<?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:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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="gaussian.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">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-EXP-1-50</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">GFERNAN</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">(SMD = 2-propanol)-MN15/BS1</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Dec-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">44</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">44</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RMN15</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">temperature=333.15</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">mn15/def2svp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=2-propanol,smd)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.27552"
                        y3="0.39619"
                        z3="2.68629"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.05043"
                        y3="0.80045"
                        z3="2.41108"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.83293"
                        y3="-0.06683"
                        z3="1.73786"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.56504"
                        y3="-1.2624"
                        z3="1.66994"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.89684"
                        y3="0.55627"
                        z3="1.20272"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.77632"
                        y3="1.56397"
                        z3="1.08154"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.81929"
                        y3="-0.06872"
                        z3="0.26282"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.6300"
                        y3="-0.5990"
                        z3="0.78479"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.37908"
                        y3="1.06084"
                        z3="-0.62622"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.91458"
                        y3="0.56644"
                        z3="-1.46137"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.06367"
                        y3="-1.07408"
                        z3="-0.62189"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-2.39101"
                        y3="-2.2743"
                        z3="-0.60559"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-1.07094"
                        y3="-0.58541"
                        z3="-1.24285"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.6392"
                        y3="1.11623"
                        z3="3.43055"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.2832"
                        y3="-0.60996"
                        z3="3.13503"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.17449"
                        y3="0.43232"
                        z3="1.43514"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.19087"
                        y3="0.68977"
                        z3="1.78706"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.73297"
                        y3="1.43543"
                        z3="0.38881"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.6656"
                        y3="0.82956"
                        z3="-0.87526"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.23702"
                        y3="1.54541"
                        z3="-1.99534"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.86099"
                        y3="2.87672"
                        z3="-1.82926"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.91579"
                        y3="3.48153"
                        z3="-0.56556"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.3557"
                        y3="2.76752"
                        z3="0.55114"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.16248"
                        y3="1.06003"
                        z3="-2.97094"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.49726"
                        y3="3.44942"
                        z3="-2.68455"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.59941"
                        y3="4.52056"
                        z3="-0.45298"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.37801"
                        y3="3.23927"
                        z3="1.53679"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.69533"
                        y3="-3.16085"
                        z3="0.10056"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.4687"
                        y3="-2.89402"
                        z3="-1.25992"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.13528"
                        y3="-1.60297"
                        z3="-1.68637"/>
                  <atom elementType="C"
                        id="a31"
                        x3="2.04219"
                        y3="-0.58133"
                        z3="-0.73498"/>
                  <atom elementType="C"
                        id="a32"
                        x3="2.29239"
                        y3="-0.84383"
                        z3="0.62583"/>
                  <atom elementType="C"
                        id="a33"
                        x3="2.61232"
                        y3="-2.13213"
                        z3="1.05005"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.95258"
                        y3="-4.17372"
                        z3="0.41838"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.55057"
                        y3="-3.70249"
                        z3="-1.99019"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.93154"
                        y3="-1.39941"
                        z3="-2.73983"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.79146"
                        y3="-2.34499"
                        z3="2.10737"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-4.35062"
                        y3="1.96407"
                        z3="0.11191"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.65401"
                        y3="2.7922"
                        z3="-0.54322"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.24605"
                        y3="1.40901"
                        z3="0.42549"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.87784"
                        y3="2.39675"
                        z3="1.00747"/>
                  <atom elementType="O"
                        id="a42"
                        x3="-2.31072"
                        y3="1.84181"
                        z3="-1.09239"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.60877"
                        y3="1.19985"
                        z3="-1.35388"/>
                  <atom elementType="Na"
                        id="a44"
                        x3="-0.1284"
                        y3="-2.48696"
                        z3="-0.22608"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a44 a11" order="S"/>
                  <bond atomRefs2="a44 a13" order="S"/>
                  <bond atomRefs2="a44 a12" order="S"/>
                  <bond atomRefs2="a44 a4" order="S"/>
               </bondArray>
               <formula concise="C19H18NO5Na"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">345.1967699999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H18NO5.Na/c1-11(21)17(18(22)23)20-19(24)25-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;/h2-9,11,16-17,20-21H,10H2,1H3;/q-3;+3/rC19H18NNaO5/c1-11(22)17-19-21(25-19,26-19)24-18(20-17)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16-17,20,22H,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,21,29,22,28,20,30,23,33,1,9,19,31,18,32,16,7,11,3,5,42,12,13,4,2;44/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(22,23);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.3,19.3,22-1,23-1,24-1;/rA:44nCOC3ONHCHCHCOOHHCHC3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHCHHHOHNa4/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s7;s11;s11;s1;s1;s1;s16;s16;s18;s19;s20;s21;s18s22;s20;s21;s22;s23;;s28;s29;s19s30;s16s31;s28s32;s28;s29;s30;s33;s9;s38;s38;s38;s9;s42;s4s11s12s13;/rC:1.2755,.3962,2.6863;-.0504,.8004,2.4111;-.8329,-.0668,1.7379;-.565,-1.2624,1.6699;-1.8968,.5563,1.2027;-1.7763,1.564,1.0815;-2.8193,-.0687,.2628;-3.63,-.599,.7848;-3.3791,1.0608,-.6262;-3.9146,.5664,-1.4614;-2.0637,-1.0741,-.6219;-2.391,-2.2743,-.6056;-1.0709,-.5854,-1.2429;1.6392,1.1162,3.4306;1.2832,-.61,3.135;2.1745,.4323,1.4351;3.1909,.6898,1.7871;1.733,1.4354,.3888;1.6656,.8296,-.8753;1.237,1.5454,-1.9953;.861,2.8767,-1.8293;.9158,3.4815,-.5656;1.3557,2.7675,.5511;1.1625,1.06,-2.9709;.4973,3.4494,-2.6846;.5994,4.5206,-.453;1.378,3.2393,1.5368;2.6953,-3.1608,.1006;2.4687,-2.894,-1.2599;2.1353,-1.603,-1.6864;2.0422,-.5813,-.735;2.2924,-.8438,.6258;2.6123,-2.1321,1.05;2.9526,-4.1737,.4184;2.5506,-3.7025,-1.9902;1.9315,-1.3994,-2.7398;2.7915,-2.345,2.1074;-4.3506,1.9641,.1119;-4.654,2.7922,-.5432;-5.2461,1.409,.4255;-3.8778,2.3967,1.0075;-2.3107,1.8418,-1.0924;-1.6088,1.1999,-1.3539;-.1284,-2.487,-.2261;/R:/0/N:38,21,29,22,28,20,30,23,33,1,9,19,31,18,32,16,7,3,11,5,44,42,2,4,12,13/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.3,21.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=NaThr_optsmd_c2.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=22</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=0.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=44GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq=noraman temperature=333.15 mn15/def2svp scrf=(solvent=2-pro</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1,112=333150/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=73,74=-73/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=73/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=73,74=-73/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=73/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">(SMD = 2-propanol)-MN15/BS1</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 1 2 3 3 4 5 5 7 7 7 9 9 9 11 11 11 12 16 16 16 18 18 19 19 20 20 21 21 22 22 23 28 28 28 29 29 30 30 31 32 33 38 38 38 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 14 15 16 3 4 5 44 6 7 8 9 11 10 38 42 12 13 44 44 17 18 32 19 23 20 31 21 24 22 25 23 26 27 29 33 34 30 35 31 36 32 33 37 39 40 41 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4133 1.0976 1.1017 1.541 1.3482 1.2271 1.3441 2.2989 1.0221 1.4577 1.1004 1.5426 1.5377 1.1085 1.5181 1.4031 1.2442 1.2688 2.4286 2.3041 1.106 1.5152 1.5157 1.4034 1.394 1.3967 1.467 1.3933 1.0922 1.4021 1.0917 1.3966 1.0919 1.093 1.4048 1.4024 1.0923 1.3999 1.0925 1.3991 1.0921 1.4083 1.3936 1.0933 1.0987 1.0992 1.1013 0.9865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">2 2 2 14 14 15 1 2 2 4 3 3 3 6 5 5 5 8 8 9 7 7 7 10 10 38 7 7 7 12 13 1 1 1 17 17 18 16 16 19 18 18 20 19 19 21 20 20 22 21 21 23 18 18 22 29 29 33 28 28 30 29 29 31 19 19 30 16 16 31 28 28 32 9 9 9 39 39 40 9 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 1 2 3 3 3 4 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 16 16 16 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 38 38 38 38 38 38 42 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">14 15 16 15 16 16 3 4 5 5 44 6 7 7 8 9 11 9 11 11 10 38 42 38 42 42 12 13 44 13 44 17 18 32 18 32 32 19 23 23 20 31 31 21 24 24 22 25 25 23 26 26 22 27 27 33 34 34 30 35 35 31 36 36 30 32 32 31 33 33 32 37 37 39 40 41 40 41 41 43 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">104.79 110.3095 112.4888 108.7003 109.9906 110.3674 117.2432 121.8491 111.1006 127.0454 127.3079 114.2635 123.9765 114.89 111.5295 106.6954 109.8973 111.0316 108.656 108.9948 106.4354 112.8107 108.8289 108.8166 111.4561 108.5229 119.597 114.4719 132.7015 125.7183 71.3582 106.4518 113.9649 117.3314 109.4759 107.1214 102.2007 110.4975 129.1291 120.2955 121.0511 108.4665 130.4209 118.4866 120.6304 120.8418 120.6015 119.8535 119.5286 120.8285 119.4769 119.6909 118.7316 120.7948 120.4549 120.4511 119.7303 119.8123 120.571 119.6486 119.7801 118.8228 120.6743 120.4916 130.8678 108.4981 120.6065 110.193 129.3208 120.4804 119.0538 120.1486 120.7967 109.5895 111.0764 110.7581 109.0131 107.8978 