<?xml version='1.0' encoding='UTF-8'?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" convention="convention:compchem" xmlns:="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:cml="http://www.xml-cml.org/dictionary/cml/" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:nonSI="http://www.xml-cml.org/unit/nonSI/" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:retrievium="http://www.retrievium.com/dictionary/" xmlns:mungauss="http://www.retrievium.com/mungauss/">
<module dictRef="cc:CMLInfo">
<propertyList>
<property dictRef="cc:CMLVersion">
  <scalar dataType="xsd:string">Version2.5</scalar>
</property>
<property dictRef="cc:date">
  <scalar dataType="xsd:date">2022-07-28T02:42:11Z</scalar>
</property>
</propertyList>
</module> <!-- End of cc:CMLInfo -->
<module dictRef="cc:pubInfo">
<parameterList>
<parameter dictRef="cc:requiredCitation">
<citationList>
  <citation name="Retrievium" />
  <citation name="10.1021/ja902302h" />
</citationList>
</parameter>
<parameter dictRef="cc:acknowledgements">
<acknowledgementList>
  <acknowledgement name="Compute Canada" />
  <acknowledgement name="NSERC" />
</acknowledgementList>
</parameter>
<parameter dictRef="cc:DOI">
  <scalar dataType="xsd:string">10.1021/ja902302h</scalar>
</parameter>
</parameterList>
</module> <!-- End of cc:pubInfo -->
<module dictRef="cc:jobList">
<module dictRef="cc:job" id="optimization">
<module dictRef="cc:environment">
<parameterList>
<parameter dictRef="cc:program">
  <scalar dataType="xsd:string">Gaussian16</scalar>
</parameter>
<parameter dictRef="cc:programVersion">
  <scalar dataType="xsd:string">RevisionB.01</scalar>
</parameter>
<parameter dictRef="cc:Owner">
  <scalar dataType="xsd:string">RPOIRIER</scalar>
</parameter>
</parameterList>
<propertyList>
<property dictRef="cc:runDate">
  <scalar dataType="xsd:runDate">19-Jul-2022</scalar>
</property>
</propertyList>
</module> <!-- End of cc:environment -->
<module id="initialization" dictRef="cc:initialization">
<parameterList>
<parameter dictRef="cc:commandLine">
  <scalar dataType="xsd:string">#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)</scalar>
</parameter>
<parameter dictRef="cc:title">
  <scalar dataType="xsd:string" cmlx:templateRef="title">GDB_13 Smiles: CC1(C)C=CC2C3CC1CNC23</scalar>
</parameter>
<parameter dictRef="cc:method">
  <scalar dataType="xsd:string">RHF</scalar>
</parameter>
<parameter dictRef="cc:basisSetLabel">
  <scalar dataType="xsd:string">6-31G(d)</scalar>
</parameter>
<parameter dictRef="cc:polarization">
  <scalar dataType="xsd:string">(6D,7F)</scalar>
</parameter>
</parameterList>
<molecule id="initial" cmlx:templateRef="atom" orientation="input" spinMultiplicity="1" formalCharge="0">
<atomArray>
  <atom id="a1" elementType="C" x3="2.671170" y3="-0.288753" z3="0.542259" />
  <atom id="a2" elementType="C" x3="1.215230" y3="-0.109141" z3="-0.039252" />
  <atom id="a3" elementType="C" x3="1.497360" y3="0.534051" z3="-1.396810" />
  <atom id="a4" elementType="C" x3="0.803217" y3="-1.497690" z3="-0.232318" />
  <atom id="a5" elementType="C" x3="-0.303089" y3="-2.002920" z3="-0.392808" />
  <atom id="a6" elementType="C" x3="-1.574680" y3="-1.198420" z3="-0.397489" />
  <atom id="a7" elementType="C" x3="-1.801390" y3="-0.254514" z3="0.781900" />
  <atom id="a8" elementType="C" x3="-0.638318" y3="0.078530" z3="1.680530" />
  <atom id="a9" elementType="C" x3="0.563445" y3="0.792103" z3="0.976355" />
  <atom id="a10" elementType="C" x3="-0.093662" y3="1.925680" z3="0.143580" />
