<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:v="http://www.iochem-bd.org/dictionary/vasp/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="vasp.outcar">
<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">vasp</scalar>
</parameter>
<parameter dictRef="cc:programVersion">
<scalar dataType="xsd:string">5.4.4</scalar>
</parameter>
<parameter dictRef="cc:subversion">
<scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only</scalar>
</parameter>
<parameter dictRef="v:platform">
<scalar dataType="xsd:string">LinuxIFC</scalar>
</parameter>
<parameter dictRef="cc:rundate">
<scalar dataType="xsd:date">2019-10-30T09:04:30.000Z</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<molecule id="initial">
<crystal>
<scalar id="sc1" title="a" units="nonsi:angstrom">25.619483518</scalar>
<scalar id="sc2" title="b" units="nonsi:angstrom">23.254726646</scalar>
<scalar id="sc3" title="c" units="nonsi:angstrom">21.596114207</scalar>
<scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
<scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
<scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
</crystal>
<atomArray>
<atom elementType="C" id="a1" x3="14.00990363" xFract="0.54684567" y3="15.2201758" yFract="0.65449816" z3="9.16410914" zFract="0.42434065"/>
<atom elementType="C" id="a2" x3="10.19978634" xFract="0.39812615" y3="10.61088318" yFract="0.45628931" z3="10.28303794" zFract="0.47615223"/>
<atom elementType="C" id="a3" x3="11.20385976" xFract="0.43731794" y3="10.55951465" yFract="0.45408036" z3="11.35503169" zFract="0.5257905"/>
<atom elementType="C" id="a4" x3="13.47514764" xFract="0.52597265" y3="10.46340775" yFract="0.44994757" z3="11.86340422" zFract="0.5493305"/>
<atom elementType="C" id="a5" x3="13.15659882" xFract="0.5135388" y3="10.46854495" yFract="0.45016848" z3="13.21173536" zFract="0.61176447"/>
<atom elementType="C" id="a6" x3="11.80650687" xFract="0.46084094" y3="10.51953512" yFract="0.45236116" z3="13.55922742" zFract="0.62785496"/>
<atom elementType="C" id="a7" x3="8.0580339" xFract="0.31452757" y3="10.72917067" yFract="0.46137591" z3="9.5200347" zFract="0.44082165"/>
<atom elementType="C" id="a8" x3="12.28253532" xFract="0.47942166" y3="13.55356489" yFract="0.58283054" z3="9.06132999" zFract="0.4195815"/>
<atom elementType="C" id="a9" x3="12.65418538" xFract="0.4939282" y3="14.89357433" yFract="0.64045364" z3="9.12637792" zFract="0.42259352"/>
<atom elementType="C" id="a10" x3="9.87813014" xFract="0.38557101" y3="10.63718241" yFract="0.45742023" z3="7.98928053" zFract="0.36994065"/>
<atom elementType="C" id="a11" x3="8.50912511" xFract="0.33213492" y3="10.71039085" yFract="0.46056834" z3="8.19771564" zFract="0.37959216"/>
<atom elementType="C" id="a12" x3="14.52890415" xFract="0.56710371" y3="12.86644609" yFract="0.55328305" z3="9.07416262" zFract="0.42017571"/>
<atom elementType="C" id="a13" x3="15.44265557" xFract="0.60276998" y3="11.71240818" yFract="0.5036571" z3="9.03422018" zFract="0.41832619"/>
<atom elementType="C" id="a14" x3="16.84182523" xFract="0.65738348" y3="11.73148566" yFract="0.50447747" z3="9.03800036" zFract="0.41850123"/>
<atom elementType="C" id="a15" x3="17.53524448" xFract="0.68444957" y3="10.52028253" yFract="0.4523933" z3="8.98364791" zFract="0.41598446"/>
<atom elementType="C" id="a16" x3="16.83744276" xFract="0.65721242" y3="9.3083164" yFract="0.40027632" z3="8.91311565" zFract="0.41271849"/>