108.4291 105.525 70.9241 84.2704</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="124">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">14 15 16 2 2 2 14 14 14 15 15 15 1 1 2 5 2 2 4 4 3 3 3 3 3 6 6 6 5 5 5 8 8 8 11 11 11 5 5 5 8 8 8 9 9 9 7 7 7 10 10 10 42 42 42 7 10 38 7 13 1 1 17 17 32 32 1 1 17 17 18 18 16 16 23 23 16 16 19 19 18 18 31 31 18 18 20 20 19 19 24 24 20 20 25 25 21 21 26 26 33 33 34 34 29 29 34 34 28 28 35 35 29 29 36 36 19 19 30 30 16 16 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">2 2 2 16 16 16 16 16 16 16 16 16 3 3 4 4 5 5 5 5 44 44 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 38 38 38 38 38 38 38 38 38 42 42 42 44 44 18 18 18 18 18 18 32 32 32 32 32 32 19 19 19 19 23 23 23 23 20 20 20 20 31 31 31 31 21 21 21 21 22 22 22 22 23 23 23 23 29 29 29 29 33 33 33 33 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">3 3 3 17 18 32 17 18 32 17 18 32 4 5 44 44 6 7 6 7 11 12 8 9 11 8 9 11 10 38 42 10 38 42 10 38 42 12 13 44 12 13 44 12 13 44 39 40 41 39 40 41 39 40 41 43 43 43 4 4 19 23 19 23 19 23 31 33 31 33 31 33 20 31 20 31 22 27 22 27 21 24 21 24 30 32 30 32 22 25 22 25 23 26 23 26 18 27 18 27 30 35 30 35 32 37 32 37 31 36 31 36 19 32 19 32 16 33 16 33 28 37 28 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">-166.5598 -49.7326 73.9691 147.7323 26.9554 -92.3894 31.3345 -89.4425 151.2127 -88.5982 150.6249 31.2801 18.9467 -161.8072 -118.6958 62.1853 21.4938 170.8636 -159.3085 -9.9387 -44.7696 -72.7503 87.4608 -151.133 -33.1029 -123.3396 -1.9334 116.0967 168.8799 -71.8532 48.6467 -69.3983 49.8686 170.3685 50.2587 169.5256 -69.9745 119.5759 -55.4247 31.2569 -2.7085 -177.7091 -91.0275 -123.8275 61.1718 147.8535 175.5546 -63.9316 56.625 -66.5679 53.9459 174.5025 54.8797 175.3935 -64.0498 42.8748 -74.2034 165.9836 -0.755 105.7188 -130.0651 46.6771 110.8616 -72.3961 -2.4634 174.2789 129.181 -51.7112 -111.2949 67.8129 3.7633 -177.1288 177.8176 0.3873 0.7441 -176.6862 -176.6406 1.7917 -0.175 178.2573 -0.719 -178.403 176.0788 -1.6052 -179.8678 2.0832 3.0242 -175.0248 0.1434 -178.3771 177.8223 -0.6982 0.4165 -178.8848 178.9417 -0.3595 -0.3968 -178.8346 178.903 0.4651 -1.0495 179.1425 179.8679 0.0599 0.4586 -179.8866 179.5405 -0.8048 0.4976 -178.2888 -179.6947 1.5189 -177.2257 0.6245 1.563 179.4132 -3.7327 177.0681 177.9814 -1.2178 -178.3665 1.9811 0.662 -178.9905</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 28 out of a maximum of 264</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="126">0.00110 0.00356 0.00491 0.00614 0.00825 0.00941 0.00971 0.01424 0.01589 0.01616 0.01709 0.01782 0.01885 0.01941 0.02043 0.02060 0.02080 0.02098 0.02107 0.02119 0.02131 0.02148 0.02161 0.02172 0.02219 0.02292 0.02386 0.02744 0.04039 0.04482 0.04521 0.04710 0.04870 0.05011 0.05393 0.05592 0.05629 0.05734 0.05815 0.05863 0.06251 0.06615 0.06796 0.07480 0.07851 0.10042 0.10964 0.11876 0.14955 0.15436 0.15642 0.15933 0.15985 0.15997 0.15997 0.15999 0.16000 0.16000 0.16006 0.16013 0.16085 0.16199 0.16826 0.17882 0.17943 0.20138 0.20995 0.21518 0.21980 0.22009 0.22307 0.22586 0.22747 0.23877 0.24514 0.24533 0.24793 0.24899 0.26480 0.28965 0.29383 0.29710 0.30661 0.31360 0.32755 0.33004 0.33510 0.33593 0.33627 0.33778 0.33850 0.33965 0.34433 0.34479 0.34522 0.34551 0.34564 0.34584 0.34598 0.34643 0.35072 0.35493 0.36391 0.37385 0.39469 0.40817 0.41999 0.42154 0.42345 0.44012 0.44142 0.45044 0.45380 0.45425 0.45732 0.46186 0.46439 0.46510 0.47567 0.51305 0.52688 0.54653 0.77848 0.78503 0.86843 1.79189</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-4.29803319e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="254">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="254">2.69059 2.07215 2.08001 2.90371 2.52882 2.32706 2.53858 4.35122 1.92957 2.74725 2.08038 2.91178 2.90209 2.09367 2.86467 2.66390 2.36142 2.39388 4.70469 4.53150 2.08837 2.86198 2.86251 2.65683 2.63460 2.64177 2.77645 2.63761 2.06554 2.65029 2.06463 2.64253 2.06479 2.06590 2.65538 2.65039 2.06422 2.64654 2.06453 2.64580 2.06517 2.66239 2.63538 2.06611 2.07816 2.07737 2.08173 1.86155 1.82468 1.92639 1.96016 1.89362 1.92141 1.93367 2.06602 2.14216 1.95029 2.19059 2.23123 2.02462 2.15842 2.04722 1.94714 1.87952 1.92044 1.92127 1.89550 1.89954 1.85600 1.96871 1.90308 1.89831 1.93941 1.89867 2.09085 2.01267 2.30344 2.17828 1.23246 1.84913 1.98883 2.04879 1.91430 1.87415 1.78476 1.92803 2.25432 2.09958 2.11198 1.89277 2.27759 2.06792 2.10608 2.10895 2.10513 2.09068 2.08735 2.10848 2.08655 2.08814 2.07317 2.10715 2.10270 2.10537 2.08762 2.09017 2.10421 2.08832 2.09063 2.07099 2.10532 2.10682 2.28342 1.89128 2.10810 1.92574 2.25539 2.10190 2.07561 2.10002 2.10755 1.91438 1.93392 1.94050 1.89517 1.88424 1.89435 1.84245 1.20336 1.41228 -2.90611 -0.87303 1.29416 2.60498 0.49876 -1.58620 0.57955 -1.52667 2.67156 -1.51506 2.66191 0.57695 0.33332 -2.82582 -2.02531 1.13630 0.27751 3.06513 -2.88222 -0.09460 -0.88466 -1.37442 1.46765 -2.70544 -0.63743 -2.03214 0.07796 2.14597 2.97305 -1.23082 0.88051 -1.18390 0.89542 3.00675 0.89166 2.97098 -1.20088 2.09276 -0.99507 0.50738 -0.04314 -3.13097 -1.62852 -2.13477 1.06059 2.56304 3.08720 -1.10384 1.00448 -1.14139 0.95075 3.05907 0.97336 3.06551 -1.10935 0.71424 -1.32597 2.86783 0.06808 1.93649 -2.26579 0.82114 1.94802 -1.24824 -0.03690 3.05003 2.25041 -0.91048 -1.95401 1.16828 0.06034 -3.10056 3.10396 0.00214 0.01145 -3.09037 -3.08242 0.03998 -0.00015 3.12225 -0.01535 -3.13368 3.07663 -0.04170 -3.13439 0.03727 0.05203 -3.05950 0.00825 -3.12614 3.12654 -0.00785 0.00283 -3.13520 3.13723 -0.00080 -0.00689 -3.12935 3.13113 0.00867 -0.01535 3.13374 3.13318 -0.00092 0.00699 -3.13878 -3.14155 -0.00413 0.00675 -3.12412 3.14084 0.00997 -3.09849 0.00989 0.03237 3.14075 -0.06212 3.09682 3.10595 -0.01830 -3.11098 0.03481 0.00962 -3.12777</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">2 2 2 14 14 15 1 2 2 4 3 3 3 6 5 5 5 8 8 9 7 7 7 10 10 38 7 7 7 12 13 1 1 1 17 17 18 16 16 19 18 18 20 19 19 21 20 20 22 21 21 23 18 18 22 29 29 33 28 28 30 29 29 31 19 19 30 16 16 31 28 28 32 9 9 9 39 39 40 9 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 1 2 3 3 3 4 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 16 16 16 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 38 38 38 38 38 38 42 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">14 15 16 15 16 16 3 4 5 5 44 6 7 7 8 9 11 9 11 11 10 38 42 38 42 42 12 13 44 13 44 17 18 32 18 32 32 19 23 23 20 31 31 21 24 24 22 25 25 23 26 26 22 27 27 33 34 34 30 35 35 31 36 36 30 32 32 31 33 33 32 37 37 39 40 41 40 41 41 43 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">104.5463 110.3742 112.3088 108.4964 110.0887 110.791 118.3744 122.7366 111.7436 125.5114 127.8398 116.002 123.6682 117.2969 111.5631 107.6885 110.0329 110.0807 108.6043 108.8355 106.3409 112.7988 109.0386 108.7654 111.1199 108.7859 119.797 115.3177 131.9775 124.8061 70.615 105.9473 113.9514 117.3869 109.6812 107.381 102.2595 110.468 129.1628 120.2972 121.0075 108.4479 130.4961 118.483 120.6697 120.8337 120.6153 119.7871 119.5963 120.8072 119.5506 119.6419 118.7841 120.731 120.4757 120.629 119.6117 119.7581 120.5624 119.6521 119.7841 118.6589 120.6262 120.712 130.8304 108.3626 120.7854 110.3366 129.2244 120.4299 118.9238 120.3223 120.7535 109.6858 110.8054 111.1827 108.5851 107.9591 108.5382 105.5643 68.9472 80.9175</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="123">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">14 15 16 2 2 2 14 14 14 15 15 15 1 1 2 5 2 2 4 4 3 3 3 3 3 6 6 6 5 5 5 8 8 8 11 11 11 5 5 5 8 8 8 9 9 9 7 7 7 10 10 10 42 42 42 7 10 38 7 13 1 1 17 17 32 32 1 1 17 17 18 18 16 16 23 23 16 16 19 19 18 18 31 31 18 18 20 20 19 19 24 24 20 20 25 25 21 21 26 26 33 33 34 34 29 29 34 34 28 28 35 35 29 29 36 36 19 19 30 30 16 16 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">2 2 2 16 16 16 16 16 16 16 16 16 3 3 4 4 5 5 5 5 44 44 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 38 38 38 38 38 38 38 38 38 42 42 42 44 44 18 18 18 18 18 18 32 32 32 32 32 32 19 19 19 19 23 23 23 23 20 20 20 20 31 31 31 31 21 21 21 21 22 22 22 22 23 23 23 23 29 29 29 29 33 33 33 33 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">3 3 3 17 18 32 17 18 32 17 18 32 4 5 44 44 6 7 6 7 11 12 8 9 11 8 9 11 10 38 42 10 38 42 10 38 42 12 13 44 12 13 44 12 13 44 39 40 41 39 40 41 39 40 41 43 43 43 4 4 19 23 19 23 19 23 31 33 31 33 31 33 20 31 20 31 22 27 22 27 21 24 21 24 30 32 30 32 22 25 22 25 23 26 23 26 18 27 18 27 30 35 30 35 32 37 32 37 31 36 31 36 19 32 19 32 16 33 16 33 28 37 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">-166.5079 -50.0211 74.1499 149.2541 28.5768 -90.8825 33.2059 -87.4715 153.0692 -86.8064 152.5163 33.057 19.0976 -161.9077 -116.0419 65.1053 15.9 175.619 -165.1388 -5.4199 -50.6872 -78.7485 84.0899 -155.0106 -36.5222 -116.4329 4.4666 122.9551 170.3431 -70.5207 50.4493 -67.8324 51.3038 172.2738 51.0884 170.2247 -68.8053 119.9063 -57.0134 29.0707 -2.4717 -179.3914 -93.3073 -122.3131 60.7672 146.8513 176.8835 -63.2453 57.5525 -65.3971 54.4741 175.2719 55.7696 175.6408 -63.5613 40.9227 -75.9724 164.3148 3.9006 110.9528 -129.8202 47.0478 111.6131 -71.5189 -2.1142 174.7538 128.9391 -52.1668 -111.9566 66.9374 3.4571 -177.6488 177.8439 0.1225 0.6562 -177.0652 -176.6099 2.2907 -0.0087 178.8919 -0.8792 -179.5465 176.2779 -2.3894 -179.5872 2.1353 2.9812 -175.2962 0.4725 -179.1148 179.1375 -0.4497 0.1619 -179.6337 179.7499 -0.0456 -0.3948 -179.2983 179.4005 0.497 -0.8797 179.5498 179.5178 -0.0527 0.4003 -179.8389 -179.9977 -0.2369 0.3868 -178.9987 179.9567 0.5712 -177.5301 0.5668 1.8549 179.9519 -3.5591 177.4345 177.9579 -1.0485 -178.2459 1.9944 0.5515</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.275517"
                                 y3="0.39619"
                                 z3="2.686288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.05043"
                                 y3="0.800445"
                                 z3="2.411081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.832925"
                                 y3="-0.066831"
                                 z3="1.737862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.565037"
                                 y3="-1.262395"
                                 z3="1.669936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.896837"
                                 y3="0.556271"
                                 z3="1.202724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-1.776316"
                                 y3="1.563967"
                                 z3="1.081537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.819294"
                                 y3="-0.068722"
                                 z3="0.262824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-3.630001"
                                 y3="-0.598995"
                                 z3="0.784789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.379081"
                                 y3="1.060843"
                                 z3="-0.626215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.91458"
                                 y3="0.566444"
                                 z3="-1.461369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.063672"
                                 y3="-1.074081"
                                 z3="-0.621894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.391012"
                                 y3="-2.274302"
                                 z3="-0.60559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.070938"
                                 y3="-0.585408"
                                 z3="-1.242847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.639198"
                                 y3="1.116228"
                                 z3="3.430549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.283196"
                                 y3="-0.609962"
                                 z3="3.135033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.174485"
                                 y3="0.43232"
                                 z3="1.435136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.19087"
                                 y3="0.689766"
                                 z3="1.787062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.732968"
                                 y3="1.435432"
