<?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:run.date">
<scalar dataType="xsd:string">11-Feb-2026</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">25-Dec-2016</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RwB97XD</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">Gen</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">SP</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">wB97XD/gen</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">pseudo=read</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">gfinput</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">pop=nbo</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">SCRF=(SMD,Solvent=Ethanol)</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="Ru" id="a1" x3="2.89033" y3="-0.40919" z3="-0.21467"/>
<atom elementType="Cl" id="a2" x3="2.66206" y3="-0.43875" z3="2.13654"/>
<atom elementType="Cl" id="a3" x3="5.12347" y3="-1.16556" z3="-0.53447"/>
<atom elementType="N" id="a4" x3="3.26534" y3="1.62324" z3="-0.17414"/>
<atom elementType="N" id="a5" x3="0.8499" y3="0.31033" z3="-0.52733"/>
<atom elementType="N" id="a6" x3="1.94632" y3="-2.24016" z3="-0.32831"/>
<atom elementType="C" id="a7" x3="4.30386" y3="2.24749" z3="0.40504"/>
<atom elementType="H" id="a8" x3="5.09875" y3="1.5931" z3="0.76764"/>
<atom elementType="C" id="a9" x3="4.35118" y3="3.63727" z3="0.52488"/>
<atom elementType="H" id="a10" x3="5.21395" y3="4.1066" z3="1.00025"/>
<atom elementType="C" id="a11" x3="3.28879" y3="4.39776" z3="0.04003"/>
<atom elementType="H" id="a12" x3="3.29514" y3="5.48623" z3="0.12691"/>
<atom elementType="C" id="a13" x3="2.2030" y3="3.7409" z3="-0.55423"/>
<atom elementType="H" id="a14" x3="1.3488" y3="4.30032" z3="-0.94053"/>
<atom elementType="C" id="a15" x3="2.22046" y3="2.3550" z3="-0.65261"/>
<atom elementType="C" id="a16" x3="1.12278" y3="1.54508" z3="-1.31314"/>
<atom elementType="H" id="a17" x3="0.21805" y3="2.15213" z3="-1.47173"/>
<atom elementType="H" id="a18" x3="1.48097" y3="1.22286" z3="-2.30388"/>
<atom elementType="C" id="a19" x3="0.25613" y3="-0.7945" z3="-1.32855"/>
<atom elementType="H" id="a20" x3="0.65451" y3="-0.70243" z3="-2.35152"/>
<atom elementType="H" id="a21" x3="-0.83977" y3="-0.71586" z3="-1.39863"/>
<atom elementType="C" id="a22" x3="0.66857" y3="-2.15213" z3="-0.78936"/>
<atom elementType="C" id="a23" x3="-0.17116" y3="-3.26063" z3="-0.80493"/>
<atom elementType="H" id="a24" x3="-1.19431" y3="-3.15671" z3="-1.1690"/>
<atom elementType="C" id="a25" x3="0.31085" y3="-4.49012" z3="-0.33941"/>
<atom elementType="H" id="a26" x3="-0.33324" y3="-5.37201" z3="-0.34295"/>
<atom elementType="C" id="a27" x3="1.61896" y3="-4.56429" z3="0.13663"/>
<atom elementType="H" id="a28" x3="2.03306" y3="-5.49986" z3="0.51586"/>
<atom elementType="C" id="a29" x3="2.4093" y3="-3.41489" z3="0.13135"/>
<atom elementType="H" id="a30" x3="3.44025" y3="-3.40097" z3="0.48992"/>
<atom elementType="C" id="a31" x3="-1.31933" y3="1.13765" z3="0.52005"/>
<atom elementType="C" id="a32" x3="0.07612" y3="0.60221" z3="0.72897"/>
<atom elementType="H" id="a33" x3="0.09744" y3="-0.31471" z3="1.32484"/>
<atom elementType="H" id="a34" x3="0.67926" y3="1.32242" z3="1.29382"/>
<atom elementType="C" id="a35" x3="-2.46275" y3="0.2980" z3="0.48147"/>
<atom elementType="C" id="a36" x3="-2.40004" y3="-1.11831" z3="0.73783"/>
<atom elementType="H" id="a37" x3="-1.44625" y3="-1.56798" z3="1.00752"/>
<atom elementType="C" id="a38" x3="-3.50766" y3="-1.91094" z3="0.67013"/>
<atom elementType="H" id="a39" x3="-3.42655" y3="-2.98104" z3="0.87795"/>
<atom elementType="C" id="a40" x3="-4.79829" y3="-1.37226" z3="0.34558"/>
<atom elementType="C" id="a41" x3="-5.94912" y3="-2.17493" z3="0.26007"/>
<atom elementType="H" id="a42" x3="-5.86132" y3="-3.24973" z3="0.43699"/>
<atom elementType="C" id="a43" x3="-7.18906" y3="-1.61164" z3="-0.04212"/>
<atom elementType="H" id="a44" x3="-8.07393" y3="-2.24909" z3="-0.10538"/>
<atom elementType="C" id="a45" x3="-7.30749" y3="-0.23864" z3="-0.25978"/>
<atom elementType="H" id="a46" x3="-8.28176" y3="0.19822" z3="-0.49241"/>
<atom elementType="C" id="a47" x3="-6.18422" y3="0.60343" z3="-0.1813"/>
<atom elementType="C" id="a48" x3="-6.27779" y3="2.02251" z3="-0.39023"/>
