.2805;-3.8826,-.5861,-.1363;-3.3922,1.5075,-.1028;-1.2749,-1.9167,-2.1621;-1.4204,-2.2009,-.4001;-2.8853,-2.2119,-1.4483;-3.8831,1.7175,-1.0673;-4.0914,1.7606,.7102;-2.5025,2.1489,-.0145;-1.1035,-.0938,1.6486;-2.3653,-.29,1.3409;-3.0025,-.6776,2.1421;.0367,.0803,1.9163;.7684,.0517,-.1868;2.0088,-1.4202,-.1763;1.9345,1.6105,-.1464;2.9391,-1.4807,.8901;2.5793,-2.155,1.6876;3.9212,-1.836,.5302;3.0489,-.4665,1.298;1.7892,-2.667,-.8105;1.3514,-3.397,-.1058;1.0918,-2.5026,-1.6426;2.737,-3.0731,-1.2067;3.0195,1.6918,-1.0518;3.7817,2.4027,-.6858;3.4666,.6912,-1.13;2.6768,2.0151,-2.0517;1.2702,2.8463,.0521;.8315,3.2145,-.8924;.4664,2.6803,.7818;1.9701,3.604,.4477;/R:/0/N:6,4,20,24,28,32,14,13,3,17,1,16,2,18,19/E:(3,4,5,6)(14,15)/CRV:7.3,8.2,10.4,14.3,15.3</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N" id="a1" x3="-2.079028" y3="-0.298072" z3="-1.119662"/>
                        <atom elementType="O" id="a2" x3="-0.850983" y3="0.28649" z3="-0.849597"/>
                        <atom elementType="C" id="a3" x3="-2.980561" y3="0.037561" z3="-0.030387"/>
                        <atom elementType="C" id="a4" x3="-1.907956" y3="-1.728365" z3="-1.280468"/>
                        <atom elementType="H" id="a5" x3="-3.882479" y3="-0.587653" z3="-0.136115"/>
                        <atom elementType="C" id="a6" x3="-3.395012" y3="1.50659" z3="-0.103201"/>
                        <atom elementType="H" id="a7" x3="-1.273861" y3="-1.915939" z3="-2.161531"/>
                        <atom elementType="H" id="a8" x3="-1.421017" y3="-2.200767" z3="-0.399766"/>
                        <atom elementType="H" id="a9" x3="-2.884886" y3="-2.211413" z3="-1.449372"/>
                        <atom elementType="H" id="a10" x3="-3.88677" y3="1.715393" z3="-1.067524"/>
                        <atom elementType="H" id="a11" x3="-4.094194" y3="1.759081" z3="0.709979"/>
                        <atom elementType="H" id="a12" x3="-2.506206" y3="2.149195" z3="-0.015616"/>
                        <atom elementType="C" id="a13" x3="-1.103067" y3="-0.093737" z3="1.64757"/>
                        <atom elementType="C" id="a14" x3="-2.365473" y3="-0.288717" z3="1.341169"/>
                        <atom elementType="H" id="a15" x3="-3.003345" y3="-0.671263" z3="2.144231"/>
                        <atom elementType="O" id="a16" x3="0.037568" y3="0.079293" z3="1.914167"/>
                        <atom elementType="Li" id="a17" x3="0.769006" y3="0.05175" z3="-0.186506"/>
                        <atom elementType="O" id="a18" x3="2.009138" y3="-1.420233" z3="-0.176217"/>
                        <atom elementType="O" id="a19" x3="1.935182" y3="1.610374" z3="-0.146204"/>
                        <atom elementType="C" id="a20" x3="2.939459" y3="-1.481129" z3="0.890067"/>
                        <atom elementType="H" id="a21" x3="2.579864" y3="-2.155885" z3="1.687277"/>
                        <atom elementType="H" id="a22" x3="3.921597" y3="-1.836229" z3="0.5299"/>
                        <atom elementType="H" id="a23" x3="3.049225" y3="-0.467158" z3="1.298374"/>
                        <atom elementType="C" id="a24" x3="1.789625" y3="-2.666755" z3="-0.811021"/>
                        <atom elementType="H" id="a25" x3="1.352103" y3="-3.397136" z3="-0.106649"/>
                        <atom elementType="H" id="a26" x3="1.092082" y3="-2.502044" z3="-1.642955"/>
                        <atom elementType="H" id="a27" x3="2.737473" y3="-3.072468" z3="-1.207623"/>
                        <atom elementType="C" id="a28" x3="3.020214" y3="1.691366" z3="-1.051574"/>