                                 z3="0.388806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.6656"
                                 y3="0.829559"
                                 z3="-0.875264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.237019"
                                 y3="1.545413"
                                 z3="-1.995339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.860985"
                                 y3="2.876715"
                                 z3="-1.82926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.915788"
                                 y3="3.481532"
                                 z3="-0.56556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.355695"
                                 y3="2.767518"
                                 z3="0.551141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.162483"
                                 y3="1.060033"
                                 z3="-2.970936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.497258"
                                 y3="3.449422"
                                 z3="-2.684548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.599406"
                                 y3="4.520562"
                                 z3="-0.452984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.378014"
                                 y3="3.23927"
                                 z3="1.536789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.695333"
                                 y3="-3.160854"
                                 z3="0.100564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.468695"
                                 y3="-2.894015"
                                 z3="-1.259918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.135279"
                                 y3="-1.602966"
                                 z3="-1.686371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.042187"
                                 y3="-0.581332"
                                 z3="-0.734976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.292394"
                                 y3="-0.843826"
                                 z3="0.625831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="2.612316"
                                 y3="-2.132133"
                                 z3="1.050049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.952577"
                                 y3="-4.173716"
                                 z3="0.418381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.550571"
                                 y3="-3.702485"
                                 z3="-1.990186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.931539"
                                 y3="-1.39941"
                                 z3="-2.739834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.791462"
                                 y3="-2.344995"
                                 z3="2.107368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-4.35062"
                                 y3="1.964067"
                                 z3="0.111908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.654014"
                                 y3="2.792202"
                                 z3="-0.543215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.246045"
                                 y3="1.409013"
                                 z3="0.425485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.877838"
                                 y3="2.396747"
                                 z3="1.007475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a42"
                                 x3="-2.310724"
                                 y3="1.841811"
                                 z3="-1.092386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.608774"
                                 y3="1.19985"
                                 z3="-1.35388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Na"
                                 id="a44"
                                 x3="-0.128398"
                                 y3="-2.486959"
                                 z3="-0.226083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a42" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a28 a34" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a36" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a38 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a44 a11" order="S"/>
                           <bond atomRefs2="a44 a13" order="S"/>
                           <bond atomRefs2="a44 a12" order="S"/>
                           <bond atomRefs2="a44 a4" order="S"/>
                        </bondArray>
                        <formula concise="C19H18NO5Na"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">345.1967699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H18NO5.Na/c1-11(21)17(18(22)23)20-19(24)25-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;/h2-9,11,16-17,20-21H,10H2,1H3;/q-3;+3/rC19H18NNaO5/c1-11(22)17-19-21(25-19,26-19)24-18(20-17)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16-17,20,22H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,21,29,22,28,20,30,23,33,1,9,19,31,18,32,16,7,11,3,5,42,12,13,4,2;44/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(22,23);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.3,19.3,22-1,23-1,24-1;/rA:44nCOC3ONHCHCHCOOHHCHC3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHCHHHOHNa4/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s7;s11;s11;s1;s1;s1;s16;s16;s18;s19;s20;s21;s18s22;s20;s21;s22;s23;;s28;s29;s19s30;s16s31;s28s32;s28;s29;s30;s33;s9;s38;s38;s38;s9;s42;s4s11s12s13;/rC:1.2755,.3962,2.6863;-.0504,.8004,2.4111;-.8329,-.0668,1.7379;-.565,-1.2624,1.6699;-1.8968,.5563,1.2027;-1.7763,1.564,1.0815;-2.8193,-.0687,.2628;-3.63,-.599,.7848;-3.3791,1.0608,-.6262;-3.9146,.5664,-1.4614;-2.0637,-1.0741,-.6219;-2.391,-2.2743,-.6056;-1.0709,-.5854,-1.2428;1.6392,1.1162,3.4305;1.2832,-.61,3.135;2.1745,.4323,1.4351;3.1909,.6898,1.7871;1.733,1.4354,.3888;1.6656,.8296,-.8753;1.237,1.5454,-1.9953;.861,2.8767,-1.8293;.9158,3.4815,-.5656;1.3557,2.7675,.5511;1.1625,1.06,-2.9709;.4973,3.4494,-2.6845;.5994,4.5206,-.453;1.378,3.2393,1.5368;2.6953,-3.1609,.1006;2.4687,-2.894,-1.2599;2.1353,-1.603,-1.6864;2.0422,-.5813,-.735;2.2924,-.8438,.6258;2.6123,-2.1321,1.05;2.9526,-4.1737,.4184;2.5506,-3.7025,-1.9902;1.9315,-1.3994,-2.7398;2.7915,-2.345,2.1074;-4.3506,1.9641,.1119;-4.654,2.7922,-.5432;-5.246,1.409,.4255;-3.8778,2.3967,1.0075;-2.3107,1.8418,-1.0924;-1.6088,1.1999,-1.3539;-.1284,-2.487,-.2261;/R:/0/N:38,21,29,22,28,20,30,23,33,1,9,19,31,18,32,16,7,3,11,5,44,42,2,4,12,13/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.3,21.4</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 1.413257 0.000000 2.357844 1.348217 0.000000 2.677968 2.251538 1.227091 0.000000 3.505769 2.220128 1.344075 2.302070 0.000000 3.640414 2.308535 1.995057 3.130772 1.022087 0.000000 4.780878 3.610688 2.474147 2.913159 1.457723 2.103275 0.000000 5.354456 4.173318 3.002529 3.258464 2.124421 2.864020 1.100401 0.000000 5.751497 4.513634 3.652865 4.311448 2.407625 2.395497 1.542618 2.192933 0.000000 6.645988 5.475608 4.486949 4.936513 3.341973 3.468947 2.139142 2.546460 1.108455 0.000000 4.925033 4.094622 2.845653 2.744787 2.452573 3.153339 1.537673 2.158205 2.507632 2.611877 0.000000 5.604589 4.902315 3.576637 3.088067 3.395048 4.237518 2.408766 2.504975 3.478491 3.335184 1.244165 0.000000 4.680544 4.038962 3.034831 3.032911 2.822474 3.243475 2.364478 3.265011 2.901362 3.075844 1.268820 2.236304 0.000000 1.097562 1.998469 3.221213 3.690021 4.216669 4.169420 5.596136 6.140561 6.453180 7.421427 5.910245 6.635413 5.664012 0.000000 1.101714 2.071693 2.593269 2.447068 3.899555 4.278250 5.037157 5.446400 6.218955 7.037593 5.052864 5.501099 4.970753 1.787120 0.000000 1.541048 2.457281 3.063545 3.229887 4.079834 4.124862 5.153949 5.931157 5.957038 6.744216 4.945967 5.686311 4.328988 2.176220 2.184124 0.000000 2.136205 3.302677 4.094604 4.234559 5.122893 5.092635 6.246653 7.013540 7.008984 7.813766 6.043545 6.757802 5.382325 2.300132 2.673114 1.105970 0.000000 2.562754 2.770075 3.265050 3.768341 3.822417 3.579312 4.795982 5.749533 5.225288 6.006087 4.661936 5.635438 3.822038 3.059883 3.453649 1.515248 2.153280 0.000000 3.608965 3.707515 3.724858 3.978700 4.133241 4.026812 4.713431 5.730614 5.056117 5.617042 4.194700 5.114956 3.102562 4.315426 4.277959 2.398898 3.071477 1.403386 0.000000 4.820770 4.650703 4.562980 4.956353 4.585527 4.306704 4.915120 6.001290 4.839183 5.270909 4.432004 5.448324 3.230063 5.457674 5.564934 3.726389 4.342375 2.437665 1.396673 0.000000 5.168657 4.808541 4.925257 5.604475 4.709880 4.141425 5.157215 6.251621 4.766851 5.317774 5.061634 6.213359 4.007805 5.600939 6.081068 4.284464 4.825857 2.785223 2.397574 1.393323 0.000000 4.497027 4.120946 4.577623 5.449324 4.426606 3.692886 5.219326 6.256064 4.930448 5.712501 5.443709 6.638234 4.576658 4.699667 5.528987 3.858082 4.301719 2.401067 2.773282 2.428171 1.402050 0.000000 3.191939 3.050564 3.772519 4.602294 3.986620 3.396962 5.055484 6.020396 5.168850 6.055636 5.275032 6.387158 4.510993 3.331385 4.253131 2.627739 3.035197 1.393966 2.426182 2.827045 2.433715 1.396551 0.000000 5.697161 5.523102 5.236817 5.469524 5.199293 5.031205 5.252222 6.310764 5.111117 5.319680 4.525541 5.416639 3.268323 6.419457 6.331375 4.564169 5.185557 3.428446 2.167507 1.092217 2.166716 3.422039 3.918911 0.000000 6.226861 5.769097 5.804406 6.503170 5.404896 4.786175 5.662496 6.742421 4.996804 5.410364 5.592404 6.739821 4.562630 6.643962 7.138895 5.374736 5.904790 3.876679 3.391491 2.155807 1.091700 2.160164 3.416371 2.496742 0.000000 5.227102 4.739665 5.281624 6.269395 4.968722 4.091487 5.767271 6.754986 5.275227 6.085060 6.198431 7.425366 5.429997 5.268063 6.297913 4.770702 5.138919 3.392875 3.865048 3.411293 2.159813 1.091950 2.157175 4.316526 2.477429 0.000000 3.068380 2.958497 3.982334 4.904912 4.246732 3.600513 5.493923 6.354368 5.661633 6.644133 5.925379 7.013902 5.324651 2.856895 4.168928 2.919532 3.138320 2.167415 3.421610 3.919816 3.424770 2.166152 1.092955 5.011498 4.317358 2.491412 0.000000 4.621083 5.345053 4.970144 4.086207 6.009975 6.578897 6.324454 6.858654 7.432997 7.747473 5.246398 5.211097 4.756309 5.522468 4.208228 3.868238 4.232860 4.704793 4.235090 5.354292 6.598583 6.908820 6.094526 5.440554 7.502275 7.981446 6.690266 0.000000 5.274625 5.785435 5.280185 4.522141 6.084977 6.586056 6.185778 6.829498 7.087945 7.263715 4.925605 4.942564 4.225986 6.226604 5.092926 4.291198 4.759108 4.690810 3.828567 4.665446 6.017492 6.598580 6.047451 4.502029 6.793771 7.689040 6.828495 1.404806 0.000000 4.884257 5.229036 4.784905 4.321168 5.409911 5.743810 5.540854 6.352405 6.215141 6.431000 4.363945 4.701711 3.392929 5.815753 4.995802 3.726625 4.293673 3.701361 2.606851 3.288559 4.659591 5.347476 4.971453 3.112556 5.404266 6.432554 5.865958 2.435942 1.399941 0.000000 3.639832 4.023186 3.826997 3.611795 4.534835 4.741623 4.989226 5.872284 5.665573 6.109673 4.136867 4.747225 3.154282 4.516161 3.943838 2.398829 3.048908 2.329343 1.467008 2.599972 3.814549 4.219519 3.652419 2.909893 4.736519 5.309469 4.494334 2.789025 2.409559 1.399126 0.000000 2.610969 3.373362 3.407045 3.070874 4.454518 4.749688 5.182848 5.929585 6.112365 6.698641 4.537086 5.049451 3.856260 3.483521 2.714640 1.515726 2.123116 2.358846 2.333747 3.700380 4.681755 4.692886 3.731593 4.223519 5.710788 5.727714 4.282243 2.409748 2.791130 2.438700 1.408298 0.000000 3.294955 4.188393 4.075321 3.352056 5.251979 5.737790 5.863427 6.433304 6.992982 7.495993 5.077374 5.272063 4.606093 4.143137 2.903571 2.629906 2.973386 3.733365 3.657147 4.968921 6.037064 6.082897 5.082773 5.334816 7.040912 7.111207 5.532846 1.402384 2.436604 2.827645 2.432354 1.393573 0.000000 5.370286 6.142571 5.739125 4.734531 6.819442 7.464798 7.084467 7.499548 8.281406 8.553387 5.987709 5.762832 5.641304 6.227490 4.781984 4.780668 5.058016 5.740284 5.325654 6.440312 7.689943 7.982448 7.123790 6.487221 8.588888 9.049152 7.660447 1.092278 2.165286 3.421507 3.881271 3.401036 2.163988 0.000000 6.347780 6.812689 6.210022 5.390505 6.936218 7.476159 6.864090 7.451953 7.727256 7.765409 5.483791 5.326918 4.836322 7.309922 6.118644 5.382461 5.828332 5.720688 4.750331 5.409795 6.794591 7.504144 