<atom elementType="C" id="a17" x3="15.4465259" xFract="0.60292105" y3="9.34518654" yFract="0.40186181" z3="8.90911043" zFract="0.41253303"/>
<atom elementType="C" id="a18" x3="14.52800516" xFract="0.56706862" y3="8.15258091" yFract="0.35057737" z3="8.80177213" zFract="0.40756277"/>
<atom elementType="C" id="a19" x3="14.95390833" xFract="0.58369281" y3="14.19366403" yFract="0.61035609" z3="9.1394196" zFract="0.42319741"/>
<atom elementType="H" id="a20" x3="10.32116377" xFract="0.40286385" y3="10.61739427" yFract="0.4565693" z3="6.9999999" zFract="0.32413238"/>
<atom elementType="H" id="a21" x3="7.82034401" xFract="0.30524987" y3="10.75165124" yFract="0.46234262" z3="7.36309105" zFract="0.34094518"/>
<atom elementType="H" id="a22" x3="14.49673146" xFract="0.56584792" y3="10.42507698" yFract="0.44829927" z3="11.50952856" zFract="0.53294442"/>
<atom elementType="H" id="a23" x3="13.93806942" xFract="0.54404178" y3="10.43502814" yFract="0.44872719" z3="13.96069918" zFract="0.64644496"/>
<atom elementType="H" id="a24" x3="14.33096392" xFract="0.55937755" y3="16.25472673" yFract="0.69898593" z3="9.21296214" zFract="0.42660277"/>
<atom elementType="H" id="a25" x3="6.99999995" xFract="0.27322955" y3="10.78621451" yFract="0.46382891" z3="9.75202836" zFract="0.45156403"/>
<atom elementType="H" id="a26" x3="11.88538951" xFract="0.46391995" y3="15.65732234" yFract="0.67329634" z3="9.14553583" zFract="0.42348062"/>
<atom elementType="H" id="a27" x3="11.48906097" xFract="0.44845014" y3="10.52672944" yFract="0.45267053" z3="14.59611431" zFract="0.67586762"/>
<atom elementType="H" id="a28" x3="16.01378943" xFract="0.62506293" y3="14.41831818" yFract="0.62001667" z3="9.16916241" zFract="0.42457464"/>
<atom elementType="H" id="a29" x3="17.37961969" xFract="0.6783751" y3="12.67093802" yFract="0.54487581" z3="9.08020025" zFract="0.42045528"/>
<atom elementType="H" id="a30" x3="18.61948357" xFract="0.72677045" y3="10.52215895" yFract="0.45247399" z3="8.98987212" zFract="0.41627267"/>
<atom elementType="H" id="a31" x3="17.35427562" xFract="0.67738585" y3="8.35744063" yFract="0.35938675" z3="8.85794427" zFract="0.4101638"/>
<atom elementType="H" id="a32" x3="11.24173483" xFract="0.43879631" y3="13.25456794" yFract="0.56997307" z3="9.0320759" zFract="0.4182269"/>
<atom elementType="N" id="a33" x3="10.73556275" xFract="0.419039" y3="10.5836284" yFract="0.4551173" z3="9.03326627" zFract="0.41828202"/>
<atom elementType="N" id="a34" x3="12.503478" xFract="0.48804567" y3="10.50624318" yFract="0.45178958" z3="10.91775832" zFract="0.50554272"/>
<atom elementType="N" id="a35" x3="10.83595116" xFract="0.42295744" y3="10.56355353" yFract="0.45425404" z3="12.63439046" zFract="0.58503073"/>
<atom elementType="N" id="a36" x3="8.89776345" xFract="0.34730456" y3="10.68075107" yFract="0.45929377" z3="10.56565268" zFract="0.4892386"/>
<atom elementType="N" id="a37" x3="14.79238645" xFract="0.57738816" y3="10.52395677" yFract="0.4525513" z3="8.98034219" zFract="0.41583139"/>
<atom elementType="N" id="a38" x3="13.18760685" xFract="0.51474913" y3="12.55280563" yFract="0.53979588" z3="9.02935911" zFract="0.4181011"/>
<atom elementType="O" id="a39" x3="13.25341972" xFract="0.51731799" y3="8.41795292" yFract="0.3619889" z3="8.76120469" zFract="0.40568431"/>
<atom elementType="O" id="a40" x3="15.00615132" xFract="0.585732" y3="6.99999991" yFract="0.30101407" z3="8.73772345" zFract="0.40459702"/>
