<?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-A1</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">YUMCAO</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">Title Card Required</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">5-Jun-2026</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">85</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">85</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">192</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">192</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">914</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">RB3LYP</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=gdiis</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">b3lyp</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">def2svp</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">em=gd3bj</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="1" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="Ru" id="a1" x3="0.79479" y3="0.29427" z3="0.16609"/>
<atom elementType="N" id="a2" x3="0.36022" y3="-1.69416" z3="0.01088"/>
<atom elementType="C" id="a3" x3="-0.11315" y3="-2.17079" z3="-1.15837"/>
<atom elementType="C" id="a4" x3="0.65692" y3="-2.51916" z3="1.0346"/>
<atom elementType="C" id="a5" x3="-0.32546" y3="-3.53813" z3="-1.34313"/>
<atom elementType="C" id="a6" x3="0.4831" y3="-3.89862" z3="0.92221"/>
<atom elementType="C" id="a7" x3="-0.01809" y3="-4.40299" z3="-0.28428"/>
<atom elementType="H" id="a8" x3="-0.71307" y3="-3.90772" z3="-2.29264"/>
<atom elementType="H" id="a9" x3="0.7309" y3="-4.55088" z3="1.7592"/>
<atom elementType="H" id="a10" x3="-0.16446" y3="-5.4777" z3="-0.40349"/>
<atom elementType="N" id="a11" x3="1.29197" y3="-0.45356" z3="2.05353"/>
<atom elementType="C" id="a12" x3="1.16549" y3="-1.74358" z3="2.16546"/>
<atom elementType="O" id="a13" x3="1.51047" y3="-2.29847" z3="3.31866"/>
<atom elementType="N" id="a14" x3="0.01947" y3="0.13986" z3="-1.75211"/>
<atom elementType="C" id="a15" x3="-0.30164" y3="-1.07072" z3="-2.10686"/>
<atom elementType="O" id="a16" x3="-0.77253" y3="-1.24615" z3="-3.33196"/>
<atom elementType="C" id="a17" x3="2.04318" y3="4.40625" z3="0.22198"/>
<atom elementType="C" id="a18" x3="-0.26374" y3="3.81704" z3="0.77624"/>
<atom elementType="C" id="a19" x3="3.1587" y3="3.69527" z3="-0.15528"/>
<atom elementType="C" id="a20" x3="1.72489" y3="5.77889" z3="0.43832"/>
<atom elementType="C" id="a21" x3="-0.56685" y3="5.12535" z3="0.97752"/>
<atom elementType="H" id="a22" x3="4.15507" y3="4.04434" z3="-0.40319"/>
<atom elementType="C" id="a23" x3="0.45565" y3="6.12489" z3="0.80902"/>
<atom elementType="H" id="a24" x3="2.50488" y3="6.52845" z3="0.30016"/>
<atom elementType="H" id="a25" x3="-1.58154" y3="5.40361" z3="1.25925"/>
<atom elementType="H" id="a26" x3="0.19585" y3="7.17084" z3="0.97784"/>
<atom elementType="N" id="a27" x3="1.01457" y3="3.43527" z3="0.4177"/>
<atom elementType="N" id="a28" x3="2.78686" y3="2.36073" z3="-0.17338"/>
<atom elementType="C" id="a29" x3="1.47591" y3="2.16892" z3="0.18185"/>
<atom elementType="C" id="a30" x3="2.67672" y3="0.01408" z3="-0.44459"/>
<atom elementType="C" id="a31" x3="3.29389" y3="-1.19353" z3="-0.78464"/>
<atom elementType="C" id="a32" x3="3.48534" y3="1.18345" z3="-0.52105"/>
<atom elementType="C" id="a33" x3="4.63741" y3="-1.20902" z3="-1.17014"/>
<atom elementType="H" id="a34" x3="2.7684" y3="-2.14576" z3="-0.76426"/>
<atom elementType="C" id="a35" x3="4.82548" y3="1.16329" z3="-0.90701"/>
<atom elementType="C" id="a36" x3="5.41824" y3="-0.05639" z3="-1.23874"/>
<atom elementType="H" id="a37" x3="5.41163" y3="2.08286" z3="-0.95325"/>
<atom elementType="H" id="a38" x3="6.46019" y3="-0.12706" z3="-1.54598"/>
<atom elementType="N" id="a39" x3="5.25063" y3="-2.50841" z3="-1.51713"/>
<atom elementType="O" id="a40" x3="4.54324" y3="-3.5022" z3="-1.4415"/>
<atom elementType="O" id="a41" x3="6.42125" y3="-2.50756" z3="-1.85514"/>
<atom elementType="Cl" id="a42" x3="-1.41984" y3="2.52715" z3="0.92891"/>
<atom elementType="C" id="a43" x3="-0.67743" y3="0.04984" z3="-4.00557"/>
<atom elementType="H" id="a44" x3="0.08464" y3="-0.04982" z3="-4.79154"/>
<atom elementType="H" id="a45" x3="-1.65636" y3="0.27141" z3="-4.44142"/>
<atom elementType="C" id="a46" x3="-0.28615" y3="1.03028" z3="-2.87901"/>
<atom elementType="H" id="a47" x3="-1.12826" y3="1.68109" z3="-2.60143"/>
<atom elementType="H" id="a48" x3="0.59249" y3="1.64553" z3="-3.12026"/>
<atom elementType="C" id="a49" x3="1.93784" y3="-1.2179" z3="4.19849"/>
<atom elementType="H" id="a50" x3="1.26855" y3="-1.21799" z3="5.06973"/>
<atom elementType="H" id="a51" x3="2.96338" y3="-1.43903" z3="4.52423"/>
<atom elementType="C" id="a52" x3="1.81783" y3="0.0563" z3="3.32294"/>
<atom elementType="H" id="a53" x3="2.78377" y3="0.55536" z3="3.14864"/>
<atom elementType="H" id="a54" x3="1.12205" y3="0.80006" z3="3.74162"/>
<atom elementType="C" id="a55" x3="-2.89699" y3="-1.08403" z3="0.13264"/>
<atom elementType="C" id="a56" x3="-2.56558" y3="-1.62711" z3="1.45399"/>
<atom elementType="C" id="a57" x3="-2.68518" y3="-2.99782" z3="1.75512"/>
<atom elementType="C" id="a58" x3="-2.09008" y3="-0.76428" z3="2.45777"/>
<atom elementType="C" id="a59" x3="-2.31803" y3="-3.48699" z3="3.00648"/>
<atom elementType="H" id="a60" x3="-3.05994" y3="-3.69105" z3="0.99775"/>
<atom elementType="C" id="a61" x3="-1.7295" y3="-1.25762" z3="3.71278"/>
<atom elementType="H" id="a62" x3="-2.00431" y3="0.30382" z3="2.25504"/>
<atom elementType="C" id="a63" x3="-1.82972" y3="-2.62189" z3="3.9928"/>
<atom elementType="H" id="a64" x3="-2.41548" y3="-4.55462" z3="3.21723"/>
<atom elementType="H" id="a65" x3="-1.3745" y3="-0.56429" z3="4.47981"/>
<atom elementType="H" id="a66" x3="-1.54518" y3="-3.00946" z3="4.97269"/>
<atom elementType="C" id="a67" x3="-3.33296" y3="-1.82345" z3="-0.87862"/>
<atom elementType="O" id="a68" x3="-3.70188" y3="-2.5077" z3="-1.74384"/>
<atom elementType="H" id="a69" x3="-2.74396" y3="-0.03093" z3="-0.09689"/>
<atom elementType="C" id="a70" x3="-4.6137" y3="0.93041" z3="-2.20033"/>