                        <atom elementType="H" id="a29" x3="3.782613" y3="2.402093" z3="-0.68552"/>
                        <atom elementType="H" id="a30" x3="3.46708" y3="0.69063" z3="-1.129696"/>
                        <atom elementType="H" id="a31" x3="2.677754" y3="2.014768" z3="-2.051468"/>
                        <atom elementType="C" id="a32" x3="1.271259" y3="2.846385" z3="0.052309"/>
                        <atom elementType="H" id="a33" x3="0.832449" y3="3.214618" z3="-0.892122"/>
                        <atom elementType="H" id="a34" x3="0.467553" y3="2.68064" z3="0.782134"/>
                        <atom elementType="H" id="a35" x3="1.971397" y3="3.603912" z3="0.447713"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a14" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a6 a12" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a2" order="S"/>
                        <bond atomRefs2="a17 a16" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a32" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a31" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H20LiNO4">
                        <atomArray count="9 20 1 1 4" elementType="C H Li N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">193.04159999999996</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C5H8NO2.2C2H6O.Li/c1-5(3-4-7)6(2)8;2*1-3-2;/h3,5H,1-2H3;2*1-2H3;/q-2;;;+2/rC9H20LiNO4/c1-9-7-8-12-10(14(3)4,15(5)6)13-11(9)2/h7,9H,1-6H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,14,13,3,1,16,2;20,24,18;28,32,19;17/E:;2*(1,2);/CRV:3.3,4.2,7-1,8-1;;;/rA:35nNOCCHCHHHHHHC2C3HOLi4O3O3CHHHCHHHCHHHCHHH/rB:s1;s1;s1;s3;s3;s4;s4;s4;s6;s6;s6;;s3s13;s14;s13;s2s16;s17;s17;s18;s20;s20;s20;s18;s24;s24;s24;s19;s28;s28;s28;s19;s32;s32;s32;/rC:-2.079,-.2981,-1.1197;-.851,.2865,-.8496;-2.9806,.0376,-.0304;-1.908,-1.7284,-1.2805;-3.8825,-.5877,-.1361;-3.395,1.5066,-.1032;-1.2739,-1.9159,-2.1615;-1.421,-2.2008,-.3998;-2.8849,-2.2114,-1.4494;-3.8868,1.7154,-1.0675;-4.0942,1.7591,.71;-2.5062,2.1492,-.0156;-1.1031,-.0937,1.6476;-2.3655,-.2887,1.3412;-3.0033,-.6713,2.1442;.0376,.0793,1.9142;.769,.0517,-.1865;2.0091,-1.4202,-.1762;1.9352,1.6104,-.1462;2.9395,-1.4811,.8901;2.5799,-2.1559,1.6873;3.9216,-1.8362,.5299;3.0492,-.4672,1.2984;1.7896,-2.6668,-.811;1.3521,-3.3971,-.1066;1.0921,-2.502,-1.643;2.7375,-3.0725,-1.2076;3.0202,1.6914,-1.0516;3.7826,2.4021,-.6855;3.4671,.6906,-1.1297;2.6778,2.0148,-2.0515;1.2713,2.8464,.0523;.8324,3.2146,-.8921;.4676,2.6806,.7821;1.9714,3.6039,.4477;/R:/0/N:6,4,20,24,28,32,14,13,3,17,1,16,2,18,19/E:(3,4,5,6)(14,15)/CRV:7.3,8.2,10.4,14.3,15.3</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N" id="a1" x3="-2.079008" y3="-0.297434" z3="-1.119888"/>
                        <atom elementType="O" id="a2" x3="-0.851048" y3="0.286954" z3="-0.848806"/>
                        <atom elementType="C" id="a3" x3="-2.980698" y3="0.037161" z3="-0.030422"/>
                        <atom elementType="C" id="a4" x3="-1.907812" y3="-1.727666" z3="-1.281518"/>
                        <atom elementType="H" id="a5" x3="-3.882158" y3="-0.58873" z3="-0.136234"/>
                        <atom elementType="C" id="a6" x3="-3.396413" y3="1.505856" z3="-0.102517"/>
                        <atom elementType="H" id="a7" x3="-1.27336" y3="-1.91473" z3="-2.16244"/>
                        <atom elementType="H" id="a8" x3="-1.421233" y3="-2.200606" z3="-0.400924"/>
                        <atom elementType="H" id="a9" x3="-2.884645" y3="-2.210653" z3="-1.451141"/>
