<?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="2.89942" y3="0.54648" z3="-0.04583"/>
<atom elementType="Cl" id="a2" x3="3.51296" y3="0.7435" z3="2.33902"/>
<atom elementType="Cl" id="a3" x3="2.85469" y3="0.5969" z3="-2.47195"/>
<atom elementType="N" id="a4" x3="3.36533" y3="-1.48961" z3="-0.04647"/>
<atom elementType="N" id="a5" x3="1.01888" y3="-0.20797" z3="0.45341"/>
<atom elementType="N" id="a6" x3="1.87273" y3="2.35309" z3="0.06684"/>
<atom elementType="C" id="a7" x3="4.38183" y3="-2.11455" z3="-0.66229"/>
<atom elementType="H" id="a8" x3="5.1054" y3="-1.46799" z3="-1.1617"/>
<atom elementType="C" id="a9" x3="4.50154" y3="-3.50374" z3="-0.67861"/>
<atom elementType="H" id="a10" x3="5.34996" y3="-3.96489" z3="-1.18629"/>
<atom elementType="C" id="a11" x3="3.52387" y3="-4.27383" z3="-0.05081"/>
<atom elementType="H" id="a12" x3="3.58526" y3="-5.36403" z3="-0.05056"/>
<atom elementType="C" id="a13" x3="2.45298" y3="-3.62353" z3="0.57162"/>
<atom elementType="H" id="a14" x3="1.66007" y3="-4.18865" z3="1.06512"/>
<atom elementType="C" id="a15" x3="2.40306" y3="-2.23335" z3="0.56617"/>
<atom elementType="C" id="a16" x3="1.31816" y3="-1.43901" z3="1.25176"/>
<atom elementType="H" id="a17" x3="0.41485" y3="-2.0409" z3="1.42306"/>
<atom elementType="H" id="a18" x3="1.71502" y3="-1.09259" z3="2.21642"/>
<atom elementType="C" id="a19" x3="0.37704" y3="0.86443" z3="1.27656"/>
<atom elementType="H" id="a20" x3="0.8519" y3="0.82213" z3="2.26695"/>
<atom elementType="H" id="a21" x3="-0.70401" y3="0.69551" z3="1.38585"/>
<atom elementType="C" id="a22" x3="0.67068" y3="2.22643" z3="0.6908"/>
<atom elementType="C" id="a23" x3="-0.2020" y3="3.30424" z3="0.81032"/>
<atom elementType="H" id="a24" x3="-1.16435" y3="3.16295" z3="1.30429"/>
<atom elementType="C" id="a25" x3="0.16647" y3="4.54609" z3="0.28476"/>
<atom elementType="H" id="a26" x3="-0.50167" y3="5.40512" z3="0.37472"/>
<atom elementType="C" id="a27" x3="1.39525" y3="4.6622" z3="-0.36445"/>
<atom elementType="H" id="a28" x3="1.72162" y3="5.60732" z3="-0.80085"/>
<atom elementType="C" id="a29" x3="2.21667" y3="3.54045" z3="-0.45944"/>
<atom elementType="H" id="a30" x3="3.17796" y3="3.57121" z3="-0.97516"/>
<atom elementType="C" id="a31" x3="-1.1408" y3="-1.12509" z3="-0.56912"/>
<atom elementType="C" id="a32" x3="0.2261" y3="-0.5302" z3="-0.79969"/>
<atom elementType="H" id="a33" x3="0.1974" y3="0.39255" z3="-1.38616"/>
<atom elementType="H" id="a34" x3="0.85056" y3="-1.2233" z3="-1.37449"/>
<atom elementType="C" id="a35" x3="-2.31758" y3="-0.33511" z3="-0.50669"/>
<atom elementType="C" id="a36" x3="-2.31981" y3="1.08524" z3="-0.74657"/>
<atom elementType="H" id="a37" x3="-1.39065" y3="1.58037" z3="-1.02136"/>
<atom elementType="C" id="a38" x3="-3.45944" y3="1.82817" z3="-0.65425"/>
<atom elementType="H" id="a39" x3="-3.42657" y3="2.9034" z3="-0.84796"/>
<atom elementType="C" id="a40" x3="-4.72103" y3="1.23024" z3="-0.32009"/>
<atom elementType="C" id="a41" x3="-5.90428" y3="1.98111" z3="-0.21026"/>
<atom elementType="H" id="a42" x3="-5.86532" y3="3.0607" z3="-0.37507"/>
<atom elementType="C" id="a43" x3="-7.11459" y3="1.36115" z3="0.1009"/>
<atom elementType="H" id="a44" x3="-8.02528" y3="1.95879" z3="0.18322"/>
<atom elementType="C" id="a45" x3="-7.17038" y3="-0.01805" z3="0.30396"/>
<atom elementType="H" id="a46" x3="-8.1215" y3="-0.49943" z3="0.54433"/>
<atom elementType="C" id="a47" x3="-6.01274" y3="-0.80938" z3="0.20149"/>
<atom elementType="C" id="a48" x3="-6.04164" y3="-2.23317" z3="0.3965"/>
<atom elementType="H" id="a49" x3="-6.99846" y3="-2.70573" z3="0.63192"/>
<atom elementType="C" id="a50" x3="-4.90859" y3="-2.9829" z3="0.28742"/>
<atom elementType="H" id="a51" x3="-4.94375" y3="-4.06548" z3="0.43207"/>
<atom elementType="C" id="a52" x3="-3.64088" y3="-2.3784" z3="-0.01829"/>
<atom elementType="C" id="a53" x3="-2.46541" y3="-3.13629" z3="-0.1474"/>
<atom elementType="H" id="a54" x3="-2.51455" y3="-4.22189" z3="-0.0339"/>
<atom elementType="C" id="a55" x3="-1.25066" y3="-2.51666" z3="-0.41992"/>
<atom elementType="H" id="a56" x3="-0.35273" y3="-3.12881" z3="-0.53226"/>
<atom elementType="C" id="a57" x3="-3.57241" y3="-0.96372" z3="-0.21159"/>
<atom elementType="C" id="a58" x3="-4.76543" y3="-0.18227" z3="-0.10982"/>