  <atom id="a11" elementType="N" x3="-0.896758" y3="1.347460" z3="-0.939075" />
  <atom id="a12" elementType="C" x3="-1.763420" y3="0.252849" z3="-0.655296" />
  <atom id="a13" elementType="H" x3="3.153460" y3="0.685516" z3="0.621646" />
  <atom id="a14" elementType="H" x3="2.614120" y3="-0.747439" z3="1.529400" />
  <atom id="a15" elementType="H" x3="3.251610" y3="-0.928400" z3="-0.122603" />
  <atom id="a16" elementType="H" x3="2.235900" y3="-0.060794" z3="-1.934240" />
  <atom id="a17" elementType="H" x3="0.575299" y3="0.578651" z3="-1.976390" />
  <atom id="a18" elementType="H" x3="1.882090" y3="1.542970" z3="-1.247930" />
  <atom id="a19" elementType="H" x3="1.645820" y3="-2.240120" z3="-0.233545" />
  <atom id="a20" elementType="H" x3="-0.370043" y3="-3.099380" z3="-0.539747" />
  <atom id="a21" elementType="H" x3="-2.443450" y3="-1.796680" z3="-0.686113" />
  <atom id="a22" elementType="H" x3="-2.776980" y3="-0.306547" z3="1.270060" />
  <atom id="a23" elementType="H" x3="-1.005120" y3="0.717561" z3="2.498150" />
  <atom id="a24" elementType="H" x3="-0.283462" y3="-0.850037" z3="2.150360" />
  <atom id="a25" elementType="H" x3="1.321070" y3="1.174100" z3="1.753090" />
  <atom id="a26" elementType="H" x3="-0.757567" y3="2.546540" z3="0.800487" />
  <atom id="a27" elementType="H" x3="0.646188" y3="2.657270" z3="-0.236845" />
  <atom id="a28" elementType="H" x3="-1.354640" y3="2.046870" z3="-1.507170" />
  <atom id="a29" elementType="H" x3="-2.731710" y3="0.419685" z3="-1.128100" />
</atomArray>
<formula formalCharge="0" concise="C 11 H 17 N 1" />
<elementList>
  <elementType id="C" count="11" />
  <elementType id="H" count="17" />
  <elementType id="N" count="1" />
</elementList>
<propertyList>
<property dictRef="id:smiles" xmlns:id="http://www.xml-cml.org/dictionary/identifier/">
  <scalar dataType="xsd:string">CC1(C)C=CC2C3CC1CNC23</scalar>
</property>
<property dictRef="cc:frameWorkGroup">
  <scalar dataType="xsd:string">C1[X(C11H17N)]</scalar>
</property>
<property dictRef="cc:degreeOfFreedom">
  <scalar dataType="xsd:integer">81</scalar>
</property>
<property dictRef="cc:pointGroup">
  <scalar dataType="xsd:string">C1</scalar>
</property>
<property dictRef="cc:basiscount">
  <scalar dataType="xsd:integer">214</scalar>
</property>
</propertyList>
</molecule>
<module dictRef="retrievium:chemicalIdentifiers">
<propertyList>
<property dictRef="retrievium:inputSMILES">
  <scalar dataType="xsd:string">CC1(C)C=CC2C3CC1CNC23</scalar>
</property>
<property dictRef="retrievium:initialCanonicalSMILES">
  <scalar dataType="xsd:string">CC1(C)C=CC2C3CC1CNC23</scalar>
</property>
<property dictRef="retrievium:initialIsomericSMILES">
  <scalar dataType="xsd:string">CC1(C)C=CC2C3CC1CNC23</scalar>
</property>
<property dictRef="retrievium:initialStdInChIKey">
  <scalar dataType="xsd:string">InChIKey=CVNKSRADZIRIQU-UHFFFAOYSA-N</scalar>
</property>
<property dictRef="retrievium:initialStdInChI">
  <scalar dataType="xsd:string">InChI=1S/C11H17N/c1-11(2)4-3-8-9-5-7(11)6-12-10(8)9/h3-4,7-10,12H,5-6H2,1-2H3</scalar>
</property>
<property dictRef="retrievium:initialInChI">
  <scalar dataType="xsd:string">InChI=1/C11H17N/c1-11(2)4-3-8-9-5-7(11)6-12-10(8)9/h3-4,7-10,12H,5-6H2,1-2H3</scalar>
</property>
</propertyList>
</module> <!-- End of retrievium:chemicalIdentifiers -->
</module> <!-- end of cc:initialization -->
<module id="finalization" dictRef="cc:finalization">
<molecule id="final" cmlx:templateRef="atom" orientation="input" spinMultiplicity="1" formalCharge="0">