                        <atom elementType="H" id="a10" x3="-3.888812" y3="1.714528" z3="-1.066545"/>
                        <atom elementType="H" id="a11" x3="-4.095449" y3="1.757466" z3="0.711054"/>
                        <atom elementType="H" id="a12" x3="-2.508113" y3="2.1492" z3="-0.015157"/>
                        <atom elementType="C" id="a13" x3="-1.102976" y3="-0.093734" z3="1.647442"/>
                        <atom elementType="C" id="a14" x3="-2.365382" y3="-0.289162" z3="1.341098"/>
                        <atom elementType="H" id="a15" x3="-3.00348" y3="-0.670439" z3="2.144589"/>
                        <atom elementType="O" id="a16" x3="0.037616" y3="0.079693" z3="1.913979"/>
                        <atom elementType="Li" id="a17" x3="0.769123" y3="0.052051" z3="-0.185957"/>
                        <atom elementType="O" id="a18" x3="2.009041" y3="-1.42007" z3="-0.175784"/>
                        <atom elementType="O" id="a19" x3="1.93563" y3="1.610424" z3="-0.146225"/>
                        <atom elementType="C" id="a20" x3="2.939671" y3="-1.48099" z3="0.890201"/>
                        <atom elementType="H" id="a21" x3="2.580407" y3="-2.155867" z3="1.687462"/>
                        <atom elementType="H" id="a22" x3="3.921716" y3="-1.836041" z3="0.529716"/>
                        <atom elementType="H" id="a23" x3="3.049527" y3="-0.46705" z3="1.298552"/>
                        <atom elementType="C" id="a24" x3="1.789312" y3="-2.666589" z3="-0.810482"/>
                        <atom elementType="H" id="a25" x3="1.351986" y3="-3.396941" z3="-0.105952"/>
                        <atom elementType="H" id="a26" x3="1.091497" y3="-2.501896" z3="-1.64219"/>
                        <atom elementType="H" id="a27" x3="2.737007" y3="-3.072373" z3="-1.207381"/>
                        <atom elementType="C" id="a28" x3="3.020742" y3="1.690764" z3="-1.051543"/>
                        <atom elementType="H" id="a29" x3="3.78333" y3="2.401405" z3="-0.685709"/>
                        <atom elementType="H" id="a30" x3="3.467331" y3="0.68987" z3="-1.129245"/>
                        <atom elementType="H" id="a31" x3="2.678464" y3="2.013883" z3="-2.051592"/>
                        <atom elementType="C" id="a32" x3="1.272035" y3="2.846673" z3="0.051804"/>
                        <atom elementType="H" id="a33" x3="0.83329" y3="3.214647" z3="-0.892757"/>
                        <atom elementType="H" id="a34" x3="0.468306" y3="2.681382" z3="0.781706"/>
                        <atom elementType="H" id="a35" x3="1.972359" y3="3.604189" z3="0.446904"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a14" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a9" order="S"/>
                        <bond atomRefs2="a6 a12" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a11" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a2" order="S"/>
                        <bond atomRefs2="a17 a16" order="S"/>
                        <bond atomRefs2="a18 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a32" order="S"/>
                        <bond atomRefs2="a19 a28" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a31" order="S"/>
                        <bond atomRefs2="a32 a35" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                     </bondArray>
                     <formula concise="C9H20LiNO4">