<atom elementType="Ru" id="a41" x3="12.8057838" xFract="0.49984551" y3="10.53383445" yFract="0.45297606" z3="8.95872275" zFract="0.41483031"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a9" order="S"/>
<bond atomRefs2="a1 a19" order="S"/>
<bond atomRefs2="a1 a24" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a2 a33" order="S"/>
<bond atomRefs2="a2 a36" order="S"/>
<bond atomRefs2="a3 a34" order="S"/>
<bond atomRefs2="a3 a35" order="S"/>
<bond atomRefs2="a4 a5" order="S"/>
<bond atomRefs2="a4 a34" order="S"/>
<bond atomRefs2="a4 a22" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a5 a23" order="S"/>
<bond atomRefs2="a6 a35" order="S"/>
<bond atomRefs2="a6 a27" order="S"/>
<bond atomRefs2="a7 a11" order="S"/>
<bond atomRefs2="a7 a36" order="S"/>
<bond atomRefs2="a7 a25" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a8 a38" order="S"/>
<bond atomRefs2="a8 a32" order="S"/>
<bond atomRefs2="a9 a26" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a33" order="S"/>
<bond atomRefs2="a10 a20" order="S"/>
<bond atomRefs2="a11 a21" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a19" order="S"/>
<bond atomRefs2="a12 a38" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a37" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a29" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a15 a30" order="S"/>
<bond atomRefs2="a16 a17" order="S"/>
<bond atomRefs2="a16 a31" order="S"/>
<bond atomRefs2="a17 a18" order="S"/>
<bond atomRefs2="a17 a37" order="S"/>
<bond atomRefs2="a18 a39" order="S"/>
<bond atomRefs2="a18 a40" order="S"/>
<bond atomRefs2="a19 a28" order="S"/>
<bond atomRefs2="a33 a41" order="S"/>
<bond atomRefs2="a34 a41" order="S"/>
<bond atomRefs2="a37 a41" order="S"/>
<bond atomRefs2="a38 a41" order="S"/>
<bond atomRefs2="a39 a41" order="S"/>
</bondArray>
<formula concise="C19H13N6O2Ru">
<atomArray count="19 13 6 2 1" elementType="C H N O Ru"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">445.31229999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1S/C11H7N2O2.C8H6N4.Ru/c14-11(15)10-6-3-5-9(13-10)8-4-1-2-7-12-8;1-3-9-7(10-4-1)8-11-5-2-6-12-8;/h1-7H;1-6H;/q-3;-2;+5">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,9,15,19,14,16,8,12,13,17,18,38,37,39,40;5,11,4,6,7,10,3,2,34,35,36,33;41/E:(14,15);(1,2)(3,4,5,6)(7,8)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14-1,15.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11.2,12-1;/rA:41C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHNNN2N2NNOO1Ru/rB:;s2;;s4;s5;;;s1s8;;s7s10;;s12;s13;s14;s15;s16;s17;s1s12;s10;s11;s4;s5;s1;s7;s9;s6;s19;s14;s15;s16;s8;s2s10;s3s4;s3s6;s2s7;s13s17;s8s12;s18;s18;s33s34s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
</formula>
</molecule>
<parameterList>
<parameter dictRef="v:ispin">
<scalar dataType="xsd:integer">2</scalar>
</parameter>
<parameter dictRef="v:energyCutoff">
<scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
</parameter>
<parameter dictRef="v:ediff">
<scalar dataType="xsd:double">0.1E-05</scalar>
</parameter>
<parameter dictRef="v:ediffg">
<scalar dataType="xsd:double">-.2E-01</scalar>
</parameter>
<parameter dictRef="v:ibrion">
<scalar dataType="xsd:integer">2</scalar>
</parameter>
<parameter dictRef="v:potim">
<scalar dataType="xsd:double">0.1000</scalar>
</parameter>
<parameter dictRef="cc:temp">
<scalar dataType="xsd:double" units="si:k">0.0</scalar>
</parameter>
<parameter dictRef="v:nelect">