7.053156 5.056702 7.473152 8.590025 7.874161 2.164614 1.092529 2.161655 3.402294 3.883572 3.422404 2.486938 0.000000 5.753029 5.941337 5.428424 5.069293 5.833088 6.093658 5.775561 6.632824 6.222774 6.298902 4.533566 4.899478 3.452309 6.669897 5.963023 4.565592 5.142311 4.226600 2.918158 3.115865 4.501164 5.439008 5.340918 2.587222 5.056816 6.484623 6.333502 3.428400 2.170837 1.092121 2.168167 3.430246 3.919637 4.325924 2.499865 0.000000 3.185488 4.249986 4.296830 3.553794 5.587117 6.098927 6.329640 6.784756 7.559617 8.135316 5.712829 5.850058 5.407238 3.880539 2.518194 2.923360 3.077645 4.285498 4.499050 5.863768 6.818360 6.679155 5.533630 6.327477 7.861368 7.648293 5.788559 2.168439 3.426984 3.920923 3.427950 2.167378 1.093310 2.494565 4.323281 5.012880 0.000000 6.382718 5.013167 4.375209 5.212307 3.031966 2.779802 2.549503 2.746151 1.518067 2.149112 3.872846 4.724261 4.369382 6.900009 6.892372 6.831850 7.829691 6.112787 6.201332 5.986441 5.635768 5.522383 5.779316 6.380871 5.790368 5.599779 6.039344 8.712657 8.484452 7.617376 6.932839 7.230354 8.132739 9.544789 9.173606 7.675346 8.576667 0.000000 7.164489 5.821335 5.289433 6.169078 3.955972 3.525553 3.492962 3.783175 2.151731 2.518684 4.654482 5.549282 4.973547 7.629168 7.768828 7.490749 8.449416 6.595682 6.625688 6.194144 5.663591 5.612341 6.108586 6.536503 5.617192 5.531165 6.396221 9.479780 9.142194 8.168158 7.500441 7.927165 8.921161 10.359001 9.807177 8.109516 9.426107 1.098654 0.000000 6.976232 5.595298 4.834881 5.531448 3.542381 3.534605 2.845923 2.602459 2.170910 2.458239 4.170163 4.772959 4.918594 7.518158 7.351796 7.552323 8.576290 6.979159 7.056809 6.921641 6.673368 6.576146 6.741238 7.261315 6.842595 6.680026 6.961537 9.168137 8.992989 8.247175 7.643721 7.870418 8.641969 9.918887 9.630685 8.332118 9.028999 1.099182 1.789439 0.000000 5.777344 4.378052 3.984241 4.980243 2.711059 2.261726 2.784521 3.014213 2.168488 3.073524 4.241779 5.160555 4.672888 6.160252 6.340589 6.377498 7.313561 5.726083 6.060568 5.991947 5.543814 5.160431 5.266458 6.558917 5.820706 5.166163 5.349205 8.655403 8.568064 7.707924 6.852137 6.979880 7.914207 9.495925 9.354734 7.886824 8.256721 1.101261 1.778616 1.785027 0.000000 5.406415 4.297401 3.719826 4.507099 2.662977 2.255821 2.396951 3.349897 1.403073 2.082082 2.963920 4.145576 2.729670 6.048578 6.066179 5.337802 6.315534 4.325566 4.108887 3.672827 3.416687 3.657405 4.123196 4.025332 3.606128 4.006669 4.740490 7.177074 6.730450 5.655639 4.994717 5.599430 6.679714 8.134576 7.428153 5.587163 7.334853 2.372013 2.587632 3.332770 2.678286 0.000000 5.028714 4.094251 3.430057 4.036769 2.652055 2.468179 2.385029 3.448928 1.919064 2.393637 2.431768 3.638896 1.867817 5.783345 5.638196 4.762432 5.758670 3.776201 3.329822 2.937588 3.022842 3.492984 3.856782 3.211586 3.356579 4.088374 4.629914 6.297339 5.778781 4.688738 4.109157 4.828559 5.890551 7.267878 6.460490 4.605522 6.626329 3.201606 3.530758 4.054581 3.486719 0.986523 0.000000 4.331908 4.215179 3.195381 2.298934 3.798699 4.564593 3.650729 4.104570 4.828452 5.018404 2.428616 2.304055 2.353314 5.429393 4.100343 4.072482 5.016161 4.384966 3.826115 4.610277 5.684897 6.068645 5.515083 4.667092 6.455704 7.048868 6.177920 2.921351 2.824783 2.835158 2.932887 3.047274 3.043999 3.571119 3.430224 3.427105 3.740418 6.144349 6.960698 6.464785 6.279375 4.924559 4.129891 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3002590 0.2193484 0.1834001</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-18.77604 -14.13100 -10.21910 -10.15336 -10.11377 -10.10140 -10.08516 -10.07033 -10.06874 -10.06761 -10.06668 -10.06640 -10.06611 -10.06590 -10.06057 -10.05876 -10.05577 -10.05519 -10.05398 -10.05332 -10.03692 -2.18970 -1.19523 -1.19301 -1.19271 -1.15350 -1.08070 -1.05235 -1.04674 -0.98046 -0.96687 -0.93549 -0.89000 -0.84912 -0.81739 -0.80459 -0.78175 -0.77117 -0.75197 -0.73905 -0.70388 -0.67211 -0.64199 -0.63039 -0.62292 -0.61772 -0.61396 -0.58813 -0.56903 -0.56248 -0.55674 -0.55266 -0.53320 -0.52851 -0.52001 -0.50768 -0.50267 -0.49217 -0.48613 -0.47951 -0.47647 -0.47247 -0.46526 -0.46227 -0.46043 -0.45439 -0.44852 -0.43568 -0.42980 -0.42485 -0.41328 -0.40882 -0.40601 -0.40169 -0.39055 -0.38691 -0.37732 -0.37281 -0.36564 -0.35550 -0.34864 -0.33134 -0.32293 -0.31720 -0.31132 -0.30283 -0.29691 -0.29045 -0.28355 -0.25786</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="360">-0.02288 -0.00429 0.02033 0.04816 0.05203 0.05521 0.06906 0.10338 0.11363 0.11775 0.12140 0.12857 0.13387 0.14151 0.15180 0.15256 0.15725 0.15956 0.16518 0.17165 0.17983 0.18006 0.18289 0.19427 0.19601 0.20217 0.20765 0.21079 0.21587 0.21653 0.22398 0.23418 0.24148 0.24758 0.26018 0.26879 0.27694 0.28366 0.28621 0.28746 0.29204 0.29852 0.31003 0.31358 0.32134 0.33659 0.34506 0.35777 0.36254 0.37300 0.37666 0.38242 0.39044 0.39324 0.40341 0.41389 0.41635 0.42603 0.43803 0.44957 0.45266 0.45832 0.46479 0.46700 0.48082 0.48983 0.49096 0.50207 0.50428 0.50915 0.51697 0.51852 0.52429 0.53032 0.53754 0.54382 0.54843 0.55353 0.56200 0.56461 0.56694 0.57663 0.57968 0.58621 0.60546 0.61123 0.61816 0.62158 0.62965 0.63561 0.64691 0.65644 0.66197 0.66606 0.67265 0.67681 0.67951 0.68630 0.68934 0.69671 0.69903 0.70156 0.70355 0.70863 0.71299 0.71750 0.72054 0.72236 0.72775 0.72907 0.73234 0.73565 0.73733 0.74261 0.74451 0.74969 0.75580 0.76118 0.76644 0.77648 0.77924 0.78388 0.79421 0.79536 0.80347 0.80534 0.82238 0.82906 0.83538 0.84377 0.84986 0.85705 0.87120 0.89221 0.91164 0.92068 0.93069 0.93632 0.94975 0.96159 0.96491 0.97251 0.98218 1.00310 1.00869 1.02651 1.05969 1.06931 1.07834 1.09265 1.10085 1.12388 1.13211 1.14041 1.15254 1.16158 1.16923 1.19245 1.19866 1.20948 1.21978 1.22240 1.23569 1.24638 1.25305 1.25822 1.27407 1.27701 1.28336 1.28756 1.29204 1.29803 1.30084 1.31222 1.31665 1.33092 1.34219 1.34837 1.35680 1.37943 1.38910 1.39156 1.40138 1.41610 1.43859 1.44434 1.45461 1.48644 1.50555 1.51490 1.52215 1.53731 1.54376 1.57194 1.57996 1.59268 1.60620 1.61266 1.63045 1.64549 1.66405 1.67443 1.69118 1.69290 1.69671 1.70036 1.70906 1.71455 1.71934 1.72529 1.73428 1.73887 1.74419 1.74753 1.75838 1.76052 1.76585 1.77119 1.78007 1.78662 1.79801 1.80138 1.80856 1.81031 1.81203 1.82133 1.82684 1.82929 1.84224 1.84739 1.85053 1.86105 1.86649 1.87610 1.88383 1.88419 1.89593 1.90694 1.91472 1.92781 1.93358 1.94399 1.95236 1.95778 1.96497 1.97127 1.97864 1.98040 1.99056 2.00207 2.01029 2.01112 2.01916 2.03871 2.04757 2.05257 2.06811 2.07569 2.08059 2.09836 2.10543 2.12143 2.13182 2.13827 2.15681 2.15854 2.17284 2.18550 2.19321 2.19390 2.20205 2.21255 2.22478 2.23572 2.24178 2.24744 2.25223 2.26806 2.26978 2.27549 2.28157 2.28987 2.31951 2.32275 2.32718 2.34807 2.34978 2.36468 2.37723 2.40423 2.43196 2.44393 2.46082 2.46296 2.50822 2.51152 2.53211 2.54932 2.55502 2.57322 2.58478 2.58962 2.59494 2.59908 2.62158 2.62685 2.64479 2.65215 2.67794 2.68689 2.68764 2.69525 2.70822 2.71535 2.72555 2.73417 2.74765 2.75834 2.77776 2.78430 2.78649 2.79798 2.83233 2.83322 2.84841 2.86202 2.86840 2.88765 2.89974 2.90601 2.92071 2.93873 2.94441 2.98205 2.98506 2.99753 3.00019 3.00640 3.01608 3.05923 3.06707 3.08575 3.09621 3.12825 3.13645 3.18666 3.19611 3.21354 3.22964 3.29423 3.34813 3.38775 3.42880 3.43642 3.54503 3.58469 3.60721 3.66976 3.68463 3.78420</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.0274 -1.0663 3.2725</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9409</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-147.6611 -137.9521 -141.2961</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.1774 2.2850 3.8807</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.3580 4.3510 1.0070 -16.1774 2.2850 3.8807</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-68.6637 -66.2978 -12.1565 47.0669 2.3093 28.2792 25.6647 -6.1299 -0.4746 8.5050</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4132.4482 -2895.5477 -1607.3327 283.0884 22.9903 220.5458 62.4446 5.6765 42.3038 -1300.9996 -947.7183 -786.4246 22.0735 -28.0006 114.9029</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.280225"
                                 y3="0.411513"
                                 z3="2.679056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.052349"
                                 y3="0.808452"
                                 z3="2.372635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.832278"
                                 y3="-0.046988"
                                 z3="1.701299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.594189"
                                 y3="-1.253328"
                                 z3="1.634448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.888429"
                                 y3="0.571772"
                                 z3="1.147861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-1.829478"
                                 y3="1.589298"
                                 z3="1.086417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.851564"
                                 y3="-0.093523"
                                 z3="0.285752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-3.631487"
                                 y3="-0.605681"
                                 z3="0.870018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.487459"
                                 y3="0.978254"
                                 z3="-0.620419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-4.079389"
                                 y3="0.432004"
                                 z3="-1.381158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.140141"
                                 y3="-1.130001"
                                 z3="-0.596306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.462521"
                                 y3="-2.334992"
                                 z3="-0.52152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.203782"
                                 y3="-0.675468"
                                 z3="-1.318374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.621827"
                                 y3="1.143151"
                                 z3="3.420944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.285554"
                                 y3="-0.586032"
                                 z3="3.14425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.196422"
                                 y3="0.443166"
                                 z3="1.445911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.206685"
                                 y3="0.682887"
                                 z3="1.824318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.787694"
                                 y3="1.461715"
                                 z3="0.402266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.724706"
                                 y3="0.864774"
                                 z3="-0.869089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.324212"
                                 y3="1.598015"
                                 z3="-1.98992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.968523"
                                 y3="2.936619"
                                 z3="-1.817338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.022457"
                                 y3="3.532132"
                                 z3="-0.548724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.436186"
                                 y3="2.800519"
                                 z3="0.56886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.270148"
                                 y3="1.126432"
                                 z3="-2.974508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.638386"
                                 y3="3.525574"
                                 z3="-2.676301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.734344"
                                 y3="4.579673"
                                 z3="-0.432469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.465285"
                                 y3="3.266929"
                                 z3="1.557171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.696435"
                                 y3="-3.143521"
                                 z3="0.091301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.486769"