                        <atomArray count="9 20 1 1 4" elementType="C H Li N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">193.04159999999996</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C5H8NO2.2C2H6O.Li/c1-5(3-4-7)6(2)8;2*1-3-2;/h3,5H,1-2H3;2*1-2H3;/q-2;;;+2/rC9H20LiNO4/c1-9-7-8-12-10(14(3)4,15(5)6)13-11(9)2/h7,9H,1-6H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,14,13,3,1,16,2;20,24,18;28,32,19;17/E:;2*(1,2);/CRV:3.3,4.2,7-1,8-1;;;/rA:35nNOCCHCHHHHHHC2C3HOLi4O3O3CHHHCHHHCHHHCHHH/rB:s1;s1;s1;s3;s3;s4;s4;s4;s6;s6;s6;;s3s13;s14;s13;s2s16;s17;s17;s18;s20;s20;s20;s18;s24;s24;s24;s19;s28;s28;s28;s19;s32;s32;s32;/rC:-2.079,-.2974,-1.1199;-.851,.287,-.8488;-2.9807,.0372,-.0304;-1.9078,-1.7277,-1.2815;-3.8822,-.5887,-.1362;-3.3964,1.5059,-.1025;-1.2734,-1.9147,-2.1624;-1.4212,-2.2006,-.4009;-2.8846,-2.2107,-1.4511;-3.8888,1.7145,-1.0665;-4.0954,1.7575,.7111;-2.5081,2.1492,-.0152;-1.103,-.0937,1.6474;-2.3654,-.2892,1.3411;-3.0035,-.6704,2.1446;.0376,.0797,1.914;.7691,.0521,-.186;2.009,-1.4201,-.1758;1.9356,1.6104,-.1462;2.9397,-1.481,.8902;2.5804,-2.1559,1.6875;3.9217,-1.836,.5297;3.0495,-.4671,1.2986;1.7893,-2.6666,-.8105;1.352,-3.3969,-.106;1.0915,-2.5019,-1.6422;2.737,-3.0724,-1.2074;3.0207,1.6908,-1.0515;3.7833,2.4014,-.6857;3.4673,.6899,-1.1292;2.6785,2.0139,-2.0516;1.272,2.8467,.0518;.8333,3.2146,-.8928;.4683,2.6814,.7817;1.9724,3.6042,.4469;/R:/0/N:6,4,20,24,28,32,14,13,3,17,1,16,2,18,19/E:(3,4,5,6)(14,15)/CRV:7.3,8.2,10.4,14.3,15.3</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-717.908743249036</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-717.908748333475</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-717.908744566552</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-717.908747410180</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-717.908748228154</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-717.908749351726</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="35">N O C C H C H H H H H H C C H O Li O O C H H H C H H H C H H H C H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="35">0.042903 -0.809994 0.056288 0.033594 0.028373 -0.042986 0.025855 0.009270 0.017997 0.021172 0.021641 0.035529 0.355213 -0.165668 0.067349 -0.343600 0.345562 -0.566914 -0.562429 0.197540 0.047754 0.046636 0.071606 0.195038 0.046821 0.063080 0.046568 0.194316 0.046248 0.066675 0.047341 0.199440 0.047928 0.068706 0.045146</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="35">N O C C H C H H H H H H C C H O Li O O C H H H C H H H C H H H C H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="35">7.1521 8.8511 5.8879 5.8547 0.9850 5.9307 0.9729 1.0104 0.9859 0.9868 0.9873 0.9741 5.5526 6.3746 0.9168 8.3912 2.1608 8.8496 8.8153 5.7565 0.9562 0.9581 0.9327 5.7345 0.9487 0.9330 0.9521 5.7347 0.9568 0.9414 0.9537 5.7543 0.9544 0.9351 0.9579</array>
                     <array dataType="xsd:double" dictRef="o:za" size="35">7.0000 8.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 8.0000 3.0000 8.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="35">-0.1521 -0.8511 0.1121 0.1453 0.0150 0.0693 0.0271 -0.0104 0.0141 0.0132 0.0127 0.0259 0.4474 -0.3746 0.0832 -0.3912 0.8392 -0.8496 -0.8153 0.2435 0.0438 0.0419 0.0673 0.2655 0.0513 0.0670 0.0479 0.2653 0.0432 0.0586 0.0463 0.2457 0.0456 0.0649 0.0421</array>