<atom elementType="C" id="a71" x3="-4.52781" y3="2.14656" z3="-1.31421"/>
<atom elementType="C" id="a72" x3="-6.0086" y3="0.36236" z3="-2.30615"/>
<atom elementType="C" id="a73" x3="-5.27724" y3="1.9120" z3="0.01034"/>
<atom elementType="H" id="a74" x3="-5.01657" y3="2.98549" z3="-1.83978"/>
<atom elementType="H" id="a75" x3="-3.47676" y3="2.41731" z3="-1.13923"/>
<atom elementType="C" id="a76" x3="-6.63837" y3="0.24035" z3="-0.90507"/>
<atom elementType="H" id="a77" x3="-6.62662" y3="1.05485" z3="-2.90181"/>
<atom elementType="H" id="a78" x3="-5.9977" y3="-0.61379" z3="-2.81786"/>
<atom elementType="H" id="a79" x3="-5.3465" y3="2.84793" z3="0.5840"/>
<atom elementType="H" id="a80" x3="-4.72493" y3="1.17601" z3="0.62873"/>
<atom elementType="H" id="a81" x3="-7.69585" y3="-0.04783" z3="-0.98211"/>
<atom elementType="H" id="a82" x3="-6.10975" y3="-0.54605" z3="-0.32909"/>
<atom elementType="O" id="a83" x3="-6.59286" y3="1.46773" z3="-0.21621"/>
<atom elementType="N" id="a84" x3="-3.56194" y3="0.44518" z3="-2.74787"/>
<atom elementType="H" id="a85" x3="-3.80604" y3="-0.37688" z3="-3.31238"/>
</atomArray>
<bondArray/>
<formula concise="C37H33ClN7O6Ru"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">774.9622000000006</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/37C.Cl.7N.6O.Ru.33H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;6;7;12;15;17;18;19;20;21;23;29;30;31;32;33;35;36;43;46;49;52;55;56;57;58;59;61;63;67;70;71;72;73;76;42;2;11;14;27;28;39;84;13;16;40;41;68;83;1;8;9;10;22;24;25;26;34;37;38;44;45;47;48;50;51;53;54;60;62;64;65;66;69;74;75;77;78;79;80;81;82;85/rA:85nRuN0C0C0C0C0C0H0H0H0N0C0O0N0C0O0C0C0C0C0C0H0C0H0H0H0N0N0C0C0C0C0C0H0C0C0H0H0N0O0O0Cl0C0H0H0C0H0H0C0H0H0C0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0O0H0C0C0C0C0H0H0C0H0H0H0H0H0H0O0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7948,.2943,.1661;.3602,-1.6942,.0109;-.1132,-2.1708,-1.1584;.6569,-2.5192,1.0346;-.3255,-3.5381,-1.3431;.4831,-3.8986,.9222;-.0181,-4.403,-.2843;-.7131,-3.9077,-2.2926;.7309,-4.5509,1.7592;-.1645,-5.4777,-.4035;1.292,-.4536,2.0535;1.1655,-1.7436,2.1655;1.5105,-2.2985,3.3187;.0195,.1399,-1.7521;-.3016,-1.0707,-2.1069;-.7725,-1.2462,-3.332;2.0432,4.4062,.222;-.2637,3.817,.7762;3.1587,3.6953,-.1553;1.7249,5.7789,.4383;-.5668,5.1254,.9775;4.1551,4.0443,-.4032;.4556,6.1249,.809;2.5049,6.5285,.3002;-1.5815,5.4036,1.2592;.1958,7.1708,.9778;1.0146,3.4353,.4177;2.7869,2.3607,-.1734;1.4759,2.1689,.1819;2.6767,.0141,-.4446;3.2939,-1.1935,-.7846;3.4853,1.1834,-.5211;4.6374,-1.209,-1.1701;2.7684,-2.1458,-.7643;4.8255,1.1633,-.907;5.4182,-.0564,-1.2387;5.4116,2.0829,-.9533;6.4602,-.1271,-1.546;5.2506,-2.5084,-1.5171;4.5432,-3.5022,-1.4415;6.4212,-2.5076,-1.8551;-1.4198,2.5271,.9289;-.6774,.0498,-4.0056;.0846,-.0498,-4.7915;-1.6564,.2714,-4.4414;-.2862,1.0303,-2.879;-1.1283,1.6811,-2.6014;.5925,1.6455,-3.1203;1.9378,-1.2179,4.1985;1.2686,-1.218,5.0697;2.9634,-1.439,4.5242;1.8178,.0563,3.3229;2.7838,.5554,3.1486;1.122,.8001,3.7416;-2.897,-1.084,.1326;-2.5656,-1.6271,1.454;-2.6852,-2.9978,1.7551;-2.0901,-.7643,2.4578;-2.318,-3.487,3.0065;-3.0599,-3.6911,.9978;-1.7295,-1.2576,3.7128;-2.0043,.3038,2.255;-1.8297,-2.6219,3.9928;-2.4155,-4.5546,3.2172;-1.3745,-.5643,4.4798;-1.5452,-3.0095,4.9727;-3.333,-1.8235,-.8786;-3.7019,-2.5077,-1.7438;-2.744,-.0309,-.0969;-4.6137,.9304,-2.2003;-4.5278,2.1466,-1.3142;-6.0086,.3624,-2.3062;-5.2772,1.912,.0103;-5.0166,2.9855,-1.8398;-3.4768,2.4173,-1.1392;-6.6384,.2404,-.9051;-6.6266,1.0549,-2.9018;-5.9977,-.6138,-2.8179;-5.3465,2.8479,.584;-4.7249,1.176,.6287;-7.6959,-.0478,-.9821;-6.1098,-.5461,-.3291;-6.5929,1.4677,-.2162;-3.5619,.4452,-2.7479;-3.806,-.3769,-3.3124;</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=ts2_irc_frag.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=64GB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=32</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=gdiis freq b3lyp def2svp em=gd3bj</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=3,38=1/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</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//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=3/3(2)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3</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=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=3/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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">Title Card Required</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101"/>
<scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H80        and H69        Dist= 4.59D+00.</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H62        and Cl42       Dist= 5.02D+00.</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms N84        and H45        Dist= 4.83D+00.</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H85        and H45        Dist= 4.75D+00.</scalar>
<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="97">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 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="97">1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 23 27 28 28 30 30 31 31 32 33 33 35 35 36 39 39 42 43 43 43 45 45 46 46 49 49 49 52 52 55 55 55 56 56 57 57 58 58 59 59 61 61 63 67 69 70 70 70 71 71 71 72 72 72 73 73 73 76 76 76 84</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="97">2 11 14 29 30 3 4 5 15 6 12 7 8 7 9 10 12 52 13 49 15 46 16 43 19 20 27 21 27 42 22 28 23 24 23 25 26 29 29 32 31 32 33 34 35 36 39 36 37 38 40 41 62 44 45 46 84 85 47 48 50 51 52 53 54 56 67 69 57 58 59 60 61 62 63 64 63 65 66 68 80 71 72 84 73 74 75 76 77 78 79 80 83 81 82 83 85</array>
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<array dataType="xsd:string" dictRef="g:symbol" size="274">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 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274</array>