<scalar dataType="xsd:double">138.0000</scalar>
</parameter>
<parameter dictRef="v:nupdown">
<scalar dataType="xsd:double">-1.0000</scalar>
</parameter>
<parameter dictRef="v:ismear">
<scalar dataType="xsd:integer">0</scalar>
</parameter>
<parameter dictRef="v:sigma">
<scalar dataType="xsd:double">0.05</scalar>
</parameter>
<parameter dictRef="v:ldipol">
<scalar dataType="xsd:string">F</scalar>
</parameter>
<parameter dictRef="v:idipol">
<scalar dataType="xsd:integer">0</scalar>
</parameter>
<parameter dictRef="v:gga">
<scalar dataType="xsd:string">BF</scalar>
</parameter>
<parameter dictRef="v:lexch">
<scalar dataType="xsd:string">17</scalar>
</parameter>
<parameter dictRef="v:voskown">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="v:lhfcalc">
<scalar dataType="xsd:boolean">false</scalar>
</parameter>
<parameter dictRef="v:lhfone">
<scalar dataType="xsd:string">F</scalar>
</parameter>
<parameter dictRef="v:aexx">
<scalar dataType="xsd:double">0.0000</scalar>
</parameter>
</parameterList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
<array dataType="xsd:string" delimiter="|" dictRef="v:pseudopotential" size="5">PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Ru 06Sep2000</array>
<array dictRef="cc:atomType" size="5">C H N O Ru</array>
<array dataType="xsd:double" dictRef="cc:mass" size="5">12.011 1.000 14.001 16.000 101.070</array>
<array dataType="xsd:double" dictRef="cc:valence" size="5">4.000 1.000 5.000 6.000 8.000</array>
<array dataType="xsd:integer" dictRef="cc:atomcount" size="5">19 13 6 2 1</array>
</module>
<module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
<array dataType="xsd:double" dictRef="cc:lattice" size="3">25.619483518 0.000000000 0.000000000</array>
<array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 23.254726646 0.000000000</array>
<array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 21.596114207</array>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="eigenvalues">
<list id="spin">
<scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
<array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
<array dataType="xsd:double" dictRef="cc:eigen" size="115">-27.8439 -27.5499 -26.8389 -26.8304 -26.1556 -25.6037 -24.9142 -24.5096 -22.6008 -22.4987 -22.3954 -22.2524 -21.5523 -20.9938 -19.4290 -19.0062 -18.8095 -18.5195 -18.2316 -17.8598 -17.8087 -17.4031 -16.0959 -15.8325 -15.3091 -15.0962 -14.7426 -14.6734 -14.5179 -14.4099 -13.9083 -13.8128 -13.8034 -13.5407 -13.3429 -13.2582 -13.0998 -13.0151 -12.7990 -12.5870 -12.5496 -12.4366 -12.3557 -12.2596 -12.1942 -11.5428 -11.4567 -11.3745 -11.3099 -11.2009 -11.0188 -10.5797 -10.3776 -10.1941 -9.9988 -9.8661 -9.8133 -9.6071 -9.5521 -8.8610 -8.7729 -8.5078 -8.4228 -8.2149 -8.0605 -7.2847 -7.0821 -6.6559 -6.4915 -5.1808 -4.9348 -4.6033 -4.4143 -4.1649 -4.1384 -3.9655 -2.9181 -2.8340 -2.7112 -2.3103 -1.9735 -1.7394 -1.6449 -1.3586 -1.3323 -1.1697 -1.1250 -1.0199 -0.8937 -0.7841 -0.7623 -0.5271 -0.5003 -0.3677 -0.3111 -0.2776 -0.1800 -0.1545 0.0250 0.1045 0.1782 0.2039 0.2415 0.4077 0.4368 0.4741 0.5042 0.5328 0.5682 0.5877 0.5998 0.6325 0.6587 0.7203 0.7614</array>
<array dataType="xsd:double" dictRef="cc:occup" size="115">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
</list>
<list id="spin">
<scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
<array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