                                 y3="-2.86744"
                                 z3="-1.270429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.1721"
                                 y3="-1.570086"
                                 z3="-1.693781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.079188"
                                 y3="-0.554672"
                                 z3="-0.734319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.308993"
                                 y3="-0.827275"
                                 z3="0.628693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="2.612544"
                                 y3="-2.12201"
                                 z3="1.048668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.933311"
                                 y3="-4.162629"
                                 z3="0.405174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.563273"
                                 y3="-3.673907"
                                 z3="-2.003451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.992833"
                                 y3="-1.357452"
                                 z3="-2.750642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.779194"
                                 y3="-2.341962"
                                 z3="2.106607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-4.409745"
                                 y3="1.914424"
                                 z3="0.135211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.790221"
                                 y3="2.689337"
                                 z3="-0.546053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.265132"
                                 y3="1.365698"
                                 z3="0.554335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.87864"
                                 y3="2.41734"
                                 z3="0.958942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a42"
                                 x3="-2.463755"
                                 y3="1.737664"
                                 z3="-1.222512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.766114"
                                 y3="1.088996"
                                 z3="-1.473357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Na"
                                 id="a44"
                                 x3="-0.086321"
                                 y3="-2.491141"
                                 z3="-0.239505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a42" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a28 a34" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a36" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a38 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a44 a11" order="S"/>
                           <bond atomRefs2="a44 a13" order="S"/>
                           <bond atomRefs2="a44 a12" order="S"/>
                           <bond atomRefs2="a44 a4" order="S"/>
                        </bondArray>
                        <formula concise="C19H18NO5Na"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">345.1967699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H18NO5.Na/c1-11(21)17(18(22)23)20-19(24)25-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;/h2-9,11,16-17,20-21H,10H2,1H3;/q-3;+3/rC19H18NNaO5/c1-11(22)17-19-21(25-19,26-19)24-18(20-17)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16-17,20,22H,10H2,1H3">
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2918518 0.2169329 0.1784200</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
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                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.013703024</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.002414572</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1325.76871767</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT49133.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  7 14:01:43 2024</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">C O C O N H C H C H C O O H H C H C C C C C C H H H H C C C C C C H H H H C H H H O H Na</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.256734 -0.293861 0.237499 -0.314164 -0.096357 0.159777 0.051395 0.020600 0.011655 0.024107 0.103014 -0.353481 -0.392263 0.048938 0.043763 0.055966 0.066830 -0.073305 0.082257 -0.037696 -0.000182 -0.003082 -0.030061 -0.011779 0.006515 0.007577 -0.013674 0.005074 -0.011041 -0.043112 0.065099 -0.057104 -0.013408 0.025151 0.027580 0.008796 0.004401 0.086180 0.030378 0.025530 0.008947 -0.334569 0.176719 0.438658</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-18.77185 -14.13187 -10.21889 -10.15203 -10.11618 -10.10069 -10.08528 -10.07176 -10.07063 -10.06993 -10.06814 -10.06806 -10.06771 -10.06750 -10.06233 -10.06107 -10.05722 -10.05705 -10.05554 -10.05491 -10.03709 -2.19238 -1.19697 -1.19578 -1.19530 -1.15344 -1.07787 -1.05069 -1.04141 -0.97586 -0.96602 -0.93691 -0.89105 -0.85075 -0.81872 -0.80545 -0.78328 -0.77263 -0.75317 -0.73990 -0.70544 -0.67341 -0.64319 -0.63078 -0.62420 -0.61804 -0.61483 -0.58869 -0.56859 -0.56208 -0.55731 -0.55226 -0.53420 -0.52767 -0.52039 -0.50820 -0.50207 -0.49104 -0.48672 -0.47990 -0.47778 -0.47366 -0.46633 -0.46188 -0.45863 -0.45292 -0.44882 -0.43644 -0.42850 -0.42645 -0.41240 -0.41016 -0.40758 -0.40073 -0.39165 -0.38833 -0.37671 -0.37360 -0.36725 -0.35703 -0.34714 -0.33219 -0.32074 -0.31427 -0.30899 -0.30080 -0.29637 -0.29069 -0.28484 -0.25979</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="360">-0.02447 -0.00624 0.01904 0.04807 0.05050 0.05697 0.06987 0.10197 0.11294 0.11680 0.12024 0.12784 0.13284 0.13974 0.15103 0.15183 0.15577 0.15908 0.16503 0.17083 0.17876 0.17978 0.18161 0.19362 0.19446 0.19948 0.20654 0.21311 0.21446 0.21650 0.22332 0.23368 0.24177 0.24715 0.25902 0.26808 0.27628 0.28275 0.28566 0.28673 0.29173 0.29670 0.31098 0.31196 0.32030 0.33476 0.34253 0.35523 0.36001 0.36909 0.37538 0.38167 0.39091 0.39198 0.40537 0.41162 0.41556 0.42475 0.43309 0.44762 0.45137 0.45897 0.46220 0.46582 0.48101 0.48733 0.48883 0.50019 0.50236 0.50938 0.51689 0.51824 0.52392 0.53019 0.53452 0.54079 0.54647 0.55155 0.56139 0.56512 0.56897 0.57511 0.58018 0.58513 0.60154 0.60985 0.61829 0.62041 0.62569 0.63442 0.64391 0.65652 0.66217 0.66428 0.67295 0.67398 0.67928 0.68639 0.68977 0.69518 0.69755 0.70033 0.70385 0.70817 0.71150 0.71684 0.71856 0.71996 0.72308 0.72692 0.73072 0.73393 0.73684 0.73810 0.74296 0.74619 0.74938 0.75667 0.75932 0.76948 0.77507 0.78198 0.79265 0.79570 0.79902 0.80626 0.82194 0.82595 0.83406 0.84472 0.84859 0.85542 0.87534 0.89072 0.91287 0.92228 0.92835 0.93669 0.94875 0.96049 0.96623 0.97094 0.97543 0.99830 1.01497 1.02446 1.05840 1.06699 1.07729 1.08004 1.09893 1.12075 1.13361 1.13511 1.14697 1.15750 1.17012 1.19235 1.20135 1.20584 1.21433 1.22014 1.23284 1.24004 1.24462 1.25570 1.26884 1.27546 1.27870 1.28609 1.28977 1.29425 1.29995 1.30197 1.31569 1.32898 1.33784 1.34699 1.35369 1.37478 1.38469 1.39053 1.39489 1.41048 1.43255 1.44333 1.45339 1.47852 1.50262 1.50584 1.52211 1.53770 1.54015 1.56949 1.57272 1.58665 1.60805 1.61362 1.62988 1.64232 1.65867 1.67254 1.68629 1.68948 1.69582 1.69963 1.70343 1.70978 1.72117 1.72238 1.73538 1.73641 1.73887 1.74060 1.75601 1.75856 1.76543 1.76972 1.77926 1.78258 1.79669 1.79935 1.80183 1.80767 1.81204 1.82063 1.82218 1.82733 1.84514 1.84629 1.84809 1.86080 1.86724 1.87660 1.87953 1.88154 1.89457 1.90236 1.91068 1.92204 1.93282 1.94453 1.94991 1.95580 1.96176 1.96608 1.97368 1.97728 1.99007 1.99810 2.00509 2.00972 2.02329 2.03846 2.04283 2.05412 2.06814 2.07341 2.07802 2.09546 2.10354 2.11897 2.13039 2.13799 2.15022 2.15468 2.17371 2.18278 2.18967 2.19548 2.20030 2.21649 2.22424 2.23364 2.23857 2.24651 2.25185 2.26648 2.26725 2.27575 2.27870 2.28650 2.31602 2.32237 2.33095 2.34546 2.35439 2.36447 2.37796 2.39958 2.43709 2.44332 2.45938 2.46151 2.50739 2.51026 2.52804 2.54404 2.54910 2.57019 2.57722 2.58654 2.59263 2.59715 2.61866 2.62289 2.63701 2.64658 2.67813 2.68437 2.68904 2.69502 2.70906 2.71332 2.72461 2.73492 2.74468 2.75845 2.77472 2.78423 2.79023 2.79819 2.82819 2.83285 2.84206 2.85891 2.86500 2.88725 2.89572 2.90264 2.91059 2.93780 2.94107 2.97738 2.98684 2.99340 3.00251 3.00842 3.01308 3.05152 3.06371 3.08366 3.09362 3.12084 3.13637 3.18691 3.19676 3.20651 3.22459 3.29414 3.34814 3.39236 3.42464 3.43179 3.54012 3.58363 3.61399 3.66945 3.67730 3.77632</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">C O C O N H C H C H C O O H H C H C C C C C C H H H H C C C C C C H H H H C H H H O H Na</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.257952 -0.291167 0.240305 -0.324020 -0.097522 0.162890 0.059224 0.018805 0.014940 0.022451 0.105919 -0.358227 -0.397152 0.051876 0.046918 0.056357 0.068652 -0.064075 0.066846 -0.041646 0.001089 0.000562 -0.032749 -0.008409 0.008978 0.009678 -0.012031 0.004740 -0.013883 -0.037787 0.064201 -0.057449 -0.011063 0.027468 0.029961 0.011250 0.006257 0.081811 0.030698 0.025026 0.010329 -0.340455 0.172752 0.429698</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.9722 -0.5010 3.8641</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.9871</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.2106 -137.5975 -140.7200</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.4630 0.6576 4.7736</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.0346 4.5785 1.4560 -17.4630 0.6576 4.7736</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-66.4608 -58.0431 -5.5900 53.6160 4.6695 33.0710 30.0190 -5.3486 0.2496 5.7969</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4304.7058 -2898.4583 -1593.0822 225.8273 14.1019 164.4470 61.7584 -2.1127 42.1960 -1344.6775 -973.6457 -784.8703 31.2879 -32.4350 103.5130</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1325.7687177</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.412E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.687E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.4865406,3.4040313,1.0825093,-12.9833301,0.488896,3.5490703</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C19H18N1Na1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.7430808 -0.19712 1.5202371</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.28022489"
                        y3="0.41151347"
                        z3="2.67905597">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000012261 0.000006131 0.000001041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000015690 0.000002042 0.000001384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003637 0.000005459 -0.000010724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000009317 -0.000005273 0.000002746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000007074 0.000004463 0.000026450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002921 0.000002403 -0.000007310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007512 0.000000549 -0.000007203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004094 0.000001541 0.000006909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001582 0.000001663 0.000005463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000923 0.000001257 0.000004277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000013092 -0.000019126 0.000022767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004786 0.000015195 0.000004007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005571 0.000004739 -0.000006542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004534 -0.000000284 -0.000000774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004366 0.000001753 -0.000001213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013886 -0.000001417 -0.000004372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002086 0.000001198 -0.000004775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000184 -0.000006335 -0.000005800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000157 0.000003067 0.000003360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003640 -0.000001320 -0.000005668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000177 -0.000004844 -0.000005045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001716 -0.000002023 -0.000001309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001588 0.000002139 -0.000006132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002345 -0.000004228 -0.000001833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001545 -0.000002543 -0.000003238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001951 -0.000000984 -0.000004872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004194 0.000000753 -0.000004688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003061 -0.000002728 -0.000000725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002357 -0.000003162 0.000001198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003778 -0.000001806 -0.000000409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000916 -0.000002926 -0.000006121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004379 0.000000914 -0.000003147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002447 -0.000001942 0.000001553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002111 -0.000001521 -0.000000070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000005438 -0.000003585 0.000000181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000004369 -0.000004134 -0.000000816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001643 0.000000976 -0.000001267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000002496 0.000004355 0.000002534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001210 0.000002643 0.000003882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000002050 0.000003234 0.000005229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000004063 0.000002620 0.000002591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000000060 0.000003178 0.000003718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000000537 -0.000002244 -0.000002696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000003021 0.000000156 -0.000002539</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.05234873"