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<array dataType="xsd:integer" dictRef="g:atom3" size="274">2 2 2 2 2 2 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 29 29 29 29 29 29 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 15 15 15 15 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 12 12 12 12 52 52 52 52 52 52 13 13 49 49 49 15 15 15 15 46 46 46 46 46 46 16 16 43 43 43 19 19 19 19 20 20 20 20 27 27 27 27 21 21 21 21 27 27 27 27 42 42 28 28 28 28 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 32 32 32 32 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36 36 39 39 39 39 36 36 36 36 62 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 84 52 52 52 52 52 52 52 52 52 56 56 56 56 69 69 57 57 57 57 58 58 58 58 59 59 59 59 61 61 61 61 62 62 63 63 63 63 63 63 63 63 80 71 71 71 71 71 71 72 72 72 72 72 72 84 84 84 84 73 73 73 73 73 73 73 73 73 76 76 76 76 76 76 76 76 76 80 80 80 83 83 83 83 83 83</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="274">3 4 3 4 3 4 12 52 12 52 12 52 12 52 15 46 15 46 15 46 15 46 27 28 27 28 27 28 31 32 31 32 31 32 31 32 5 15 5 15 6 12 6 12 7 8 7 8 14 16 14 16 7 9 7 9 11 13 11 13 6 10 6 10 5 10 5 10 4 13 4 13 49 53 54 49 53 54 49 49 50 51 52 3 16 3 16 43 47 48 43 47 48 43 43 44 45 46 22 28 22 28 23 24 23 24 18 29 18 29 23 25 23 25 17 29 17 29 62 62 29 32 29 32 21 26 21 26 20 26 20 26 1 28 1 28 1 27 1 27 30 35 30 35 33 34 33 34 28 35 28 35 36 39 36 39 36 37 36 37 35 38 35 38 40 41 40 41 33 38 33 38 58 84 85 84 85 84 85 14 47 48 14 47 48 14 47 48 70 11 53 54 11 53 54 11 53 54 57 58 57 58 80 80 59 60 59 60 61 62 61 62 63 64 63 64 63 65 63 65 42 42 61 66 61 66 59 66 59 66 73 73 74 75 73 74 75 76 77 78 76 77 78 45 85 45 85 79 80 83 79 80 83 79 80 83 81 82 83 81 82 83 81 82 83 69 69 69 76 76 76 73 73 73</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="274">-179.315 -4.8986 3.1777 177.594 -89.7594 84.657 3.7472 -179.8352 9.2554 -174.327 -167.4967 8.9209 -88.6238 87.7939 -1.9845 178.1414 -7.4837 172.6422 169.3017 -10.5725 89.6385 -90.2356 -96.1795 86.2484 85.2857 -92.2864 176.5114 -1.0607 -1.0405 179.9939 75.7014 -103.2642 -78.3009 102.7335 -179.7009 1.3335 174.9828 -3.5656 0.6736 -177.8749 -174.3706 4.9 -0.0858 179.1848 -0.7235 179.7125 177.5187 -2.0452 1.7646 -179.1534 -176.6318 2.4502 -0.4175 179.8244 -179.5339 0.7079 -1.4288 178.5929 177.7671 -2.2112 0.2097 -179.395 179.7658 0.1611 0.3423 179.9468 -179.9039 -0.2994 -2.4539 177.5255 -179.9369 0.0425 -177.7084 -56.7629 61.6191 -1.1406 119.8048 -121.8131 -178.854 1.1673 119.1187 -123.0316 -1.7455 0.745 -178.3869 -179.3435 1.5246 172.9572 -68.5241 51.653 -6.9226 111.5962 -128.2268 -174.0695 5.0278 111.9968 -128.8732 -8.8177 -0.1585 179.9095 179.8019 -0.1301 179.2827 -0.5625 -0.6741 179.4808 -178.4563 0.4794 1.5125 -179.5518 0.2773 179.9703 -179.1306 0.5623 -1.3208 179.934 178.1321 -0.6131 -118.8569 61.7075 -0.2573 177.6604 179.8053 -2.2769 -0.3342 -179.9631 179.5065 -0.1224 0.5614 -179.803 -179.127 0.5086 -178.3875 -0.6121 0.4576 178.233 178.9016 0.5371 0.5976 -177.7668 -177.3623 2.3008 0.5229 -179.814 -178.7702 1.2491 0.19 -179.7907 -1.4088 178.9263 179.5057 -0.1592 -0.1045 179.8162 179.8772 -0.2022 -179.5969 0.3511 0.0321 179.9801 -0.0288 -179.9754 -179.949 0.1044 -0.2652 179.7968 179.6587 -0.2793 0.0637 -179.991 -179.885 0.0603 -100.6972 60.9654 35.7797 177.7527 152.5671 -53.3483 -78.5339 9.3971 -107.3446 128.3133 -106.8043 136.454 12.1118 125.9085 9.1667 -115.1754 136.5604 1.7279 -116.7411 120.2156 -114.9272 126.6039 3.5606 118.7758 0.3068 -122.7365 0.0767 179.0108 -176.4865 2.4475 -85.9733 97.1848 177.7705 -1.5743 -1.1763 179.4789 -178.1222 2.0512 0.8547 -178.9719 0.3827 -179.7628 179.7309 -0.4145 0.2653 -179.2456 -179.9079 0.5812 -43.9837 136.1875 0.7531 179.8726 -179.1009 0.0187 -1.0743 179.8087 178.4328 -0.6842 -131.3193 46.7487 -71.3696 170.6487 -131.0776 110.8041 -7.1776 -47.3398 70.9311 -170.3978 130.3528 -111.3763 7.2948 -78.3036 179.9419 104.1581 2.4035 -171.1833 70.0932 -52.3054 -53.1291 -171.8527 65.7487 65.5912 -53.1324 -175.531 172.6578 -68.4873 53.8207 54.1067 172.9615 -64.7305 -64.2638 54.591 176.899 -5.2316 -125.5996 117.8434 61.333 -177.7879 -60.7993 -62.2943 176.8439 59.4832</array>
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</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">970</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">914</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1583</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">970</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">8101.7723292286</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">85</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">T</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 134 out of a maximum of 510</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="249">0.00000 0.00001 0.00040 0.00089 0.00105 0.00119 0.00156 0.00213 0.00307 0.00382 0.00521 0.00559 0.00648 0.00662 0.00728 0.00772 0.00821 0.00883 0.01019 0.01109 0.01141 0.01177 0.01375 0.01467 0.01544 0.01584 0.01653 0.01698 0.01728 0.01776 0.01797 0.01817 0.01849 0.01871 0.01913 0.01956 0.01990 0.02012 0.02048 0.02060 0.02071 0.02080 0.02097 0.02101 0.02104 0.02112 0.02121 0.02125 0.02132 0.02138 0.02144 0.02148 0.02153 0.02157 0.02162 0.02175 0.02199 0.02285 0.02308 0.02338 0.02520 0.02681 0.02875 0.03179 0.03532 0.03750 0.03843 0.04009 0.04177 0.04278 0.04383 0.04565 0.04779 0.04900 0.05003 0.05209 0.05295 0.05398 0.05526 0.05627 0.05684 0.05725 0.06127 0.06296 0.06818 0.07619 0.08127 0.08316 0.08456 0.08605 0.08716 0.08925 0.09012 0.09056 0.09146 0.09501 0.09895 0.10268 0.11183 0.11213 0.11390 0.11590 0.11745 0.12206 0.12534 0.13041 0.13528 0.14641 0.14934 0.15796 0.15850 0.15932 0.15985 0.15990 0.15994 0.15999 0.16000 0.16001 0.16002 0.16007 0.16017 0.16050 0.16075 0.16388 0.16462 0.16974 0.17341 0.18051 0.18697 0.19662 0.20035 0.20750 0.21120 0.21633 0.21809 0.22030 0.22156 0.22348 0.22458 0.22732 0.22927 0.23284 0.23455 0.23496 0.23598 0.23809 0.24092 0.24385 0.24521 0.24552 0.24809 0.24933 0.25001 0.25049 0.25419 0.25640 0.25892 0.26259 0.26502 0.27266 0.27597 0.29268 0.30682 0.31201 0.31281 0.31565 0.32321 0.32751 0.33288 0.33392 0.33517 0.33551 0.33569 0.33700 0.33726 0.33747 