<array dataType="xsd:double" dictRef="cc:eigen" size="115">-27.8439 -27.5499 -26.8389 -26.8304 -26.1556 -25.6037 -24.9142 -24.5096 -22.6008 -22.4987 -22.3954 -22.2524 -21.5523 -20.9938 -19.4290 -19.0062 -18.8095 -18.5195 -18.2316 -17.8598 -17.8087 -17.4031 -16.0959 -15.8325 -15.3091 -15.0962 -14.7426 -14.6734 -14.5179 -14.4099 -13.9083 -13.8128 -13.8034 -13.5407 -13.3429 -13.2582 -13.0998 -13.0151 -12.7990 -12.5870 -12.5496 -12.4366 -12.3557 -12.2596 -12.1942 -11.5428 -11.4567 -11.3745 -11.3099 -11.2009 -11.0188 -10.5797 -10.3776 -10.1941 -9.9988 -9.8661 -9.8133 -9.6071 -9.5521 -8.8610 -8.7729 -8.5078 -8.4228 -8.2149 -8.0605 -7.2847 -7.0821 -6.6559 -6.4915 -5.1808 -4.9348 -4.6033 -4.4143 -4.1649 -4.1384 -3.9655 -2.9181 -2.8340 -2.7112 -2.3103 -1.9735 -1.7394 -1.6449 -1.3586 -1.3323 -1.1697 -1.1250 -1.0199 -0.8937 -0.7841 -0.7623 -0.5271 -0.5003 -0.3677 -0.3111 -0.2776 -0.1800 -0.1545 0.0250 0.1045 0.1782 0.2039 0.2415 0.4077 0.4368 0.4741 0.5042 0.5328 0.5682 0.5877 0.5998 0.6325 0.6587 0.7203 0.7614</array>
<array dataType="xsd:double" dictRef="cc:occup" size="115">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:energies">
<module cmlx:templateRef="energies">
<scalar dataType="xsd:double" dictRef="cc:freeEnergy" units="nonsi:electronvolt">-295.16738045</scalar>
<scalar dataType="xsd:double" dictRef="v:noEntropyEnergy" units="nonsi:electronvolt">-295.16738045</scalar>
<scalar dataType="xsd:double" dictRef="cc:e0" units="nonsi:electronvolt">-295.16738045</scalar>
<scalar dataType="xsd:double" dictRef="cc:deltaEnergy" units="nonsi:electronvolt">0.1012299E-03</scalar>
<scalar dataType="xsd:double" dictRef="v:efermi" units="nonsi:electronvolt">-6.1861</scalar>
</module>
</property>
</propertyList>
<molecule id="final">
<crystal>
<scalar id="sc1" title="a" units="nonsi:angstrom">25.619483518</scalar>
<scalar id="sc2" title="b" units="nonsi:angstrom">23.254726646</scalar>
<scalar id="sc3" title="c" units="nonsi:angstrom">21.596114207</scalar>
<scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
<scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
<scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
</crystal>
<atomArray>
<atom elementType="C" id="a1" x3="14.05022" xFract="0.54841933" y3="15.28158" yFract="0.65713866" z3="9.13188" zFract="0.42284829"/>
<atom elementType="C" id="a2" x3="10.19225" xFract="0.39783199" y3="10.5774" yFract="0.45484947" z3="10.3255" zFract="0.47811842"/>
<atom elementType="C" id="a3" x3="11.17961" xFract="0.4363714" y3="10.56488" yFract="0.45431108" z3="11.4091" zFract="0.52829411"/>
<atom elementType="C" id="a4" x3="13.45327" xFract="0.5251187" y3="10.49982" yFract="0.45151337" z3="11.93862" zFract="0.55281334"/>
<atom elementType="C" id="a5" x3="13.11842" xFract="0.51204857" y3="10.45981" yFract="0.44979286" z3="13.28043" zFract="0.61494535"/>
<atom elementType="C" id="a6" x3="11.75954" xFract="0.45900769" y3="10.49207" yFract="0.4511801" z3="13.61474" zFract="0.63042545"/>
<atom elementType="C" id="a7" x3="8.06049" xFract="0.31462344" y3="10.62374" yFract="0.45684218" z3="9.54395" zFract="0.44192904"/>
<atom elementType="C" id="a8" x3="12.32061" xFract="0.48090782" y3="13.62068" yFract="0.58571662" z3="9.07759" zFract="0.42033441"/>
<atom elementType="C" id="a9" x3="12.69272" xFract="0.49543231" y3="14.95827" yFract="0.64323568" z3="9.12381" zFract="0.42247461"/>
<atom elementType="C" id="a10" x3="9.8976" xFract="0.38633097" y3="10.49648" yFract="0.45136974" z3="8.02937" zFract="0.37179698"/>