                        y3="0.80845199"
                        z3="2.37263544"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.83227795"
                        y3="-0.0469884"
                        z3="1.70129896"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.59418931"
                        y3="-1.25332764"
                        z3="1.63444758"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.8884294"
                        y3="0.57177237"
                        z3="1.14786079"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.8294779"
                        y3="1.58929814"
                        z3="1.08641695"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.85156367"
                        y3="-0.09352272"
                        z3="0.28575214"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.63148673"
                        y3="-0.60568106"
                        z3="0.87001829"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.48745913"
                        y3="0.9782536"
                        z3="-0.62041899"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-4.07938923"
                        y3="0.4320045"
                        z3="-1.38115801"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.14014075"
                        y3="-1.13000093"
                        z3="-0.5963059"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-2.46252082"
                        y3="-2.33499205"
                        z3="-0.52151974"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-1.20378208"
                        y3="-0.67546778"
                        z3="-1.31837401"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.62182672"
                        y3="1.1431507"
                        z3="3.42094405"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.28555441"
                        y3="-0.58603168"
                        z3="3.14425021"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.19642212"
                        y3="0.44316619"
                        z3="1.4459114"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.20668508"
                        y3="0.68288736"
                        z3="1.8243184"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.78769365"
                        y3="1.46171533"
                        z3="0.40226594"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.72470608"
                        y3="0.86477412"
                        z3="-0.86908915"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.32421196"
                        y3="1.59801487"
                        z3="-1.98991964"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.96852317"
                        y3="2.93661949"
                        z3="-1.81733843"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.0224572"
                        y3="3.53213156"
                        z3="-0.54872389"/>
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                        id="a23"
                        x3="1.4361855"
                        y3="2.80051922"
                        z3="0.56886049"/>
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                        id="a24"
                        x3="1.27014812"
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                        z3="-2.97450794"/>
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                        x3="0.63838558"
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                        z3="-2.67630079"/>
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                        z3="-0.43246909"/>
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                        x3="2.61254429"
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a9 a10" order="S"/>
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                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
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                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
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                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
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                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
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                  <bond atomRefs2="a44 a12" order="S"/>
                  <bond atomRefs2="a44 a4" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">345.1967699999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H18NO5.Na/c1-11(21)17(18(22)23)20-19(24)25-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;/h2-9,11,16-17,20-21H,10H2,1H3;/q-3;+3/rC19H18NNaO5/c1-11(22)17-19-21(25-19,26-19)24-18(20-17)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16-17,20,22H,10H2,1H3">
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         </module>
      </module>
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                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-EXP-1-50</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">(SMD = 2-propanol)-MN15/BS1</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
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         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RMN15</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RMN15/def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
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                      id="mol.l202.orient"
                      spinMultiplicity="1">
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                  </atom>
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                     <property dictRef="g:atomicType">
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                     <property dictRef="g:atomicType">
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                        id="a17"
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.766114"
                        y3="1.088996"
                        z3="-1.473357">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Na"
                        id="a44"
                        x3="-0.086321"
                        y3="-2.491141"
                        z3="-0.239505">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a44 a11" order="S"/>
                  <bond atomRefs2="a44 a13" order="S"/>
                  <bond atomRefs2="a44 a12" order="S"/>
                  <bond atomRefs2="a44 a4" order="S"/>
               </bondArray>
               <formula concise="C19H18NO5Na"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">345.1967699999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H18NO5.Na/c1-11(21)17(18(22)23)20-19(24)25-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;/h2-9,11,16-17,20-21H,10H2,1H3;/q-3;+3/rC19H18NNaO5/c1-11(22)17-19-21(25-19,26-19)24-18(20-17)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16-17,20,22H,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,21,29,22,28,20,30,23,33,1,9,19,31,18,32,16,7,11,3,5,42,12,13,4,2;44/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(22,23);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.3,19.3,22-1,23-1,24-1;/rA:44nCOC3ONHCHCHCOOHHCHC3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHCHHHOHNa4/rB:s1;s2;s3;s3;s5;s5;s7;s7;s9;s7;s11;s11;s1;s1;s1;s16;s16;s18;s19;s20;s21;s18s22;s20;s21;s22;s23;;s28;s29;s19s30;s16s31;s28s32;s28;s29;s30;s33;s9;s38;s38;s38;s9;s42;s4s11s12s13;/rC:1.2802,.4115,2.6791;-.0523,.8085,2.3726;-.8323,-.047,1.7013;-.5942,-1.2533,1.6344;-1.8884,.5718,1.1479;-1.8295,1.5893,1.0864;-2.8516,-.0935,.2858;-3.6315,-.6057,.87;-3.4875,.9783,-.6204;-4.0794,.432,-1.3812;-2.1401,-1.13,-.5963;-2.4625,-2.335,-.5215;-1.2038,-.6755,-1.3184;1.6218,1.1432,3.4209;1.2856,-.586,3.1442;2.1964,.4432,1.4459;3.2067,.6829,1.8243;1.7877,1.4617,.4023;1.7247,.8648,-.8691;1.3242,1.598,-1.9899;.9685,2.9366,-1.8173;1.0225,3.5321,-.5487;1.4362,2.8005,.5689;1.2701,1.1264,-2.9745;.6384,3.5256,-2.6763;.7343,4.5797,-.4325;1.4653,3.2669,1.5572;2.6964,-3.1435,.0913;2.4868,-2.8674,-1.2704;2.1721,-1.5701,-1.6938;2.0792,-.5547,-.7343;2.309,-.8273,.6287;2.6125,-2.122,1.0487;2.9333,-4.1626,.4052;2.5633,-3.6739,-2.0035;1.9928,-1.3575,-2.7506;2.7792,-2.342,2.1066;-4.4097,1.9144,.1352;-4.7902,2.6893,-.5461;-5.2651,1.3657,.5543;-3.8786,2.4173,.9589;-2.4638,1.7377,-1.2225;-1.7661,1.089,-1.4734;-.0863,-2.4911,-.2395;/R:/0/N:38,21,29,22,28,20,30,23,33,1,9,19,31,18,32,16,7,3,11,5,44,42,2,4,12,13/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.3,21.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">(SMD = 2-propanol)-MN15/BS1</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 1 2 3 3 4 5 5 7 7 7 9 9 9 11 11 11 12 16 16 16 18 18 19 19 20 20 21 21 22 22 23 28 28 28 29 29 30 30 31 32 33 38 38 38 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 14 15 16 3 4 5 44 6 7 8 9 11 10 38 42 12 13 44 44 17 18 32 19 23 20 31 21 24 22 25 23 26 27 29 33 34 30 35 31 36 32 33 37 39 40 41 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4238 1.0965 1.1007 1.5366 1.3382 1.2314 1.3434 2.3026 1.0211 1.4538 1.1009 1.5408 1.5357 1.1079 1.5159 1.4097 1.2496 1.2668 2.4896 2.398 1.1051 1.5145 1.5148 1.4059 1.3942 1.398 1.4692 1.3958 1.093 1.4025 1.0926 1.3984 1.0926 1.0932 1.4052 1.4025 1.0923 1.4005 1.0925 1.4001 1.0928 1.4089 1.3946 1.0933 1.0997 1.0993 1.1016 0.9851</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">2 2 2 14 14 15 1 2 2 4 3 3 3 6 5 5 5 8 8 9 7 7 7 10 10 38 7 7 7 12 13 1 1 1 17 17 18 16 16 19 18 18 20 19 19 21 20 20 22 21 21 23 18 18 22 29 29 33 28 28 30 29 29 31 19 19 30 16 16 31 28 28 32 9 9 9 39 39 40 9 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 1 2 3 3 3 4 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 16 16 16 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 38 38 38 38 38 38 42 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">14 15 16 15 16 16 3 4 5 5 44 6 7 7 8 9 11 9 11 11 10 38 42 38 42 42 12 13 44 13 44 17 18 32 18 32 32 19 23 23 20 31 31 21 24 24 22 25 25 23 26 26 22 27 27 33 34 34 30 35 35 31 36 36 30 32 32 31 33 33 32 37 37 39 40 41 40 41 41 43 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">104.5463 110.3742 112.3088 108.4964 110.0887 110.791 118.3744 122.7366 111.7436 125.5114 127.8398 116.002 123.6682 117.2969 111.5631 107.6885 110.0329 110.0807 108.6043 108.8355 106.3409 112.7988 109.0386 108.7654 111.1199 108.7859 119.797 115.3177 131.9775 124.8061 