0.33782 0.33818 0.33841 0.33895 0.33970 0.34050 0.34185 0.34449 0.34478 0.34491 0.34524 0.34620 0.34646 0.34652 0.34681 0.34713 0.34749 0.34797 0.34836 0.34854 0.34912 0.34946 0.35007 0.35101 0.35151 0.35374 0.35449 0.35548 0.36320 0.36501 0.37495 0.39146 0.39698 0.40082 0.40373 0.40897 0.41250 0.41456 0.41977 0.41998 0.42219 0.42509 0.42800 0.42991 0.44370 0.44558 0.45277 0.45511 0.45607 0.45767 0.46124 0.46217 0.46421 0.46526 0.46671 0.46960 0.47957 0.48642 0.50157 0.50985 0.51119 0.52145 0.53790 0.56141 0.57571 0.60156 0.61293 0.67812 0.79912 0.94425 0.96085 1.26758 3.46939</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">0.00030386 0.00000015</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000020 0.00000019</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="545">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 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 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 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274</array>
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</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">0.000012 0.000002 0.001521 0.000304</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 YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-3.088669e-08</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="97">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 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="97">1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 23 27 28 28 30 30 31 31 32 33 33 35 35 36 39 39 42 43 43 43 45 45 46 46 49 49 49 52 52 55 55 55 56 56 57 57 58 58 59 59 61 61 63 67 69 70 70 70 71 71 71 72 72 72 73 73 73 76 76 76 84</array>
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<module cmlx:templateRef="l601.state">
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<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
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<bondArray/>
<formula concise="C37H33ClN7O6Ru"/>
<property dictRef="cml:molmass">
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<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
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<bondArray/>
<formula concise="C37H33ClN7O6Ru"/>
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<module cmlx:templateRef="l202.orient">
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<bondArray/>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001403 0.000064460 0.000024118</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000042717 -0.000040223 -0.000000972</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.000112961 0.000045500 -0.000238257</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000310400 0.000061506 -0.000040334</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000140682 0.000101025 0.000170747</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000175617 -0.000158990 0.000030847</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000178960 -0.000123419 -0.000075374</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000328125 -0.000741537 -0.000624193</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000039772 -0.000216045 0.000232105</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012151 0.000348113 -0.000056979</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020870 -0.000039717 -0.000013682</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017557 0.000148390 -0.000054718</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000027947 -0.000052171 -0.000081841</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000038019 -0.000014458 0.000106251</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000593491 0.000581291 0.001533903</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000291556 -0.000312041 -0.000611269</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000058505 0.000615692 -0.000240958</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002380125 -0.001275105 -0.000715798</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000012336 0.000067882 -0.000026135</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000189801 -0.000824249 -0.000689340</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013265 0.000509491 0.000141444</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017067 0.000089018 0.000047124</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000065874 0.000038394 -0.000004337</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000214248 -0.000172159 -0.000105909</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000305223 0.000498453 -0.000206995</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005600 0.000374596 0.000459273</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000014296 -0.000245402 -0.000228414</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000068718 -0.000173100 0.000039093</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023289 -0.000059891 -0.000057932</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000056821 -0.000016665 0.000045819</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000026236 0.000429535 0.000088803</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001934936 0.001578176 0.001018861</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000221283 -0.000449948 -0.000058859</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.002380125</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000308025</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2817.72121823</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT745437.500S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Fri Jun  5 12:40:30 2026</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="85">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="85">Ru N C C C C C H H H N C O N C O C C C C C H C H H H N N C C C C C H C C H H N O O Cl C H H C H H C H H C H H C C C C C H C H C H H H C O H C C C C H H C H H H H H H O N H</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