                     <array dataType="xsd:double" dictRef="o:va" size="35">3.1497 1.2651 4.0100 3.8888 0.9819 3.9196 0.9849 1.0088 0.9922 1.0022 0.9911 1.0101 3.8748 3.8584 0.9935 2.0478 0.3690 2.0605 1.9904 3.8483 0.9822 0.9827 0.9924 3.8473 0.9776 0.9937 0.9820 3.8512 0.9817 0.9925 0.9807 3.8539 0.9811 0.9954 0.9817</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="35">3.1497 1.2651 4.0100 3.8888 0.9819 3.9196 0.9849 1.0088 0.9922 1.0022 0.9911 1.0101 3.8748 3.8584 0.9935 2.0478 0.3690 2.0605 1.9904 3.8483 0.9822 0.9827 0.9924 3.8473 0.9776 0.9937 0.9820 3.8512 0.9817 0.9925 0.9807 3.8539 0.9811 0.9954 0.9817</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="35">-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -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="34">1.0201 1.0205 0.9954 0.1262 0.2209 0.9314 1.0736 0.9268 0.9769 0.9380 0.9676 0.9623 0.9657 0.9657 1.8417 1.8171 0.9261 0.1322 0.9399 0.9635 0.9488 0.9362 0.9658 0.9658 0.9551 0.9550 0.9489 0.9477 0.9561 0.9530 0.9590 0.9695 0.9563 0.9520</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="34">0 1 0 2 0 3 1 12 1 16 2 4 2 5 2 13 3 6 3 7 3 8 5 9 5 10 5 11 12 13 12 15 13 14 13 15 17 19 17 23 18 27 18 31 19 20 19 21 19 22 23 24 23 25 23 26 27 28 27 29 27 30 31 32 31 33 31 34</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="35">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="35">N O C C H C H H H H H H C C H O Li O O C H H H C H H H C H H H C H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="35">-0.152131 -0.851088 0.112085 0.145282 0.014960 0.069282 0.027129 -0.010434 0.014124 0.013163 0.012693 0.025943 0.447426 -0.374556 0.083206 -0.391232 0.839236 -0.849597 -0.815324 0.243503 0.043811 0.041942 0.067314 0.265498 0.051314 0.067029 0.047869 0.265255 0.043151 0.058560 0.046266 0.245707 0.045628 0.064909 0.042077</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="69">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:energy" size="69" units="nonsi:electronvolt">-524.1985 -523.8440 -523.7407 -520.6996 -392.4425 -282.9442 -281.1650 -281.1642 -281.1256 -281.0594 -280.4957 -279.7752 -279.6017 -279.2245 -54.7007 -32.9488 -31.9746 -31.8653 -30.0999 -25.1803 -23.8569 -23.2295 -23.1110 -22.8627 -20.6964 -20.6135 -20.4895 -18.5704 -17.0127 -16.6328 -16.4044 -16.3055 -16.2655 -16.1691 -16.1355 -15.9249 -15.5637 -15.2397 -14.9474 -14.4720 -14.1339 -13.7981 -13.7337 -13.6786 -13.3186 -13.1746 -13.0186 -12.4640 -12.3244 -12.1688 -12.0790 -11.9080 -10.5442 -10.4327 -10.3713 -8.7443 -8.4801 -6.8679 1.5111 1.9285 3.9572 4.0004 4.2310 4.4050 4.4160 4.8965 4.9768 5.2068 5.2528</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                  <atom elementType="H" id="a11" x3="-4.096052" y3="1.756495" z3="0.711856"/>
                  <atom elementType="H" id="a12" x3="-2.509095" y3="2.149174" z3="-0.014714"/>
                  <atom elementType="C" id="a13" x3="-1.103084" y3="-0.093754" z3="1.647519"/>
                  <atom elementType="C" id="a14" x3="-2.365381" y3="-0.289692" z3="1.340978"/>
                  <atom elementType="H" id="a15" x3="-3.003538" y3="-0.671067" z3="2.144372"/>
                  <atom elementType="O" id="a16" x3="0.037403" y3="0.08013" z3="1.914232"/>
                  <atom elementType="Li" id="a17" x3="0.769097" y3="0.052318" z3="-0.185403"/>
                  <atom elementType="O" id="a18" x3="2.008931" y3="-1.419893" z3="-0.175386"/>
                  <atom elementType="O" id="a19" x3="1.935935" y3="1.610468" z3="-0.146305"/>
                  <atom elementType="C" id="a20" x3="2.939782" y3="-1.480826" z3="0.890389"/>
                  <atom elementType="H" id="a21" x3="2.580751" y3="-2.155809" z3="1.687672"/>
                  <atom elementType="H" id="a22" x3="3.92178" y3="-1.835812" z3="0.5297"/>
                  <atom elementType="H" id="a23" x3="3.049671" y3="-0.466916" z3="1.298801"/>