70.615 105.9473 113.9514 117.3869 109.6812 107.381 102.2595 110.468 129.1628 120.2972 121.0075 108.4479 130.4961 118.483 120.6697 120.8337 120.6153 119.7871 119.5963 120.8072 119.5506 119.6419 118.7841 120.731 120.4757 120.629 119.6117 119.7581 120.5624 119.6521 119.7841 118.6589 120.6262 120.712 130.8304 108.3626 120.7854 110.3366 129.2244 120.4299 118.9238 120.3223 120.7535 109.6858 110.8054 111.1827 108.5851 107.9591 108.5382 105.5643 68.9472 80.9175</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="124">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">14 15 16 2 2 2 14 14 14 15 15 15 1 1 2 5 2 2 4 4 3 3 3 3 3 6 6 6 5 5 5 8 8 8 11 11 11 5 5 5 8 8 8 9 9 9 7 7 7 10 10 10 42 42 42 7 10 38 7 13 1 1 17 17 32 32 1 1 17 17 18 18 16 16 23 23 16 16 19 19 18 18 31 31 18 18 20 20 19 19 24 24 20 20 25 25 21 21 26 26 33 33 34 34 29 29 34 34 28 28 35 35 29 29 36 36 19 19 30 30 16 16 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">2 2 2 16 16 16 16 16 16 16 16 16 3 3 4 4 5 5 5 5 44 44 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 38 38 38 38 38 38 38 38 38 42 42 42 44 44 18 18 18 18 18 18 32 32 32 32 32 32 19 19 19 19 23 23 23 23 20 20 20 20 31 31 31 31 21 21 21 21 22 22 22 22 23 23 23 23 29 29 29 29 33 33 33 33 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">3 3 3 17 18 32 17 18 32 17 18 32 4 5 44 44 6 7 6 7 11 12 8 9 11 8 9 11 10 38 42 10 38 42 10 38 42 12 13 44 12 13 44 12 13 44 39 40 41 39 40 41 39 40 41 43 43 43 4 4 19 23 19 23 19 23 31 33 31 33 31 33 20 31 20 31 22 27 22 27 21 24 21 24 30 32 30 32 22 25 22 25 23 26 23 26 18 27 18 27 30 35 30 35 32 37 32 37 31 36 31 36 19 32 19 32 16 33 16 33 28 37 28 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">-166.5079 -50.0211 74.1499 149.2541 28.5768 -90.8825 33.2059 -87.4715 153.0692 -86.8064 152.5163 33.057 19.0976 -161.9077 -116.0419 65.1053 15.9 175.619 -165.1388 -5.4199 -50.6872 -78.7485 84.0899 -155.0106 -36.5222 -116.4329 4.4666 122.9551 170.3431 -70.5207 50.4493 -67.8324 51.3038 172.2738 51.0884 170.2247 -68.8053 119.9063 -57.0134 29.0707 -2.4717 -179.3914 -93.3073 -122.3131 60.7672 146.8513 176.8835 -63.2453 57.5525 -65.3971 54.4741 175.2719 55.7696 175.6408 -63.5613 40.9227 -75.9724 164.3148 3.9006 110.9528 -129.8202 47.0478 111.6131 -71.5189 -2.1142 174.7538 128.9391 -52.1668 -111.9566 66.9374 3.4571 -177.6488 177.8439 0.1225 0.6562 -177.0652 -176.6099 2.2907 -0.0087 178.8919 -0.8792 -179.5465 176.2779 -2.3894 -179.5872 2.1353 2.9812 -175.2962 0.4725 -179.1148 179.1375 -0.4497 0.1619 -179.6337 179.7499 -0.0456 -0.3948 -179.2983 179.4005 0.497 -0.8797 179.5498 179.5178 -0.0527 0.4003 -179.8389 -179.9977 -0.2369 0.3868 -178.9987 179.9567 0.5712 -177.5301 0.5668 1.8549 179.9519 -3.5591 177.4345 177.9579 -1.0485 -178.2459 1.9944 0.5515 -179.2083</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="126">0.00114 0.00274 0.00289 0.00355 0.00495 0.00597 0.00764 0.00884 0.01188 0.01333 0.01622 0.01735 0.01784 0.01803 0.01810 0.01873 0.01975 0.02124 0.02195 0.02219 0.02414 0.02467 0.02560 0.02619 0.02833 0.02918 0.02983 0.03013 0.03055 0.03260 0.03500 0.03746 0.04019 0.04072 0.04174 0.04224 0.04344 0.04690 0.04921 0.05301 0.05779 0.06131 0.06305 0.06658 0.07023 0.07384 0.09569 0.09970 0.10132 0.10204 0.10326 0.10473 0.11355 0.11448 0.11484 0.11725 0.11736 0.11745 0.12231 0.12689 0.14041 0.15175 0.15707 0.15708 0.16749 0.17185 0.17750 0.18156 0.18200 0.18307 0.18502 0.19593 0.19731 0.19977 0.20379 0.21217 0.22351 0.23625 0.24384 0.25584 0.26611 0.28852 0.29265 0.29773 0.31120 0.31817 0.32359 0.33378 0.33807 0.33921 0.34353 0.34836 0.35166 0.35323 0.35337 0.35482 0.36117 0.36650 0.36748 0.36800 0.36818 0.36931 0.36964 0.37031 0.37138 0.37143 0.37695 0.39912 0.41147 0.42301 0.42479 0.43005 0.43477 0.46265 0.46289 0.47194 0.47939 0.48317 0.49229 0.51534 0.52341 0.55012 0.57464 0.76465 0.79405 1.97346</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 71.69 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00042318 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="254">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="254">2.69059 2.07215 2.08001 2.90371 2.52882 2.32706 2.53858 4.35122 1.92957 2.74725 2.08038 2.91178 2.90209 2.09367 2.86467 2.66390 2.36142 2.39388 4.70469 4.53150 2.08837 2.86198 2.86251 2.65683 2.63460 2.64177 2.77645 2.63761 2.06554 2.65029 2.06463 2.64253 2.06479 2.06590 2.65538 2.65039 2.06422 2.64654 2.06453 2.64580 2.06517 2.66239 2.63538 2.06611 2.07816 2.07737 2.08173 1.86155 1.82468 1.92639 1.96016 1.89362 1.92141 1.93367 2.06602 2.14216 1.95029 2.19059 2.23123 2.02462 2.15842 2.04722 1.94714 1.87952 1.92044 1.92127 1.89550 1.89954 1.85600 1.96871 1.90308 1.89831 1.93941 1.89867 2.09085 2.01267 2.30344 2.17828 1.23246 1.84913 1.98883 2.04879 1.91430 1.87415 1.78476 1.92803 2.25432 2.09958 2.11198 1.89277 2.27759 2.06792 2.10608 2.10895 2.10513 2.09068 2.08735 2.10848 2.08655 2.08814 2.07317 2.10715 2.10270 2.10537 2.08762 2.09017 2.10421 2.08832 2.09063 2.07099 2.10532 2.10682 2.28342 1.89128 2.10810 1.92574 2.25539 2.10190 2.07561 2.10002 2.10755 1.91438 1.93392 1.94050 1.89517 1.88424 1.89435 1.84245 1.20336 1.41228 -2.90611 -0.87303 1.29416 2.60498 0.49876 -1.58620 0.57955 -1.52667 2.67156 -1.51506 2.66191 0.57695 0.33332 -2.82582 -2.02531 1.13630 0.27751 3.06513 -2.88222 -0.09460 -0.88466 -1.37442 1.46765 -2.70544 -0.63743 -2.03214 0.07796 2.14597 2.97305 -1.23082 0.88051 -1.18390 0.89542 3.00675 0.89166 2.97098 -1.20088 2.09276 -0.99507 0.50738 -0.04314 -3.13097 -1.62852 -2.13477 1.06059 2.56304 3.08720 -1.10384 1.00448 -1.14139 0.95075 3.05907 0.97336 3.06551 -1.10935 0.71424 -1.32597 2.86783 0.06808 1.93649 -2.26579 0.82114 1.94802 -1.24824 -0.03690 3.05003 2.25041 -0.91048 -1.95401 1.16828 0.06034 -3.10056 3.10396 0.00214 0.01145 -3.09037 -3.08242 0.03998 -0.00015 3.12225 -0.01535 -3.13368 3.07663 -0.04170 -3.13439 0.03727 0.05203 -3.05950 0.00825 -3.12614 3.12654 -0.00785 0.00283 -3.13520 3.13723 -0.00080 -0.00689 -3.12935 3.13113 0.00867 -0.01535 3.13374 3.13318 -0.00092 0.00699 -3.13878 -3.14155 -0.00413 0.00675 -3.12412 3.14084 0.00997 -3.09849 0.00989 0.03237 3.14075 -0.06212 3.09682 3.10595 -0.01830 -3.11098 0.03481 0.00962 -3.12777</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="254">2.69054 2.07215 2.08001 2.90374 2.52882 2.32706 2.53860 4.35156 1.92958 2.74729 2.08037 2.91178 2.90208 2.09367 2.86466 2.66392 2.36139 2.39392 4.70465 4.53140 2.08837 2.86199 2.86250 2.65682 2.63460 2.64177 2.77646 2.63761 2.06554 2.65029 2.06463 2.64252 2.06479 2.06590 2.65537 2.65039 2.06422 2.64655 2.06453 2.64579 2.06517 2.66239 2.63539 2.06611 2.07816 2.07737 2.08173 1.86156 1.82471 1.92640 1.96015 1.89360 1.92142 1.93364 2.06613 2.14220 1.95028 2.19055 2.23088 2.02457 2.15825 2.04705 1.94711 1.87949 1.92044 1.92133 1.89550 1.89955 1.85602 1.96871 1.90306 1.89835 1.93940 1.89865 2.09089 2.01266 2.30353 2.17826 1.23244 1.84916 1.98880 2.04871 1.91433 1.87422 1.78475 1.92804 2.25432 2.09957 2.11200 1.89277 2.27757 2.06791 2.10608 2.10896 2.10513 2.09069 2.08734 2.10849 2.08655 2.08814 2.07318 2.10716 2.10269 2.10537 2.08762 2.09018 2.10422 2.08832 2.09062 2.07099 2.10532 2.10683 2.28344 1.89127 2.10810 1.92575 2.25537 2.10191 2.07561 2.10003 2.10754 1.91439 1.93392 1.94045 1.89518 1.88426 1.89436 1.84245 1.20323 1.41212 -2.90542 -0.87234 1.29482 2.60502 0.49876 -1.58609 0.57955 -1.52671 2.67162 -1.51503 2.66189 0.57704 0.33285 -2.82637 -2.02457 1.13714 0.27821 3.06457 -2.88160 -0.09524 -0.88506 -1.37486 1.46776 -2.70530 -0.63729 -2.03327 0.07685 2.14487 2.97306 -1.23075 0.88053 -1.18392 0.89546 3.00674 0.89168 2.97106 -1.20085 2.09286 -0.99500 0.50743 -0.04299 -3.13085 -1.62842 -2.13469 1.06064 2.56307 3.08719 -1.10382 1.00448 -1.14135 0.95082 3.05912 0.97340 3.06557 -1.10931 0.71443 -1.32578 2.86800 0.06820 1.93656 -2.26559 0.82134 1.94817 -1.24808 -0.03683 3.05011 2.25027 -0.91065 -1.95411 1.16816 0.06030 -3.10062 3.10390 0.00206 0.01138 -3.09045 -3.08239 0.04001 -0.00011 3.12229 -0.01530 -3.13367 3.07668 -0.04168 -3.13430 0.03731 0.05211 -3.05946 0.00826 -3.12616 3.12659 -0.00783 0.00278 -3.13522 3.13721 -0.00079 -0.00688 -3.12933 3.13113 0.00867 -0.01536 3.13375 3.13318 -0.00090 0.00696 -3.13875 -3.14158 -0.00411 0.00677 -3.12411 3.14084 0.00996 -3.09854 0.00988 0.03234 3.14076 -0.06212 3.09684 3.10592 -0.01831 -3.11092 0.03481 0.00966 -3.12779</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000014 0.000002 0.002107 0.000423</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.822285e-08</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 1.423800 0.000000 2.372531 1.338193 0.000000 2.715940 2.255980 1.231426 0.000000 3.522870 2.219748 1.343359 2.289719 0.000000 3.686994 2.328576 2.012442 3.147506 1.021082 0.000000 4.801525 3.606140 2.466466 2.873998 1.453780 2.125467 0.000000 5.332187 4.131327 2.973001 3.198277 2.121754 2.848157 1.100887 0.000000 5.825679 4.559297 3.673075 4.293645 2.418457 2.456739 1.540848 2.179678 0.000000 6.723929 5.518128 4.502744 4.907223 3.348996 3.534170 2.135960 2.518969 1.107923 0.000000 4.980277 4.114740 2.856993 2.716880 2.449798 3.212889 1.535720 2.156184 2.502116 2.610850 0.000000 5.638716 4.905742 3.582398 3.051042 3.400837 4.287920 2.413965 2.508660 3.469564 3.318058 1.249610 0.000000 4.830245 4.141421 3.106675 3.069964 2.847220 3.362095 2.372144 3.269202 2.904671 3.082135 1.266787 2.230117 0.000000 1.096532 2.003456 3.224320 3.720941 4.220815 4.190533 5.600894 6.096141 6.516487 7.487975 5.954655 6.657506 5.809697 0.000000 1.100695 2.080855 2.618757 2.501644 3.924316 4.320899 5.052655 5.417547 6.277052 7.092132 5.101279 5.526735 5.110754 1.783174 0.000000 1.536576 2.459517 3.078717 3.271261 4.097729 4.201277 5.207318 5.949475 6.071453 6.883186 5.044927 5.770156 4.522610 2.172761 2.184784 0.000000 2.124963 3.307222 4.106224 4.269851 5.141025 5.170011 6.298601 7.023652 7.132710 7.963975 6.142844 6.837430 5.583356 2.296265 2.653887 1.105120 0.000000 2.558168 2.773962 3.290581 3.816163 3.855099 3.683513 4.894390 5.818972 5.395077 6.218003 4.810616 5.773447 4.059197 3.039969 3.458886 1.514496 2.154610 0.000000 3.604489 3.697279 3.738499 4.016382 4.148335 4.120821 4.816039 5.820269 5.219328 5.842690 4.357818 5.281304 3.339198 4.300286 4.290056 2.399895 3.079576 1.405934 0.000000 4.817578 4.642221 4.580565 4.994643 4.606507 4.405642 5.047483 6.131433 5.041013 5.561392 4.624497 5.653679 3.465610 5.438099 5.579539 3.728185 4.350813 2.440480 1.397962 0.000000 5.166322 4.809070 4.952334 5.649120 4.748377 4.251574 5.310162 6.397646 5.012344 5.651970 5.262330 6.421923 4.244414 5.575208 6.093188 4.286472 4.832219 2.788015 2.400736 1.395765 0.000000 4.497028 4.136179 4.616573 5.502763 4.485018 3.818615 5.371197 6.386980 5.183317 6.027651 5.633806 6.824145 4.822074 4.671695 5.537738 3.859854 4.303530 2.403454 2.776794 2.430825 1.402472 0.000000 3.191332 3.072079 3.812695 4.657421 4.044208 3.521289 5.180774 6.113444 5.383058 6.311418 5.440286 6.539290 4.755373 3.303894 4.257235 2.627602 3.032360 1.394169 2.428591 2.829472 2.435401 1.398364 0.000000 5.698596 5.517432 5.259304 5.511940 5.222852 5.129624 5.395006 6.465804 5.310228 5.624815 4.730476 5.650790 3.479936 6.405136 6.353894 4.567816 5.193808 3.432619 2.169764 1.093036 2.169515 3.425371 3.922448 0.000000 6.228096 5.775086 5.838616 6.552839 5.452885 4.898730 5.835355 6.919209 5.266696 5.788347 5.806976 6.971724 4.783963 6.619629 7.155623 5.377857 5.910381 3.880463 3.394991 2.157999 1.092554 2.161975 3.419541 2.498786 0.000000 5.230022 4.765460 5.330410 6.329379 5.043774 4.221675 5.934083 6.902525 5.552402 6.424578 6.394520 7.618430 5.670773 5.238903 6.307239 4.772491 5.137168 3.395289 3.869357 3.415242 2.161557 1.092642 2.158849 4.321333 2.480950 0.000000 3.073478 3.002050 4.035048 4.967909 4.321898 3.727132 5.616433 6.437885 5.874488 6.885781 6.080259 7.150533 5.561939 2.829945 4.170902 2.919003 3.127477 2.167152 3.424089 3.922630 3.426834 2.168230 1.093226 5.015568 4.321220 2.493239 0.000000 4.619567 5.327137 4.963106 4.096626 5.995057 6.623724 6.334082 6.862188 7.465662 7.801558 5.283893 5.257765 4.825988 5.533251 4.225143 3.866434 4.231443 4.704329 4.234741 5.356924 6.602779 6.912031 6.094908 5.446648 7.508130 7.985729 6.690170 0.000000 5.273112 5.764653 5.272778 4.531663 6.067839 6.636809 6.214026 6.865138 7.134653 7.349356 4.988129 5.033869 4.292693 6.232330 5.112449 4.292193 4.764511 4.693421 3.830305 4.670064 6.024225 