</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="85">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="85">Ru N C C C C C H H H N C O N C O C C C C C H C H H H N N C C C C C H C C H H N O O Cl C H H C H H C H H C H H C C C C C H C H C H H H C O H C C C C H H C H H H H H H O N H</array>
<array dataType="xsd:double" dictRef="x:charge" size="85">0.129168 -0.225206 0.101423 0.117553 -0.001878 0.030657 0.075096 0.025301 0.020570 0.028095 -0.321211 0.252877 -0.279831 -0.315448 0.241427 -0.278563 0.139001 0.097282 0.019309 0.023976 0.020847 0.028873 0.041709 0.015889 0.020146 0.026220 -0.159480 -0.140157 0.132996 0.050989 -0.141957 0.187580 0.216907 0.006727 -0.053843 -0.042850 -0.017335 0.015969 0.228876 -0.241797 -0.225708 -0.028741 0.203827 0.054249 0.046364 0.134332 0.047375 0.060987 0.197102 0.054015 0.060652 0.118403 0.065184 0.051476 -0.173229 0.127534 -0.045001 -0.043677 0.039852 -0.013313 0.022401 -0.032056 0.003554 -0.004094 -0.015333 -0.002449 0.162250 -0.048591 0.041646 -0.282368 0.044317 0.103240 0.240346 0.031060 0.026408 0.213748 0.037472 0.010409 0.021943 -0.020897 0.032589 -0.004495 -0.375875 -0.119431 0.106618</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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">-5.6572 0.0238 3.8695</array>
<scalar dataType="xsd:double" dictRef="x:dipole">6.8540</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-281.1100 -269.4002 -267.0878</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-31.8628 22.1115 16.0685</array>
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</property>
<property dictRef="cc:virtualorbs">
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<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:occupiedorbs">
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</property>
<property dictRef="cc:occupiedorbs">
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</property>
</propertyList>
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</module>
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<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
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<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-A1</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">YUMCAO</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">Title Card Required</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
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<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RB3LYP</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">RB3LYP/def2SVP</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Freq</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
<formula convention="iupac:inchi" inline="InChI=1/37C.Cl.7N.6O.Ru.33H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3;4;5;6;7;12;15;17;18;19;20;21;23;29;30;31;32;33;35;36;43;46;49;52;55;56;57;58;59;61;63;67;70;71;72;73;76;42;2;11;14;27;28;39;84;13;16;40;41;68;83;1;8;9;10;22;24;25;26;34;37;38;44;45;47;48;50;51;53;54;60;62;64;65;66;69;74;75;77;78;79;80;81;82;85/rA:85nRuN0C0C0C0C0C0H0H0H0N0C0O0N0C0O0C0C0C0C0C0H0C0H0H0H0N0N0C0C0C0C0C0H0C0C0H0H0N0O0O0Cl0C0H0H0C0H0H0C0H0H0C0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0O0H0C0C0C0C0H0H0C0H0H0H0H0H0H0O0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4802,.3582,.2575;1.8819,-1.0279,-.2706;1.9442,-1.4477,-1.5495;2.7957,-1.4207,.6389;2.9533,-2.3137,-1.9744;3.8382,-2.2797,.289;3.909,-2.7246,-1.0366;2.9902,-2.6409,-3.0138;4.5687,-2.5853,1.0374;4.7148,-3.394,-1.3416;1.5199,.0403,2.0328;2.5139,-.7937,1.9295;3.2333,-1.0301,3.0172;.042,-.0139,-1.7488;.868,-.8347,-2.329;.7011,-1.0643,-3.6223;-2.1416,3.599,1.3606;-2.7437,1.3121,1.964;-1.0686,4.187,.7349;-3.3442,4.0602,1.9707;-3.8786,1.7558,2.5642;-.8659,5.2343,.5399;-4.1902,3.1602,2.5553;-3.559,5.1294,1.9662;-4.54,1.0394,3.0492;-5.1116,3.4959,3.0332;-1.8768,2.1947,1.3461;-.2156,3.1604,.3692;-.689,1.9188,.7175;1.6396,1.8729,-.3299;2.9244,1.8029,-.8784;1.0683,3.1708,-.2182;3.5744,2.97,-1.2891;3.4566,.8627,-1.0054;1.72,4.3332,-.6309;2.9996,4.2353,-1.1795;1.2464,5.3112,-.5289;3.5518,5.1107,-1.5169;4.9299,2.8504,-1.8666;5.4063,1.7285,-1.9555;5.4858,3.8762,-2.218;-2.2808,-.3587,1.9321;-.536,-.3866,-4.0024;-.3452,.1637,-4.9316;-1.2925,-1.1661,-4.1677;-.8675,.4975,-2.7805;-1.906,.3705,-2.4561;-.6603,1.5682,-2.9414;2.6475,-.2409,4.0941;2.3319,-.9388,4.8813;3.4311,.421,4.4863;1.4706,.5105,3.4204;1.5857,1.6048,3.4445;.4929,.2621,3.861;-.8897,-3.003,-.153;.121,-3.5397,.7647;1.0995,-4.4624,.3454;.14,-3.1193,2.1082;2.066,-4.9317,1.2324;1.1026,-4.8194,-.6878;1.1094,-3.5929,2.9931;-.615,-2.4169,2.4635;2.0836,-4.4966,2.5618;2.8126,-5.6485,.8826;1.0968,-3.2598,4.0339;2.8398,-4.8681,3.2559;-.9243,-3.2718,-1.4513;-.9111,-3.5182,-2.5883;-1.6806,-2.3316,.1834;-4.3862,-1.0057,-1.9041;-4.3622,.3024,-1.1523;-5.7608,-1.3821,-2.4049;-5.503,.3449,-.1202;-4.5205,1.1236,-1.8731;-3.3844,.4403,-.6711;-6.7954,-1.2294,-1.2747;-6.0387,-.6913,-3.22;-5.7677,-2.4074,-2.8072;-5.5792,1.3452,.3271;-5.2841,-.3786,.6922;-7.8141,-1.3766,-1.6593;-6.6088,-1.9971,-.496;-6.7461,.0617,-.7128;-3.3207,-1.6958,-2.0466;-3.5175,-2.5526,-2.5787;</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">Title Card Required</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 =  1 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="97">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 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="97">1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 23 27 28 28 30 30 31 31 32 33 33 35 35 36 39 39 42 43 43 43 45 45 46 46 49 49 49 52 52 55 55 55 56 56 57 57 58 58 59 59 61 61 63 67 69 70 70 70 71 71 71 72 72 72 73 73 73 76 76 76 84</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="97">2 11 14 29 30 3 4 5 15 6 12 7 8 7 9 10 12 52 13 49 15 46 16 43 19 20 27 21 27 42 22 28 23 24 23 25 26 29 29 32 31 32 33 34 35 36 39 36 37 38 40 41 62 44 45 46 84 85 47 48 50 51 52 53 54 56 67 69 57 58 59 60 61 62 63 64 63 65 66 68 80 71 72 84 73 74 75 76 77 78 79 80 83 81 82 83 85</array>