                  <atom elementType="C" id="a24" x3="1.789055" y3="-2.66641" z3="-0.81002"/>
                  <atom elementType="H" id="a25" x3="1.351837" y3="-3.39674" z3="-0.105398"/>
                  <atom elementType="H" id="a26" x3="1.091081" y3="-2.501722" z3="-1.641593"/>
                  <atom elementType="H" id="a27" x3="2.736654" y3="-3.072252" z3="-1.207094"/>
                  <atom elementType="C" id="a28" x3="3.020989" y3="1.690305" z3="-1.051731"/>
                  <atom elementType="H" id="a29" x3="3.783785" y3="2.400859" z3="-0.686155"/>
                  <atom elementType="H" id="a30" x3="3.46734" y3="0.68929" z3="-1.129207"/>
                  <atom elementType="H" id="a31" x3="2.678718" y3="2.013241" z3="-2.051842"/>
                  <atom elementType="C" id="a32" x3="1.272628" y3="2.846906" z3="0.051454"/>
                  <atom elementType="H" id="a33" x3="0.833813" y3="3.214701" z3="-0.893142"/>
                  <atom elementType="H" id="a34" x3="0.468972" y3="2.681978" z3="0.781521"/>
                  <atom elementType="H" id="a35" x3="1.973157" y3="3.604398" z3="0.446236"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a2" order="S"/>
                  <bond atomRefs2="a17 a16" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
               </bondArray>
               <formula concise="C9H20LiNO4">
                  <atomArray count="9 20 1 1 4" elementType="C H Li N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">193.04159999999996</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C5H8NO2.2C2H6O.Li/c1-5(3-4-7)6(2)8;2*1-3-2;/h3,5H,1-2H3;2*1-2H3;/q-2;;;+2/rC9H20LiNO4/c1-9-7-8-12-10(14(3)4,15(5)6)13-11(9)2/h7,9H,1-6H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,4,14,13,3,1,16,2;20,24,18;28,32,19;17/E:;2*(1,2);/CRV:3.3,4.2,7-1,8-1;;;/rA:35nNOCCHCHHHHHHC2C3HOLi4O3O3CHHHCHHHCHHHCHHH/rB:s1;s1;s1;s3;s3;s4;s4;s4;s6;s6;s6;;s3s13;s14;s13;s2s16;s17;s17;s18;s20;s20;s20;s18;s24;s24;s24;s19;s28;s28;s28;s19;s32;s32;s32;/rC:-2.079,-.297,-1.1201;-.8511,.2873,-.8485;-2.9808,.0369,-.0305;-1.9077,-1.7272,-1.2822;-3.882,-.5893,-.1364;-3.3971,1.5054,-.102;-1.273,-1.9139,-2.163;-1.4214,-2.2005,-.4017;-2.8845,-2.2101,-1.4524;-3.8899,1.7142,-1.0658;-4.0961,1.7565,.7119;-2.5091,2.1492,-.0147;-1.1031,-.0938,1.6475;-2.3654,-.2897,1.341;-3.0035,-.6711,2.1444;.0374,.0801,1.9142;.7691,.0523,-.1854;2.0089,-1.4199,-.1754;1.9359,1.6105,-.1463;2.9398,-1.4808,.8904;2.5808,-2.1558,1.6877;3.9218,-1.8358,.5297;3.0497,-.4669,1.2988;1.7891,-2.6664,-.81;1.3518,-3.3967,-.1054;1.0911,-2.5017,-1.6416;2.7367,-3.0723,-1.2071;3.021,1.6903,-1.0517;3.7838,2.4009,-.6862;3.4673,.6893,-1.1292;2.6787,2.0132,-2.0518;1.2726,2.8469,.0515;.8338,3.2147,-.8931;.469,2.682,.7815;1.9732,3.6044,.4462;/R:/0/N:6,4,20,24,28,32,14,13,3,17,1,16,2,18,19/E:(3,4,5,6)(14,15)/CRV:7.3,8.2,10.4,14.3,15.3</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">-717.84863891274665</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1050.02140460282999</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-1767.85021841353478</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-3064.36794984780954</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1296.51773143427476</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02003808912287</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-1427.52934658932236</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">709.68070767657559</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.01150930432210</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">58.000026596760</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">58.000026596760</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">116.000053193520</scalar>