</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:2.8994,.5465,-.0458;3.513,.7435,2.339;2.8547,.5969,-2.472;3.3653,-1.4896,-.0465;1.0189,-.208,.4534;1.8727,2.3531,.0668;4.3818,-2.1145,-.6623;5.1054,-1.468,-1.1617;4.5015,-3.5037,-.6786;5.35,-3.9649,-1.1863;3.5239,-4.2738,-.0508;3.5853,-5.364,-.0506;2.453,-3.6235,.5716;1.6601,-4.1886,1.0651;2.4031,-2.2334,.5662;1.3182,-1.439,1.2518;.4148,-2.0409,1.4231;1.715,-1.0926,2.2164;.377,.8644,1.2766;.8519,.8221,2.267;-.704,.6955,1.3859;.6707,2.2264,.6908;-.202,3.3042,.8103;-1.1643,3.1629,1.3043;.1665,4.5461,.2848;-.5017,5.4051,.3747;1.3953,4.6622,-.3644;1.7216,5.6073,-.8008;2.2167,3.5404,-.4594;3.178,3.5712,-.9752;-1.1408,-1.1251,-.5691;.2261,-.5302,-.7997;.1974,.3926,-1.3862;.8506,-1.2233,-1.3745;-2.3176,-.3351,-.5067;-2.3198,1.0852,-.7466;-1.3906,1.5804,-1.0214;-3.4594,1.8282,-.6542;-3.4266,2.9034,-.848;-4.721,1.2302,-.3201;-5.9043,1.9811,-.2103;-5.8653,3.0607,-.3751;-7.1146,1.3612,.1009;-8.0253,1.9588,.1832;-7.1704,-.0181,.304;-8.1215,-.4994,.5443;-6.0127,-.8094,.2015;-6.0416,-2.2332,.3965;-6.9985,-2.7057,.6319;-4.9086,-2.9829,.2874;-4.9437,-4.0655,.4321;-3.6409,-2.3784,-.0183;-2.4654,-3.1363,-.1474;-2.5145,-4.2219,-.0339;-1.2507,-2.5167,-.4199;-.3527,-3.1288,-.5323;-3.5724,-.9637,-.2116;-4.7654,-.1823,-.1098;</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/1505680.1.llarga3d.q/Gau-18044.inp" -scrdir="/sgetmp/1505680.1.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/Int1_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">Ru2a-dmso</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="-2.899415" y3="0.546483" z3="0.045831">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Cl" id="a2" x3="-3.512962" y3="0.7435" z3="-2.339023">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Cl" id="a3" x3="-2.854694" y3="0.596901" z3="2.471947">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a4" x3="-3.365328" y3="-1.489607" z3="0.046471">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a5" x3="-1.018884" y3="-0.207968" z3="-0.453414">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a6" x3="-1.872725" y3="2.353094" z3="-0.066837">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a7" x3="-4.381827" y3="-2.114554" z3="0.662294">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a8" x3="-5.105399" y3="-1.46799" z3="1.161699">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a9" x3="-4.501536" y3="-3.503736" z3="0.678605">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="-5.349961" y3="-3.964888" z3="1.186288">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="-3.523871" y3="-4.273833" z3="0.050808">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a12" x3="-3.585259" y3="-5.364034" z3="0.050564">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="-2.452983" y3="-3.623529" z3="-0.571617">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a14" x3="-1.660067" y3="-4.188648" z3="-1.065119">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="-2.403063" y3="-2.233347" z3="-0.566174">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="-1.318159" y3="-1.439011" z3="-1.251758">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="-0.414846" y3="-2.0409" z3="-1.423059">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="-1.715021" y3="-1.092585" z3="-2.216417">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="-0.377038" y3="0.86443" z3="-1.276555">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="-0.851901" y3="0.822133" z3="-2.266953">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="0.704005" y3="0.695513" z3="-1.385845">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a22" x3="-0.670679" y3="2.226431" z3="-0.690796">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a23" x3="0.201996" y3="3.304237" z3="-0.810315">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a24" x3="1.164353" y3="3.162954" z3="-1.304293">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a25" x3="-0.166474" y3="4.546094" z3="-0.284757">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a26" x3="0.50167" y3="5.405124" z3="-0.374717">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a27" x3="-1.395245" y3="4.662201" z3="0.364452">