<array dataType="xsd:double" dictRef="cc:distance" size="97">2.0408 2.0818 2.087 2.0035 1.9959 1.3476 1.3478 1.3959 1.4635 1.3953 1.4622 1.4006 1.0903 1.4 1.0896 1.0911 1.3016 1.4659 1.3254 1.458 1.3009 1.4674 1.3241 1.4609 1.3744 1.4252 1.4291 1.3583 1.3828 1.7341 1.0845 1.3839 1.3665 1.0906 1.4386 1.089 1.0909 1.3719 1.3737 1.412 1.3987 1.4225 1.3976 1.0878 1.395 1.394 1.4783 1.3958 1.0914 1.0886 1.222 1.2185 2.7006 1.0967 1.0988 1.5442 2.9821 3.0655 1.0954 1.1024 1.0984 1.0981 1.5503 1.1006 1.1008 1.4668 1.3263 1.0906 1.4088 1.4079 1.3933 1.0931 1.3954 1.0907 1.3989 1.0925 1.397 1.0928 1.0916 1.1635 4.1302 1.5089 1.5106 1.2775 1.539 1.1042 1.0985 1.5399 1.104 1.1015 1.0984 1.1096 1.406 1.0988 1.1093 1.4089 1.0276</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">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>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="170">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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="170">2 2 2 11 11 11 14 14 29 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 12 4 4 11 12 1 1 15 3 3 14 15 19 19 20 21 21 27 17 17 22 17 17 23 18 18 23 20 20 21 17 17 18 19 19 29 1 1 27 1 1 31 30 30 33 28 28 30 31 31 36 32 32 36 33 33 35 33 33 40 18 16 16 16 44 44 45 43 43 14 14 14 43 43 47 13 13 13 50 50 51 11 11 11 49 49 53 56 56 67 55 55 57 56 56 59 56 56 61 57 57 63 58 58 63 42 59 59 61 55 71 71 72 70 70 70 73 73 74 70 70 70 76 76 77 71 71 71 79 79 80 72 72 72 81 81 82 69 73 45 70</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="170">1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 36 36 36 39 39 39 42 43 43 43 43 43 43 45 45 46 46 46 46 46 46 49 49 49 49 49 49 52 52 52 52 52 52 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 61 61 61 62 63 63 63 69 70 70 70 71 71 71 71 71 71 72 72 72 72 72 72 73 73 73 73 73 73 76 76 76 76 76 76 80 83 84 84</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="170">11 14 30 14 29 30 29 30 30 3 4 4 5 15 15 6 12 12 7 8 8 7 9 9 6 10 10 12 52 52 11 13 13 49 15 46 46 14 16 16 43 20 27 27 27 42 42 22 28 28 23 24 24 23 25 25 21 26 26 18 29 29 29 32 32 27 28 28 31 32 32 33 34 34 30 35 35 36 39 39 36 37 37 35 38 38 40 41 41 62 44 45 46 45 46 46 84 85 43 47 48 47 48 48 50 51 52 51 52 52 49 53 54 53 54 54 67 69 69 57 58 58 59 60 60 61 62 62 63 64 64 63 65 65 58 61 66 66 80 72 84 84 73 74 75 74 75 75 76 77 78 77 78 78 79 80 83 80 83 83 81 82 83 82 83 83 73 76 70 85</array>
<array dataType="xsd:double" dictRef="cc:angle" size="170">76.9337 76.9604 92.3138 153.8234 102.3905 94.4018 103.7147 88.5313 79.3642 119.2708 119.2775 121.2174 121.0349 109.9361 129.0051 121.1137 109.8705 128.9998 118.1296 120.0514 121.8138 118.0914 120.0859 121.8227 120.4104 119.784 119.8055 114.299 137.8575 107.8384 119.4747 122.9036 117.6211 106.9534 114.0752 138.0641 107.4463 119.5804 122.7016 117.7116 106.2838 135.667 105.7284 118.6029 120.8491 123.0837 116.0645 129.8637 106.5098 123.6256 119.4967 118.7947 121.7057 119.8064 119.3046 120.8888 120.7644 120.5055 118.7275 120.425 111.2682 128.2543 113.0206 131.6767 115.1849 140.0961 116.4027 103.4614 127.663 115.8545 116.443 120.0453 122.5742 117.3805 113.0232 123.6412 123.3301 122.8927 118.2746 118.8325 119.0854 121.0858 119.8286 118.2021 119.7617 122.0361 117.3999 117.57 125.0301 153.5544 107.8079 107.0433 103.9744 110.3865 114.865 112.1781 119.1598 137.9521 102.9303 109.8178 108.9475 111.8001 113.5947 109.5135 107.5078 107.6631 104.2589 109.3972 113.6586 113.8748 103.3212 109.639 109.6547 113.1423 113.0135 107.9646 123.7928 122.1405 114.0642 122.1432 119.8078 118.0448 120.8636 119.8157 119.3205 120.88 119.588 119.5316 120.5933 119.424 119.9823 120.5429 119.5025 119.9515 148.6136 119.0684 120.4727 120.454 164.1168 113.3063 120.704 125.9744 110.2633 108.4944 109.9569 108.1171 111.2583 108.6748 110.0828 108.5396 111.0241 108.1026 110.8638 108.1304 110.4711 109.0687 111.5425 108.0206 107.0824 110.5855 110.6492 109.4843 111.1063 107.9927 107.1501 110.3897 112.9697 112.559 123.4097 110.3906</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="170">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|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="lll">
<array dataType="xsd:string" dictRef="g:symbol" size="4">A171 A172 A173 A174</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="4">2 55 2 55</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="4">1 67 1 67</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="4">29 68 29 68</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="4">11 3 11 3</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">179.3242</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">178.4653</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">171.4184</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">178.4085</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="274">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 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="274">11 11 14 14 30 30 2 2 14 14 29 29 30 30 2 2 11 11 29 29 30 30 11 11 14 14 30 30 2 2 11 11 14 14 29 29 1 1 4 4 1 1 3 3 2 2 15 15 2 2 5 5 2 2 12 12 2 2 6 6 3 3 8 8 4 4 9 9 1 1 52 52 1 1 1 12 12 12 4 11 12 12 12 1 1 46 46 1 1 1 15 15 15 3 14 15 15 15 20 20 27 27 19 19 27 27 19 19 20 20 27 27 42 42 21 21 42 42 21 27 17 17 22 22 17 17 24 24 18 18 25 25 17 17 18 18 19 19 32 32 19 19 29 29 1 1 32 32 1 1 31 31 30 30 34 34 28 28 30 30 31 31 39 39 31 31 36 36 32 32 37 37 18 16 16 44 44 46 46 16 16 16 44 44 44 45 45 45 43 13 13 13 50 50 50 51 51 51 67 67 69 69 56 67 55 55 58 58 55 55 57 57 56 56 60 60 56 56 62 62 56 61 57 57 64 64 58 58 65 65 55 72 72 72 84 84 84 71 71 71 84 84 84 71 71 72 72 70 70 70 74 74 74 75 75 75 70 70 70 77 77 77 78 78 78 71 79 83 71 79 80 72 81 82</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="274">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 35 35 35 35 42 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 45 49 49 49 49 49 49 49 49 49 55 55 55 55 55 55 56 56 56 56 56 56 56 56 57 57 57 57 58 58 58 58 58 58 59 59 59 59 61 61 61 61 69 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 71 71 71 71 71 71 71 71 71 72 72 72 72 72 72 72 72 72 73 73 73 73 73 73 76 76 