                     <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-63.753028432995</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.060104336</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.060104930</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.060109189</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.060110413</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.060110007</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.060108200</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.4257</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">N O C H Li</array>
                     <array dataType="xsd:double" dictRef="o:radius" size="5" units="nonsi:angstrom">1.8900 2.2940 1.8500 1.2000 1.8200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">TETRAHYDROFURAN</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4044</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.4400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2545</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1884.5475</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">984.1015</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="69">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:energy" size="69" units="nonsi:electronvolt">-524.1811 -523.8425 -523.7401 -520.7063 -392.4448 -282.9401 -281.1649 -281.1637 -281.1256 -281.0591 -280.4938 -279.7765 -279.5957 -279.2243 -54.6988 -32.9329 -31.9734 -31.8645 -30.1086 -25.1770 -23.8578 -23.2288 -23.1109 -22.8606 -20.6960 -20.6133 -20.4897 -18.5697 -17.0099 -16.6314 -16.4035 -16.3039 -16.2646 -16.1681 -16.1338 -15.9246 -15.5601 -15.2389 -14.9438 -14.4642 -14.1321 -13.7949 -13.7311 -13.6774 -13.3182 -13.1749 -13.0192 -12.4702 -12.3238 -12.1682 -12.0778 -11.9104 -10.5442 -10.4332 -10.3721 -8.7451 -8.4776 -6.8701 1.5104 1.9388 3.9592 3.9961 4.2343 4.4081 4.4227 4.8977 4.9768 5.2087 5.2521</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="35">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="35">N O C C H C H H H H H H C C H O Li O O C H H H C H H H C H H H C H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="35">-0.152199 -0.851381 0.112750 0.145446 0.014908 0.069310 0.027160 -0.010381 0.014252 0.013222 0.012588 0.025834 0.449303 -0.375185 0.082717 -0.393888 0.841641 -0.850458 -0.816322 0.243943 0.043783 0.041910 0.067345 0.265567 0.051325 0.067111 0.047887 0.265398 0.043176 0.058589 0.046207 0.245895 0.045627 0.064864 0.042056</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="35">N O C C H C H H H H H H C C H O Li O O C H H H C H H H C H H H C H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="35">0.042925 -0.809280 0.056320 0.033636 0.028299 -0.043106 0.025894 0.009368 0.018030 0.021107 0.021639 0.035468 0.355805 -0.165716 0.067086 -0.344848 0.345578 -0.566835 -0.562367 0.197643 0.047770 0.046621 0.071628 0.195084 0.046833 0.063065 0.046564 0.194321 0.046248 0.066685 0.047325 0.199437 0.047903 0.068734 0.045137</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="35">N O C C H C H H H H H H C C H O Li O O C H H H C H H H C H H H C H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="35">7.1522 8.8514 5.8872 5.8546 0.9851 5.9307 0.9728 1.0104 0.9857 0.9868 0.9874 0.9742 5.5507 6.3752 0.9173 8.3939 2.1584 8.8505 8.8163 5.7561 0.9562 0.9581 0.9327 5.7344 0.9487 0.9329 0.9521 5.7346 0.9568 0.9414 0.9538 5.7541 0.9544 0.9351 0.9579</array>