<atom elementType="C" id="a11" x3="8.52811" xFract="0.33287595" y3="10.54449" yFract="0.45343427" z3="8.22463" zFract="0.38083842"/>
<atom elementType="C" id="a12" x3="14.56354" xFract="0.56845564" y3="12.92105" yFract="0.55563113" z3="9.06197" zFract="0.41961114"/>
<atom elementType="C" id="a13" x3="15.47229" xFract="0.60392669" y3="11.76239" yFract="0.50580642" z3="9.01222" zFract="0.41730748"/>
<atom elementType="C" id="a14" x3="16.87142" xFract="0.65853865" y3="11.7507" yFract="0.50530373" z3="8.97498" zFract="0.4155831"/>
<atom elementType="C" id="a15" x3="17.53871" xFract="0.68458484" y3="10.52491" yFract="0.45259229" z3="8.89611" zFract="0.41193105"/>
<atom elementType="C" id="a16" x3="16.81942" xFract="0.65650894" y3="9.32632" yFract="0.40105051" z3="8.82764" zFract="0.40876057"/>
<atom elementType="C" id="a17" x3="15.43102" xFract="0.60231581" y3="9.38668" yFract="0.40364611" z3="8.87132" zFract="0.41078316"/>
<atom elementType="C" id="a18" x3="14.47261" xFract="0.56490639" y3="8.20566" yFract="0.35285988" z3="8.74702" zFract="0.40502749"/>
<atom elementType="C" id="a19" x3="14.98704" xFract="0.58498603" y3="14.25131" yFract="0.61283498" z3="9.1027" zFract="0.42149712"/>
<atom elementType="H" id="a20" x3="10.34174" xFract="0.403667" y3="10.43018" yFract="0.44851871" z3="7.04331" zFract="0.32613784"/>
<atom elementType="H" id="a21" x3="7.84933" xFract="0.30638127" y3="10.52101" yFract="0.45242458" z3="7.3832" zFract="0.34187632"/>
<atom elementType="H" id="a22" x3="14.47925" xFract="0.56516557" y3="10.47675" yFract="0.45052131" z3="11.6006" zFract="0.53716145"/>
<atom elementType="H" id="a23" x3="13.89132" xFract="0.54221702" y3="10.40193" yFract="0.4473039" z3="14.03504" zFract="0.64988728"/>
<atom elementType="H" id="a24" x3="14.37392" xFract="0.56105425" y3="16.31391" yFract="0.70153093" z3="9.16293" zFract="0.42428605"/>
<atom elementType="H" id="a25" x3="7.0004" xFract="0.27324516" y3="10.67662" yFract="0.45911613" z3="9.76572" zFract="0.45219802"/>
<atom elementType="H" id="a26" x3="11.92939" xFract="0.46563741" y3="15.72492" yFract="0.67620318" z3="9.14869" zFract="0.42362667"/>
<atom elementType="H" id="a27" x3="11.42641" xFract="0.4460047" y3="10.47194" yFract="0.45031447" z3="14.64639" zFract="0.67819562"/>
<atom elementType="H" id="a28" x3="16.04466" xFract="0.62626789" y3="14.47852" yFract="0.62260547" z3="9.10834" zFract="0.42175828"/>
<atom elementType="H" id="a29" x3="17.43522" xFract="0.68054534" y3="12.67341" yFract="0.54498211" z3="9.00217" zFract="0.41684212"/>
<atom elementType="H" id="a30" x3="18.62107" xFract="0.72683237" y3="10.50767" yFract="0.45185094" z3="8.87308" zFract="0.41086465"/>
<atom elementType="H" id="a31" x3="17.30302" xFract="0.6753852" y3="8.36292" yFract="0.35962237" z3="8.73604" zFract="0.40451907"/>
<atom elementType="H" id="a32" x3="11.27789" xFract="0.44020755" y3="13.32988" yFract="0.57321164" z3="9.06104" zFract="0.41956807"/>
<atom elementType="N" id="a33" x3="10.75313" xFract="0.4197247" y3="10.52961" yFract="0.4527944" z3="9.07804" zFract="0.42035525"/>
<atom elementType="N" id="a34" x3="12.49216" xFract="0.4876039" y3="10.55283" yFract="0.45379291" z3="10.98118" zFract="0.50847944"/>
<atom elementType="N" id="a35" x3="10.80855" xFract="0.4218879" y3="10.54519" yFract="0.45346437" z3="12.68092" zFract="0.58718526"/>