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a28" x3="-1.72162" y3="5.607322" z3="0.800848">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="-2.216669" y3="3.54045" z3="0.459435">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-3.17796" y3="3.571209" z3="0.975157">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a31" x3="1.1408" y3="-1.125093" z3="0.569119">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a32" x3="-0.226099" y3="-0.530202" z3="0.79969">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a33" x3="-0.197398" y3="0.392547" z3="1.386157">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="-0.850557" y3="-1.223297" z3="1.374491">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="2.317578" y3="-0.335114" z3="0.506688">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a36" x3="2.319811" y3="1.085239" z3="0.746573">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="1.390647" y3="1.580374" z3="1.021363">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="3.459436" y3="1.828166" z3="0.654246">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="3.42657" y3="2.903404" z3="0.847957">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a40" x3="4.721033" y3="1.230238" z3="0.320092">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a41" x3="5.904277" y3="1.981107" z3="0.210264">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="5.865321" y3="3.060696" z3="0.375073">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a43" x3="7.114587" y3="1.361154" z3="-0.100897">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="8.02528" y3="1.958789" z3="-0.183223">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a45" x3="7.170383" y3="-0.018045" z3="-0.303958">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="8.121503" y3="-0.499431" z3="-0.544329">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a47" x3="6.012739" y3="-0.809383" z3="-0.201486">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a48" x3="6.041644" y3="-2.233174" z3="-0.396503">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="6.998464" y3="-2.705725" z3="-0.631924">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a50" x3="4.90859" y3="-2.982901" z3="-0.287415">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a51" x3="4.943745" y3="-4.065476" z3="-0.43207">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a52" x3="3.640876" y3="-2.378402" z3="0.018289">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a53" x3="2.465408" y3="-3.136288" z3="0.147395">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a54" x3="2.514551" y3="-4.221893" z3="0.033899">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a55" x3="1.250663" y3="-2.516661" z3="0.419923">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
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</property>
</atom>
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C29H23Cl2N3Ru"/>
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</property>
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</formula>
</molecule>
</module>
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</module>
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<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l50X">
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</module>
</module>
</module>
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<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT53600S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-02-11T23:56:08.000</scalar>
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<module cmlx:templateRef="l601.state">
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</module>
</module>
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<property>
<module cmlx:templateRef="l601.mullik">
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<list cmlx:templateRef="row">
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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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</list>
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</module>
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</list>
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