76</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="274">2 2 2 2 2 2 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 29 29 29 29 29 29 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 15 15 15 15 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 12 12 12 12 52 52 52 52 52 52 13 13 49 49 49 15 15 15 15 46 46 46 46 46 46 16 16 43 43 43 19 19 19 19 20 20 20 20 27 27 27 27 21 21 21 21 27 27 27 27 42 42 28 28 28 28 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 32 32 32 32 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36 36 39 39 39 39 36 36 36 36 62 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 84 52 52 52 52 52 52 52 52 52 56 56 56 56 69 69 57 57 57 57 58 58 58 58 59 59 59 59 61 61 61 61 62 62 63 63 63 63 63 63 63 63 80 71 71 71 71 71 71 72 72 72 72 72 72 84 84 84 84 73 73 73 73 73 73 73 73 73 76 76 76 76 76 76 76 76 76 80 80 80 83 83 83 83 83 83</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="274">3 4 3 4 3 4 12 52 12 52 12 52 12 52 15 46 15 46 15 46 15 46 27 28 27 28 27 28 31 32 31 32 31 32 31 32 5 15 5 15 6 12 6 12 7 8 7 8 14 16 14 16 7 9 7 9 11 13 11 13 6 10 6 10 5 10 5 10 4 13 4 13 49 53 54 49 53 54 49 49 50 51 52 3 16 3 16 43 47 48 43 47 48 43 43 44 45 46 22 28 22 28 23 24 23 24 18 29 18 29 23 25 23 25 17 29 17 29 62 62 29 32 29 32 21 26 21 26 20 26 20 26 1 28 1 28 1 27 1 27 30 35 30 35 33 34 33 34 28 35 28 35 36 39 36 39 36 37 36 37 35 38 35 38 40 41 40 41 33 38 33 38 58 84 85 84 85 84 85 14 47 48 14 47 48 14 47 48 70 11 53 54 11 53 54 11 53 54 57 58 57 58 80 80 59 60 59 60 61 62 61 62 63 64 63 64 63 65 63 65 42 42 61 66 61 66 59 66 59 66 73 73 74 75 73 74 75 76 77 78 76 77 78 45 85 45 85 79 80 83 79 80 83 79 80 83 81 82 83 81 82 83 81 82 83 69 69 69 76 76 76 73 73 73</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="274">-178.0884 -3.5799 3.8504 178.3588 -84.1044 90.404 2.1284 -178.8311 6.4131 -174.5465 -169.29 9.7505 -89.2298 89.8107 -3.3936 -174.7743 -7.6778 -179.0585 168.0021 -3.3786 89.3228 -82.0579 -81.5347 95.6876 100.415 -82.3626 -173.7525 3.4699 -0.1638 177.4538 76.9026 -105.4799 -77.048 100.5695 178.7036 -3.6788 174.9071 -3.4642 0.5085 -177.8629 -174.5626 4.1072 -0.1643 178.5054 -0.6321 -179.8176 177.3975 -1.7879 0.3243 179.3848 -177.8798 1.1807 -0.0365 179.9015 -178.4267 1.5113 -2.1588 178.1292 176.3757 -3.3363 0.4286 -179.4515 179.5989 -0.2812 -0.1053 179.7748 179.9579 -0.1621 -0.6512 179.0758 -179.9749 -0.2479 -179.3883 -58.5028 59.8691 -0.307 120.5785 -121.0496 -179.5603 0.7227 120.1248 -122.105 -0.8271 2.7572 -176.3498 176.7309 -2.3761 -178.9037 -59.7105 60.231 9.3426 128.5358 -111.5228 174.62 -6.3029 133.8292 -107.4096 11.4821 -0.0349 179.6149 -179.5318 0.118 -177.6445 1.7466 1.8039 -178.805 176.8037 -0.7716 -2.7958 179.6289 0.2409 -179.5855 179.6218 -0.2046 1.7749 178.8972 -177.6476 -0.5253 -120.3584 59.0499 0.5747 -175.2113 -179.7481 4.4659 0.1581 179.5666 -179.2147 0.1938 -1.2319 179.3492 178.5916 -0.8272 178.5152 1.0732 1.1779 -176.2641 -179.186 -1.0177 -2.6631 175.5051 175.2725 -3.9038 -0.4416 -179.6178 177.2746 -2.6893 -0.331 179.7051 3.3531 -177.4677 -178.7531 0.4261 0.0354 -179.8399 -179.9988 0.1258 178.8844 -0.9709 -0.2082 179.9365 0.1944 -179.9281 -179.931 -0.0534 0.1817 -179.8605 -179.6988 0.259 -0.1071 -179.9817 179.7501 -0.1245 -101.6826 101.4458 94.6875 -141.4781 -148.2364 -11.9904 -18.7487 -12.4606 -130.2661 105.1733 -130.0208 112.1736 -12.387 102.8553 -14.9502 -139.5108 82.5857 0.6805 -117.797 119.1122 -116.0771 125.4454 2.3546 117.7353 -0.7422 -123.833 -4.0585 175.1733 176.548 -4.2201 -143.1431 37.409 178.5164 -1.6487 -0.7284 179.1065 -178.5825 1.6393 0.6806 -179.0977 0.092 179.8727 -179.7437 0.037 0.0045 -179.359 179.7829 0.4194 -30.5302 149.6885 0.6052 179.8008 -179.1744 0.0213 -0.6527 -179.8485 178.708 -0.4879 -77.0034 47.4742 -70.7559 170.5154 -131.1885 110.5814 -8.1472 -48.0282 70.107 -171.1738 130.5509 -111.3138 7.4053 -82.6713 179.8465 98.8464 1.3642 -171.915 69.5023 -52.9376 -53.4536 -172.0362 65.5238 65.8072 -52.7754 -175.2154 172.8166 -68.2698 53.9191 54.4123 173.3258 -64.4852 -63.944 54.9696 177.1585 1.3923 -118.7123 124.4059 61.6611 -177.3638 -59.9037 -62.1184 176.9035 59.5434</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="274">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 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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="249">-0.00001 0.00042 0.00044 0.00072 0.00101 0.00133 0.00187 0.00219 0.00306 0.00316 0.00378 0.00406 0.00427 0.00443 0.00556 0.00626 0.00732 0.00785 0.00832 0.00872 0.00903 0.00969 0.00995 0.01131 0.01244 0.01280 0.01427 0.01510 0.01645 0.01691 0.01715 0.01740 0.01754 0.01812 0.01820 0.01836 0.01844 0.01862 0.01885 0.01913 0.01936 0.02047 0.02062 0.02131 0.02164 0.02200 0.02201 0.02229 0.02279 0.02409 0.02440 0.02495 0.02566 0.02587 0.02595 0.02718 0.02749 0.02805 0.02884 0.02893 0.02950 0.03007 0.03093 0.03158 0.03338 0.03404 0.03557 0.03663 0.03787 0.03963 0.04177 0.04250 0.04275 0.04312 0.04387 0.04409 0.04539 0.04704 0.04828 0.04862 0.04994 0.05196 0.05626 0.05854 0.05959 0.06075 0.06796 0.07040 0.07053 0.07175 0.07264 0.07301 0.07422 0.08123 0.08487 0.08661 0.08939 0.09107 0.09166 0.09276 0.10034 0.10178 0.10246 0.10434 0.10559 0.10609 0.10684 0.10819 0.10928 0.11132 0.11241 0.11352 0.11465 0.11531 0.11621 0.11756 0.11883 0.11948 0.12028 0.12120 0.12144 0.12557 0.12844 0.13324 0.13471 0.13939 0.14518 0.14954 0.15742 0.16189 0.16297 0.16865 0.17362 0.17458 0.17870 0.18017 0.18440 0.18656 0.18787 0.19231 0.19323 0.19510 0.19618 0.19808 0.19837 0.19930 0.20234 0.20602 0.20997 0.21354 0.21983 0.22335 0.22604 0.22814 0.23059 0.23477 0.23899 0.23913 0.24457 0.25340 0.25529 0.25683 0.26542 0.26593 0.27050 0.27181 0.27889 0.28050 0.28551 0.29548 0.29717 0.30705 0.30982 0.31502 0.32076 0.32906 0.33049 0.33120 0.33171 0.33360 0.33577 0.33745 0.33781 0.33871 0.33948 0.34151 0.34191 0.34502 0.34530 0.34675 0.34853 0.34959 0.35205 0.35525 0.35579 0.35694 0.35736 0.35924 0.35951 0.36078 0.36168 0.36186 0.36342 0.36415 0.36453 0.36549 0.36598 0.36624 0.36813 0.36842 0.36937 0.37094 0.37528 0.37779 0.38141 0.38485 0.38836 0.40390 0.40935 0.41340 0.41428 0.41490 0.41776 0.42153 0.42932 0.43661 0.44518 0.44848 0.46454 0.46717 0.46889 0.47246 0.47455 0.47640 0.50362 0.51362 0.51779 0.52035 0.52343 0.53053 0.53330 0.55065 0.60404 0.61808 0.64416 0.74472 0.82074 1.06675 2.36416</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between NR and scaled steps= 0.62 degrees.</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 73.36 degrees.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="3">0.02941982 0.00128247 0.00000091</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00021280 0.00005163 0.00005162</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