<atom elementType="N" id="a36" x3="8.89053" xFract="0.34702222" y3="10.63311" yFract="0.45724511" z3="10.58923" zFract="0.49033034"/>
<atom elementType="N" id="a37" x3="14.8119" xFract="0.57814983" y3="10.57707" yFract="0.45483528" z3="8.98642" zFract="0.41611282"/>
<atom elementType="N" id="a38" x3="13.21799" xFract="0.51593507" y3="12.61168" yFract="0.5423276" z3="9.04208" zFract="0.41869014"/>
<atom elementType="O" id="a39" x3="13.18284" xFract="0.51456307" y3="8.54832" yFract="0.36759495" z3="8.7290" zFract="0.40419308"/>
<atom elementType="O" id="a40" x3="14.89947" xFract="0.58156793" y3="7.06657" yFract="0.30387672" z3="8.63844" zFract="0.39999974"/>
<atom elementType="Ru" id="a41" x3="12.81797" xFract="0.50032117" y3="10.55435" yFract="0.45385827" z3="9.02692" zFract="0.41798816"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a9" order="S"/>
<bond atomRefs2="a1 a19" order="S"/>
<bond atomRefs2="a1 a24" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a2 a33" order="S"/>
<bond atomRefs2="a2 a36" order="S"/>
<bond atomRefs2="a3 a34" order="S"/>
<bond atomRefs2="a3 a35" order="S"/>
<bond atomRefs2="a4 a5" order="S"/>
<bond atomRefs2="a4 a34" order="S"/>
<bond atomRefs2="a4 a22" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a5 a23" order="S"/>
<bond atomRefs2="a6 a35" order="S"/>
<bond atomRefs2="a6 a27" order="S"/>
<bond atomRefs2="a7 a11" order="S"/>
<bond atomRefs2="a7 a36" order="S"/>
<bond atomRefs2="a7 a25" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a8 a38" order="S"/>
<bond atomRefs2="a8 a32" order="S"/>
<bond atomRefs2="a9 a26" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a33" order="S"/>
<bond atomRefs2="a10 a20" order="S"/>
<bond atomRefs2="a11 a21" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a19" order="S"/>
<bond atomRefs2="a12 a38" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a37" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a29" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a15 a30" order="S"/>
<bond atomRefs2="a16 a17" order="S"/>
<bond atomRefs2="a16 a31" order="S"/>
<bond atomRefs2="a17 a18" order="S"/>
<bond atomRefs2="a17 a37" order="S"/>
<bond atomRefs2="a18 a39" order="S"/>
<bond atomRefs2="a18 a40" order="S"/>
<bond atomRefs2="a19 a28" order="S"/>
<bond atomRefs2="a33 a41" order="S"/>
<bond atomRefs2="a34 a41" order="S"/>
<bond atomRefs2="a37 a41" order="S"/>
<bond atomRefs2="a38 a41" order="S"/>
<bond atomRefs2="a39 a41" order="S"/>
</bondArray>
<formula concise="C19H13N6O2Ru">
<atomArray count="19 13 6 2 1" elementType="C H N O Ru"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">445.31229999999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1S/C11H7N2O2.C8H6N4.Ru/c14-11(15)10-6-3-5-9(13-10)8-4-1-2-7-12-8;1-3-9-7(10-4-1)8-11-5-2-6-12-8;/h1-7H;1-6H;/q-3;-2;+5">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,9,15,19,14,16,8,12,13,17,18,38,37,39,40;5,11,4,6,7,10,3,2,34,35,36,33;41/E:(14,15);(1,2)(3,4,5,6)(7,8)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14-1,15.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11.2,12-1;/rA:41C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHNNN2N2NNOO1Ru/rB:;s2;;s4;s5;;;s1s8;;s7s10;;s12;s13;s14;s15;s16;s17;s1s12;s10;s11;s4;s5;s1;s7;s9;s6;s19;s14;s15;s16;s8;s2s10;s3s4;s3s6;s2s7;s13s17;s8s12;s18;s18;s33s34s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
</formula>
</molecule>
</module>
</module>
</module>
</module>