<atom elementType="H" id="a49" x3="-7.2573" y3="2.45042" z3="-0.61759"/>
<atom elementType="C" id="a50" x3="-5.17729" y3="2.82198" z3="-0.30271"/>
<atom elementType="H" id="a51" x3="-5.26176" y3="3.90059" z3="-0.45666"/>
<atom elementType="C" id="a52" x3="-3.88062" y3="2.27658" z3="-0.00772"/>
<atom elementType="C" id="a53" x3="-2.73785" y3="3.08589" z3="0.1011"/>
<atom elementType="H" id="a54" x3="-2.83617" y3="4.16753" z3="-0.01883"/>
<atom elementType="C" id="a55" x3="-1.49365" y3="2.52205" z3="0.36266"/>
<atom elementType="H" id="a56" x3="-0.62294" y3="3.17429" z3="0.46297"/>
<atom elementType="C" id="a57" x3="-3.74763" y3="0.86817" z3="0.19753"/>
<atom elementType="C" id="a58" x3="-4.90678" y3="0.03452" z3="0.1200"/>
</atomArray>
<bondArray/>
<formula concise="C29H23Cl2N3Ru"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">562.3063999999998</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=1/29C.2Cl.3N.Ru.23H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;9;11;13;15;16;19;22;23;25;27;29;31;32;35;36;38;40;41;43;45;47;48;50;52;53;55;57;58;2;3;4;5;6;1;8;10;12;14;17;18;20;21;24;26;28;30;33;34;37;39;42;44;46;49;51;54;56/rA:58nRuCl0Cl0N0N0N0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8903,-.4092,-.2147;2.6621,-.4387,2.1365;5.1235,-1.1656,-.5345;3.2653,1.6232,-.1741;.8499,.3103,-.5273;1.9463,-2.2402,-.3283;4.3039,2.2475,.405;5.0987,1.5931,.7676;4.3512,3.6373,.5249;5.2139,4.1066,1.0003;3.2888,4.3978,.04;3.2951,5.4862,.1269;2.203,3.7409,-.5542;1.3488,4.3003,-.9405;2.2205,2.355,-.6526;1.1228,1.5451,-1.3131;.218,2.1521,-1.4717;1.481,1.2229,-2.3039;.2561,-.7945,-1.3285;.6545,-.7024,-2.3515;-.8398,-.7159,-1.3986;.6686,-2.1521,-.7894;-.1712,-3.2606,-.8049;-1.1943,-3.1567,-1.169;.3109,-4.4901,-.3394;-.3332,-5.372,-.3429;1.619,-4.5643,.1366;2.0331,-5.4999,.5159;2.4093,-3.4149,.1313;3.4402,-3.401,.4899;-1.3193,1.1377,.5201;.0761,.6022,.729;.0974,-.3147,1.3248;.6793,1.3224,1.2938;-2.4628,.298,.4815;-2.4,-1.1183,.7378;-1.4463,-1.568,1.0075;-3.5077,-1.9109,.6701;-3.4266,-2.981,.878;-4.7983,-1.3723,.3456;-5.9491,-2.1749,.2601;-5.8613,-3.2497,.437;-7.1891,-1.6116,-.0421;-8.0739,-2.2491,-.1054;-7.3075,-.2386,-.2598;-8.2818,.1982,-.4924;-6.1842,.6034,-.1813;-6.2778,2.0225,-.3902;-7.2573,2.4504,-.6176;-5.1773,2.822,-.3027;-5.2618,3.9006,-.4567;-3.8806,2.2766,-.0077;-2.7378,3.0859,.1011;-2.8362,4.1675,-.0188;-1.4936,2.5221,.3627;-.6229,3.1743,.463;-3.7476,.8682,.1975;-4.9068,.0345,.12;</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="3">/aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1505683.1.llarga3d.q/Gau-20350.inp" -scrdir="/sgetmp/1505683.1.llarga3d.q/"</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=/users/iroca/tfm/ts/2a-2b/dmso_dissociation/two_steps/Int2_wb97xd.chk</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nproc=16</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=100Gb</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># wB97XD/gen pseudo=read gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol)</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/38=1,172=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,70=32201,72=4,74=-58/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=4/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1,40=1/1,7</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">Ru2du-dmso_r</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101"/>
<scalar dataType="xsd:string" dictRef="x:l101">Stoichiometry    C29H23Cl2N3Ru</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Framework group  C1[X(C29H23Cl2N3Ru)]</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Deg. of freedom   168</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Full point group                 C1      NOp   1</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Largest Abelian subgroup         C1      NOp   1</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Largest concise Abelian subgroup C1      NOp   1</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis2">
<scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
<module cmlx:templateRef="pseudopot">
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">44</scalar>
<scalar dataType="xsd:integer" dictRef="x:valelectrons">16</scalar>