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</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">0.000012 0.000002 0.144014 0.030130</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 NO</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-3.548234e-06</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>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">970</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">914</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">914</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1583</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">970</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">192</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">192</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">8128.7275388865</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">85</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">85</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">85</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">T</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.0689458 0.0512298 0.0437779</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">-2817.72121823</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=11111111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111</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">Defaulting to unpruned grid for atomic number  44.</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">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  44.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   258 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">255 vectors produced by pass  0 Test12= 1.39D-13 1.00D-09 XBig12= 9.85D+02 1.08D+01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    96 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">255 vectors produced by pass  1 Test12= 1.39D-13 1.00D-09 XBig12= 6.04D+02 4.65D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">255 vectors produced by pass  2 Test12= 1.39D-13 1.00D-09 XBig12= 1.02D+01 2.92D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">255 vectors produced by pass  3 Test12= 1.39D-13 1.00D-09 XBig12= 6.61D-02 2.04D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">255 vectors produced by pass  4 Test12= 1.39D-13 1.00D-09 XBig12= 1.86D-04 9.46D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">240 vectors produced by pass  5 Test12= 1.39D-13 1.00D-09 XBig12= 2.52D-07 2.86D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">81 vectors produced by pass  6 Test12= 1.39D-13 1.00D-09 XBig12= 2.85D-10 1.13D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 1.39D-13 1.00D-09 XBig12= 3.06D-13 4.56D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 1.39D-13 1.00D-09 XBig12= 3.52D-16 1.69D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 4.97D-14</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1600 with   258 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      524.62 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">PT104321.400S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Fri Jun  5 13:35:25 2026</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<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="85">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="85">Ru N C C C C C H H H N C O N C O C C C C C H C H H H N N C C C C C H C C H H N O O Cl C H H C H H C H H C H H C C C C C H C H C H H H C O H C C C C H H C H H H H H H O N H</array>
<array dataType="xsd:double" dictRef="x:charge" size="85">0.129171 -0.225206 0.101423 0.117554 -0.001879 0.030659 0.075095 0.025301 0.020569 0.028095 -0.321213 0.252878 -0.279830 -0.315447 0.241427 -0.278564 0.139002 0.097282 0.019308 0.023976 0.020848 0.028873 0.041710 0.015889 0.020146 0.026220 -0.159480 -0.140157 0.132994 0.050988 -0.141956 0.187579 0.216907 0.006727 -0.053844 -0.042850 -0.017335 0.015969 0.228876 -0.241792 -0.225712 -0.028741 0.203827 0.054249 0.046364 0.134331 0.047375 0.060987 0.197101 0.054015 0.060652 0.118403 0.065184 0.051476 -0.173229 0.127534 -0.045001 -0.043678 0.039853 -0.013313 0.022401 -0.032056 0.003554 -0.004094 -0.015333 -0.002449 0.162250 -0.048592 0.041646 -0.282368 0.044317 0.103239 0.240345 0.031060 0.026408 0.213749 0.037472 0.010409 0.021942 -0.020897 0.032589 -0.004495 -0.375874 -0.119431 0.106618</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="52">1 2 3 4 5 6 7 11 12 13 14 15 16 17 18 19 20 21 23 27 28 29 30 31 32 33 35 36 39 40 41 42 43 46 49 52 55 56 57 58 59 61 63 67 68 70 71 72 73 76 83 84</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="52">Ru N C C C C C N C O N C O C C C C C C N N C C C C C C C N O O Cl C C C C C C C C C C C C O C C C C C O N</array>
<array dataType="xsd:double" dictRef="x:charge" size="52">0.129171 -0.225206 0.101423 0.117554 0.023422 0.051228 0.103190 -0.321213 0.252878 -0.279830 -0.315447 0.241427 -0.278564 0.139002 0.097282 0.048181 0.039865 0.040994 0.067929 -0.159480 -0.140157 0.132994 0.050988 -0.135229 0.187579 0.216907 -0.071179 -0.026881 0.228876 -0.241792 -0.225712 -0.028741 0.304440 0.242694 0.311769 0.235063 -0.131583 0.127534 -0.058314 -0.075734 0.035759 0.007068 0.001105 0.162250 -0.048592 -0.282368 0.101786 0.151120 0.241391 0.241842 -0.375874 -0.012812</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
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