                     <array dataType="xsd:double" dictRef="o:za" size="35">7.0000 8.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 8.0000 3.0000 8.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="35">-0.1522 -0.8514 0.1128 0.1454 0.0149 0.0693 0.0272 -0.0104 0.0143 0.0132 0.0126 0.0258 0.4493 -0.3752 0.0827 -0.3939 0.8416 -0.8505 -0.8163 0.2439 0.0438 0.0419 0.0673 0.2656 0.0513 0.0671 0.0479 0.2654 0.0432 0.0586 0.0462 0.2459 0.0456 0.0649 0.0421</array>
                     <array dataType="xsd:double" dictRef="o:va" size="35">3.1492 1.2694 4.0089 3.8886 0.9819 3.9197 0.9850 1.0087 0.9921 1.0021 0.9912 1.0101 3.8761 3.8584 0.9935 2.0444 0.3653 2.0595 1.9913 3.8483 0.9822 0.9827 0.9924 3.8472 0.9776 0.9936 0.9820 3.8512 0.9817 0.9925 0.9807 3.8539 0.9810 0.9953 0.9817</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="35">3.1492 1.2694 4.0089 3.8886 0.9819 3.9197 0.9850 1.0087 0.9921 1.0021 0.9912 1.0101 3.8761 3.8584 0.9935 2.0444 0.3653 2.0595 1.9913 3.8483 0.9822 0.9827 0.9924 3.8472 0.9776 0.9936 0.9820 3.8512 0.9817 0.9925 0.9807 3.8539 0.9810 0.9953 0.9817</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="35">0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 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="34">1.0209 1.0195 0.9950 0.1297 0.2213 0.9316 1.0736 0.9266 0.9769 0.9381 0.9676 0.9624 0.9656 0.9656 1.8421 1.8152 0.9261 0.1326 0.9407 0.9633 0.9489 0.9363 0.9658 0.9657 0.9548 0.9549 0.9490 0.9477 0.9560 0.9530 0.9590 0.9694 0.9564 0.9520</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="34">0 1 0 2 0 3 1 12 1 16 2 4 2 5 2 13 3 6 3 7 3 8 5 9 5 10 5 11 12 13 12 15 13 14 13 15 17 19 17 23 18 27 18 31 19 20 19 21 19 22 23 24 23 25 23 26 27 28 27 29 27 30 31 32 31 33 31 34</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.060106379</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-717.908755385117</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">4.150416870 -1.861605358 2.288811512 -0.965189982 0.175134901 -0.790055080 -4.629464063 5.183533092 0.554069029</array>
                  <scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.483915791</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.313612189</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">213.20</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-717.90875539</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.29393809</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.01867781</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">-717.59330694</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02151035</scalar>
                     <scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.29393809</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.31544844</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-717.59330694</scalar>
                  <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-717.59236273</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">0.03487805</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01541225</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.01994347</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.07023376</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-717.59236273</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.07023376</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-717.66259650</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.24615889</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