<module cmlx:templateRef="header">
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">G and up</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">S - G</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="2">11.1052690 5.4147450</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="2">209.82297100 30.65472600</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">P - G</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="2">9.7712710 5.0739910</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="2">146.33618200 24.12787700</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">D - G</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="2">7.6714230 4.1365650</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="2">67.51589700 9.87010400</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">F - G</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="2">11.3600000 5.6800000</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-28.34061600 -4.94462900</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
</module>
</module>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">17</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">17</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">49</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">50</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">51</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
</module>
<module cmlx:templateRef="natoms">
<list cmlx:templateRef="natoms">
<list>
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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>
</list>
</list>
</module>
</module>
</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="Ru" id="a1" x3="2.89033" y3="-0.409187" z3="-0.214671">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Cl" id="a2" x3="2.662058" y3="-0.438747" z3="2.13654">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Cl" id="a3" x3="5.123471" y3="-1.165561" z3="-0.534474">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a4" x3="3.265345" y3="1.623238" z3="-0.174138">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a5" x3="0.849898" y3="0.310334" z3="-0.527325">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a6" x3="1.946315" y3="-2.240156" z3="-0.328314">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a7" x3="4.303857" y3="2.247486" z3="0.405036">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a8" x3="5.09875" y3="1.593097" z3="0.767641">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a9" x3="4.351183" y3="3.637268" z3="0.52488">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="5.213948" y3="4.106604" z3="1.000249">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="3.28879" y3="4.397761" z3="0.040026">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a12" x3="3.29514" y3="5.486225" z3="0.126905">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="2.202997" y3="3.740897" z3="-0.55423">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a14" x3="1.348799" y3="4.300324" z3="-0.94053">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="2.220465" y3="2.3550" z3="-0.652608">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="1.122782" y3="1.545079" z3="-1.313141">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="0.218052" y3="2.152128" z3="-1.471731">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="1.480972" y3="1.222863" z3="-2.303883">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="0.256133" y3="-0.794497" z3="-1.328552">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="0.654507" y3="-0.702433" z3="-2.351523">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="-0.839769" y3="-0.715861" z3="-1.398626">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a22" x3="0.668573" y3="-2.152132" z3="-0.789356">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a23" x3="-0.171163" y3="-3.260629" z3="-0.804933">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a24" x3="-1.194313" y3="-3.156707" z3="-1.169004">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a25" x3="0.310851" y3="-4.490125" z3="-0.339412">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a26" x3="-0.333238" y3="-5.372008" z3="-0.342948">