6.604512 6.050824 4.509442 6.801737 7.696276 6.831488 1.405164 0.000000 4.883020 5.209737 4.782539 4.339331 5.399109 5.807223 5.597855 6.417535 6.298948 6.571698 4.471414 4.841382 3.512528 5.815915 5.016062 3.729805 4.303868 3.705807 2.609372 3.292943 4.666290 5.354013 4.976275 3.118491 5.411412 6.440310 5.870689 2.436625 1.400490 0.000000 3.636343 4.006835 3.829701 3.639522 4.533593 4.815533 5.056235 5.931973 5.774980 6.270566 4.260608 4.882821 3.336705 4.511984 3.959058 2.400590 3.057684 2.332941 1.469234 2.603955 3.820422 4.225292 3.656370 2.915322 4.742954 5.316128 4.498048 2.786536 2.408824 1.400095 0.000000 2.607096 3.360487 3.409826 3.101859 4.454798 4.814175 5.223729 5.949507 6.198312 6.814449 4.624614 5.134544 4.019167 3.485892 2.726472 1.514773 2.125079 2.358495 2.334046 3.702561 4.684744 4.695307 3.731791 4.228384 5.714998 5.730678 4.282104 2.409128 2.792945 2.442211 1.408874 0.000000 3.294235 4.176381 4.074119 3.373557 5.246434 5.788506 5.878204 6.427993 7.043261 7.563664 5.126211 5.316685 4.718021 4.155778 2.917465 2.628895 2.970200 3.733806 3.658815 4.973067 6.042064 6.086818 5.083831 5.342317 7.047546 7.115754 5.533123 1.402524 2.439199 2.831896 2.433118 1.394583 0.000000 5.368986 6.123456 5.726962 4.734808 6.798185 7.498861 7.073659 7.480944 8.288956 8.572024 5.994973 5.771830 5.678596 6.242288 4.796841 4.779068 5.056454 5.739834 5.325341 6.442879 7.694107 7.985651 7.124157 6.493268 8.594803 9.053449 7.660321 1.092340 2.164384 3.421452 3.878830 3.400635 2.163585 0.000000 6.345293 6.788457 6.197538 5.391019 6.911890 7.519633 6.883318 7.486380 7.756722 7.833947 5.529342 5.408089 4.863196 7.315356 6.137293 5.383584 5.835020 5.723951 4.752852 5.415591 6.802715 7.511148 7.057288 5.065411 7.482677 8.598520 7.877742 2.164954 1.092503 2.162169 3.402155 3.885377 3.424359 2.485408 0.000000 5.754882 5.926372 5.433079 5.092400 5.829616 6.165745 5.855372 6.731071 6.326687 6.476845 4.666301 5.076884 3.568591 6.669268 5.987077 4.571076 5.154288 4.234456 2.924110 3.124185 4.512129 5.449596 5.349549 2.596549 5.067938 6.496704 6.341960 3.429539 2.171422 1.092843 2.171974 3.435252 3.924710 4.325818 2.499933 0.000000 3.186884 4.244233 4.298128 3.575999 5.585315 6.142919 6.330594 6.755786 7.598121 8.179215 5.742337 5.863674 5.511061 3.900383 2.528033 2.921144 3.067923 4.284368 4.499985 5.867020 6.821972 6.681458 5.532942 6.334406 7.866845 7.650970 5.786872 2.170439 3.430162 3.925214 3.428597 2.167855 1.093337 2.496688 4.325884 5.018017 0.000000 6.411368 5.021568 4.370130 5.180813 3.030710 2.769165 2.546064 2.737984 1.515916 2.146177 3.867136 4.720224 4.370200 6.911639 6.909633 6.893764 7.898086 6.219687 6.304115 6.123280 5.812323 5.709077 5.928585 6.523225 5.998668 5.821294 6.194127 8.722530 8.509051 7.668618 6.997054 7.273367 8.151058 9.535403 9.188379 7.747665 8.583942 0.000000 7.241556 5.874003 5.310686 6.156775 3.971627 3.555425 3.492077 3.768962 2.151866 2.509628 4.648957 5.537389 4.978046 7.696890 7.826968 7.604367 8.578754 6.758353 6.773305 6.376678 5.902580 5.873461 6.326416 6.713281 5.891266 5.840128 6.624841 9.512017 9.184611 8.242201 7.599199 8.009084 8.971797 10.368569 9.833045 8.200398 9.468190 1.099715 0.000000 6.947417 5.548860 4.791806 5.462933 3.519191 3.483795 2.833156 2.579687 2.165706 2.454364 4.161497 4.765207 4.916092 7.463054 7.309473 7.571047 8.593647 7.055118 7.150867 7.067295 6.852086 6.741213 6.853217 7.431007 7.067786 6.877291 7.065328 9.161550 9.018935 8.305737 7.699836 7.885558 8.629383 9.889343 9.655248 8.427127 8.992634 1.099297 1.785614 0.000000 5.796208 4.384924 3.988024 4.971693 2.720800 2.213813 2.795085 3.034411 2.172182 3.075374 4.245563 5.175116 4.680437 6.159558 6.361189 6.406316 7.345682 5.773253 6.095051 6.036286 5.610025 5.247530 5.342880 6.606701 5.903109 5.281225 5.444007 8.654917 8.568397 7.716733 6.869913 6.994526 7.921441 9.487114 9.347584 7.904699 8.264070 1.101603 1.780442 1.786622 0.000000 5.567611 4.427573 3.794123 4.539111 2.703511 2.399056 2.403851 3.351648 1.409677 2.083312 2.953026 4.132544 2.723954 6.213462 6.206891 5.523899 6.523007 4.559700 4.293024 3.867442 3.683999 3.978414 4.421336 4.169548 3.864376 4.350749 5.050014 7.223547 6.761433 5.714408 5.111895 5.725818 6.769354 8.160340 7.427381 5.637029 7.430673 2.379397 2.603022 3.338152 2.687490 0.000000 5.194391 4.219876 3.498707 4.064275 2.674558 2.608977 2.381390 3.441359 1.924265 2.406529 2.415173 3.621418 1.858378 5.952752 5.782793 4.963962 5.980662 4.035645 3.549822 3.174280 3.318174 3.820993 4.165895 3.387291 3.628444 4.418208 4.936540 6.346392 5.812193 4.756977 4.246665 4.969628 5.986971 7.293356 6.458316 4.663287 6.726621 3.202750 3.544885 4.053545 3.484730 0.985087 0.000000 4.337148 4.208533 3.208902 2.302566 3.814946 4.631052 3.697436 4.165837 4.873349 5.078655 2.489615 2.397966 2.389424 5.433667 4.118408 4.081875 5.017740 4.421411 3.865017 4.666342 5.750029 6.132276 5.565352 4.733612 6.531771 7.120894 6.228233 2.877284 2.797356 2.839670 2.946893 3.042983 3.013224 3.511077 3.395702 3.451658 3.706437 6.183964 7.004142 6.505802 6.317527 4.949877 4.142641 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2918518 0.2169329 0.1784200</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1325.76871767</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  19.2640, EpsInf=   1.8978)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   135 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  0 Test12= 3.42D-14 1.00D-09 XBig12= 2.14D+02 8.65D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   132 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  1 Test12= 3.42D-14 1.00D-09 XBig12= 2.47D+01 6.97D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  2 Test12= 3.42D-14 1.00D-09 XBig12= 4.11D-01 7.36D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  3 Test12= 3.42D-14 1.00D-09 XBig12= 4.05D-03 4.53D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  4 Test12= 3.42D-14 1.00D-09 XBig12= 2.44D-05 2.70D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  5 Test12= 3.42D-14 1.00D-09 XBig12= 7.78D-08 2.00D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">81 vectors produced by pass  6 Test12= 3.42D-14 1.00D-09 XBig12= 2.14D-10 1.18D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass  7 Test12= 3.42D-14 1.00D-09 XBig12= 5.05D-13 5.42D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 3.42D-14 1.00D-09 XBig12= 1.16D-15 2.86D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   881 with   135 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      313.57 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT20502.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  7 14:17:35 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-18.77185 -14.13187 -10.21889 -10.15203 -10.11618 -10.10069 -10.08528 -10.07176 -10.07063 -10.06993 -10.06814 -10.06806 -10.06771 -10.06750 -10.06233 -10.06107 -10.05723 -10.05705 -10.05554 -10.05492 -10.03709 -2.19238 -1.19697 -1.19578 -1.19530 -1.15344 -1.07787 -1.05069 -1.04141 -0.97586 -0.96602 -0.93691 -0.89105 -0.85075 -0.81872 -0.80545 -0.78328 -0.77263 -0.75317 -0.73990 -0.70544 -0.67341 -0.64319 -0.63078 -0.62420 -0.61804 -0.61483 -0.58869 -0.56859 -0.56208 -0.55731 -0.55226 -0.53420 -0.52767 -0.52039 -0.50820 -0.50207 -0.49104 -0.48672 -0.47990 -0.47778 -0.47366 -0.46633 -0.46188 -0.45863 -0.45292 -0.44882 -0.43644 -0.42850 -0.42645 -0.41240 -0.41016 -0.40758 -0.40073 -0.39165 -0.38833 -0.37671 -0.37360 -0.36725 -0.35703 -0.34713 -0.33219 -0.32074 -0.31427 -0.30899 -0.30080 -0.29637 -0.29069 -0.28484 -0.25979</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="360">-0.02447 -0.00624 0.01904 0.04807 0.05050 0.05697 0.06987 0.10197 0.11294 0.11680 0.12024 0.12784 0.13284 0.13974 0.15103 0.15183 0.15577 0.15908 0.16503 0.17083 0.17876 0.17978 0.18161 0.19362 0.19446 0.19948 0.20654 0.21311 0.21446 0.21650 0.22332 0.23368 0.24177 0.24715 0.25902 0.26808 0.27628 0.28275 0.28566 0.28673 0.29173 0.29670 0.31098 0.31196 0.32030 0.33476 0.34253 0.35523 0.36001 0.36909 0.37538 0.38167 0.39091 0.39198 0.40537 0.41162 0.41556 0.42475 0.43309 0.44762 0.45137 0.45897 0.46220 0.46582 0.48101 0.48733 0.48883 0.50019 0.50236 0.50938 0.51689 0.51824 0.52392 0.53019 0.53452 0.54079 0.54647 0.55155 0.56139 0.56512 0.56897 0.57511 0.58018 0.58513 0.60154 0.60985 0.61829 0.62041 0.62569 0.63442 0.64391 0.65652 0.66217 0.66428 0.67295 0.67398 0.67928 0.68639 0.68977 0.69518 0.69755 0.70033 0.70385 0.70817 0.71150 0.71684 0.71856 0.71996 0.72308 0.72692 0.73072 0.73393 0.73684 0.73810 0.74296 0.74619 0.74938 0.75667 0.75932 0.76948 0.77507 0.78198 0.79265 0.79570 0.79902 0.80626 0.82194 0.82595 0.83406 0.84472 0.84859 0.85542 0.87534 0.89072 0.91287 0.92228 0.92835 0.93669 0.94875 0.96049 0.96623 0.97094 0.97543 0.99830 1.01497 1.02446 1.05840 1.06699 1.07729 1.08004 1.09893 1.12075 1.13361 1.13511 1.14697 1.15750 1.17012 1.19235 1.20135 1.20584 1.21433 1.22014 1.23284 1.24005 1.24462 1.25570 1.26884 1.27546 1.27870 1.28609 1.28977 1.29425 1.29995 1.30197 1.31569 1.32898 1.33784 1.34699 1.35369 1.37478 1.38469 1.39053 1.39489 1.41048 1.43255 1.44333 1.45339 1.47852 1.50262 1.50584 1.52211 1.53770 1.54015 1.56949 1.57272 1.58665 1.60805 1.61362 1.62988 1.64232 1.65867 1.67254 1.68629 1.68948 1.69582 1.69963 1.70343 1.70978 1.72117 1.72238 1.73538 1.73641 1.73887 1.74060 1.75601 1.75856 1.76543 1.76972 1.77926 1.78258 1.79669 1.79935 1.80183 1.80767 1.81204 1.82063 1.82218 1.82733 1.84514 1.84629 1.84809 1.86080 1.86724 1.87660 1.87953 1.88154 1.89457 1.90236 1.91068 1.92204 1.93282 1.94453 1.94991 1.95580 1.96176 1.96608 1.97368 1.97728 1.99007 1.99810 2.00509 2.00972 2.02329 2.03846 2.04283 2.05412 2.06814 2.07341 2.07802 2.09546 2.10354 2.11897 2.13039 2.13799 2.15022 2.15468 2.17371 2.18278 2.18967 2.19548 2.20030 2.21649 2.22424 2.23364 2.23857 2.24651 2.25185 2.26648 2.26725 2.27575 2.27870 2.28650 2.31602 2.32237 2.33095 2.34546 2.35439 2.36447 2.37796 2.39958 2.43709 2.44332 2.45938 2.46151 2.50739 2.51026 2.52804 2.54404 2.54910 2.57019 2.57722 2.58654 2.59263 2.59715 2.61866 2.62289 2.63701 2.64658 2.67813 2.68437 2.68904 2.69502 2.70906 2.71332 2.72461 2.73492 2.74468 2.75845 2.77472 2.78423 2.79023 2.79819 2.82819 2.83285 2.84206 2.85891 2.86500 2.88725 2.89572 2.90264 2.91059 2.93780 2.94107 2.97738 2.98684 2.99340 3.00251 3.00842 3.01308 3.05152 3.06371 3.08366 3.09362 3.12084 3.13637 3.18691 3.19676 3.20651 3.22459 3.29414 3.34814 3.39236 3.42464 3.43179 3.54012 3.58363 3.61399 3.66945 3.67730 3.77632</array>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">C O C O N H C H C H C O O H H C H C C C C C C H H H H C C C C C C H H H H C H H H O H Na</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">0.257952 -0.291168 0.240304 -0.324018 -0.097522 0.162890 0.059224 0.018805 0.014940 0.022451 0.105920 -0.358228 -0.397151 0.051876 0.046918 0.056357 0.068652 -0.064076 0.066847 -0.041646 0.001089 0.000562 -0.032749 -0.008409 0.008978 0.009678 -0.012031 0.004740 -0.013883 -0.037787 0.064200 -0.057449 -0.011063 0.027468 0.029961 0.011250 0.006257 0.081810 0.030698 0.025026 0.010330 -0.340455 0.172752 0.429698</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 7 9 11 12 13 16 18 19 20 21 22 23 28 29 30 31 32 33 38 42 44</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">C O C O N C C C O O C C C C C C C C C C C C C C O Na</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.356746 -0.291168 0.240304 -0.324018 0.065368 0.078029 0.037391 0.105920 -0.358228 -0.397151 0.125010 -0.064076 0.066847 -0.050054 0.010067 0.010240 -0.044780 0.032208 0.016078 -0.026537 0.064200 -0.057449 -0.004806 0.147864 -0.167704 0.429698</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">233.532 -45.787 393.012 23.873 -0.040 314.176</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">220.002 -33.838 364.762 19.509 -0.041 306.808</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.4340 -0.0009 -0.0006 -0.0004 3.7801 11.5996 15.3993 27.9457 56.8833</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H18NO5.Na/c1-11(21)17(18(22)23)20-19(24)25-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;/h2-9,11,16-17,20-21H,10H2,1H3;/q-3;+3/rC19H18NNaO5/c1-11(22)17-19-21(25-19,26-19)24-18(20-17)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16-17,20,22H,10H2,1H3">
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         </module>
      </module>
   </module>
</module>