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a27" x3="1.618959" y3="-4.564287" z3="0.136629">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a28" x3="2.033062" y3="-5.499859" z3="0.515858">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="2.409299" y3="-3.414892" z3="0.131353">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="3.440252" y3="-3.400971" z3="0.489917">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a31" x3="-1.319333" y3="1.137653" z3="0.520045">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a32" x3="0.076118" y3="0.60221" z3="0.728969">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a33" x3="0.097441" y3="-0.314714" z3="1.324842">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="0.679256" y3="1.322418" z3="1.293822">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="-2.462754" y3="0.2980" z3="0.481474">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a36" x3="-2.400041" y3="-1.11831" z3="0.737825">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="-1.446247" y3="-1.56798" z3="1.007518">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="-3.507659" y3="-1.910939" z3="0.670133">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="-3.426546" y3="-2.98104" z3="0.877947">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a40" x3="-4.798287" y3="-1.37226" z3="0.345581">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a41" x3="-5.949123" y3="-2.174926" z3="0.260067">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="-5.86132" y3="-3.249727" z3="0.436991">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a43" x3="-7.189058" y3="-1.611637" z3="-0.042116">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="-8.07393" y3="-2.249094" z3="-0.105378">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a45" x3="-7.307486" y3="-0.238637" z3="-0.259777">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="-8.281756" y3="0.198217" z3="-0.492406">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a47" x3="-6.184222" y3="0.603425" z3="-0.1813">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a48" x3="-6.277789" y3="2.022508" z3="-0.39023">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="-7.257299" y3="2.450417" z3="-0.617588">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a50" x3="-5.177285" y3="2.82198" z3="-0.302712">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a51" x3="-5.261758" y3="3.900588" z3="-0.456659">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a52" x3="-3.880616" y3="2.276583" z3="-0.00772">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a53" x3="-2.737851" y3="3.085891" z3="0.101098">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a54" x3="-2.836169" y3="4.167534" z3="-0.018828">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a55" x3="-1.493648" y3="2.522047" z3="0.362656">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a56" x3="-0.622944" y3="3.174293" z3="0.462968">
<property dictRef="g:atomicType">
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</property>
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</property>
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</property>
</atom>
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<bondArray/>
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</property>
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</molecule>
</module>
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</module>
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<module cmlx:templateRef="l50X">
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</module>
</module>
</module>
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<module cmlx:templateRef="l601.state">
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</module>
</module>
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<module cmlx:templateRef="l601.mullik">
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<array dataType="xsd:string" dictRef="cc:elementType" size="58">Ru Cl Cl N N N C H C H C H C H C C H H C H H C C H C H C H C H C C H H C C H C H C C H C H C H C C H C H C C H C H C C</array>
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</module>
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