<atomArray>
  <atom id="a1" elementType="C" x3="2.5290884226" y3="-0.5570299696" z3="0.8501205805" />
  <atom id="a2" elementType="C" x3="1.4215301606" y3="-0.0744925389" z3="-0.1150150499" />
  <atom id="a3" elementType="C" x3="2.1224413443" y3="0.6582344146" z3="-1.2773956637" />
  <atom id="a4" elementType="C" x3="0.7678484525" y3="-1.3180678469" z3="-0.6955699093" />
  <atom id="a5" elementType="C" x3="-0.4668083673" y3="-1.7940456856" z3="-0.6748725488" />
  <atom id="a6" elementType="C" x3="-1.7171513752" y3="-1.250793807" z3="-0.0858685618" />
  <atom id="a7" elementType="C" x3="-1.7317753713" y3="-0.2770888634" z3="1.0631631707" />
  <atom id="a8" elementType="C" x3="-0.4417123598" y3="0.2258633687" z3="1.6791242413" />
  <atom id="a9" elementType="C" x3="0.4936485674" y3="0.9057408199" z3="0.660881854" />
  <atom id="a10" elementType="C" x3="-0.3648081771" y3="1.8362942428" z3="-0.2038870046" />
  <atom id="a11" elementType="N" x3="-1.2736317681" y3="1.0668368525" z3="-1.0257481869" />
  <atom id="a12" elementType="C" x3="-2.1407635341" y3="0.1859505743" z3="-0.2976912926" />
  <atom id="a13" elementType="H" x3="3.1177135784" y3="0.2814063536" z3="1.212808497" />
  <atom id="a14" elementType="H" x3="2.1242350383" y3="-1.0811741515" z3="1.7078511074" />
  <atom id="a15" elementType="H" x3="3.2059748865" y3="-1.2388606819" z3="0.3445298944" />
  <atom id="a16" elementType="H" x3="2.8853753022" y3="0.0234226145" z3="-1.7180402858" />
  <atom id="a17" elementType="H" x3="1.4210391093" y3="0.9208889341" z3="-2.0586532985" />
  <atom id="a18" elementType="H" x3="2.6133389267" y3="1.5638595038" z3="-0.9290938919" />
  <atom id="a19" elementType="H" x3="1.4846628897" y3="-1.9287376347" z3="-1.2248887019" />
  <atom id="a20" elementType="H" x3="-0.6136448129" y3="-2.7314294359" z3="-1.1871286731" />
  <atom id="a21" elementType="H" x3="-2.5221196444" y3="-1.9668208156" z3="-0.0794380718" />
  <atom id="a22" elementType="H" x3="-2.5284982316" y3="-0.4237089463" z3="1.7740126068" />
  <atom id="a23" elementType="H" x3="-0.7000405048" y3="0.9626021645" z3="2.4357702737" />
  <atom id="a24" elementType="H" x3="0.0572281568" y3="-0.5848118498" z3="2.1981937297" />
  <atom id="a25" elementType="H" x3="1.16216637" y3="1.5531179121" z3="1.2239949758" />
  <atom id="a26" elementType="H" x3="-0.8873688731" y3="2.521948487" z3="0.4703479441" />
  <atom id="a27" elementType="H" x3="0.2518138776" y3="2.4443331681" z3="-0.8526465952" />
  <atom id="a28" elementType="H" x3="-1.7956749381" y3="1.6465837652" z3="-1.647111785" />
  <atom id="a29" elementType="H" x3="-3.1924169255" y3="0.3489797515" z3="-0.4656634548" />
</atomArray>
<formula formalCharge="0" concise="C 11 H 17 N 1" />
<elementList>
  <elementType id="C" count="11" />
  <elementType id="H" count="17" />
  <elementType id="N" count="1" />
</elementList>
<propertyList>
<property dictRef="id:smiles" xmlns:id="http://www.xml-cml.org/dictionary/identifier/">
  <scalar dataType="xsd:string">CC1(C)C=CC2C3CC1CNC23</scalar>
</property>
<property dictRef="cc:frameWorkGroup">
  <scalar dataType="xsd:string">C01[X(C11H17N1)]</scalar>
</property>
<property dictRef="cc:degreeOfFreedom">
  <scalar dataType="xsd:integer">81</scalar>
</property>
<property dictRef="cc:pointGroup">
  <scalar dataType="xsd:string">C1</scalar>
</property>
<property dictRef="cc:basiscount">
  <scalar dataType="xsd:integer">214</scalar>
</property>
</propertyList>
<bondArray>
  <bond atomRefs2="a1 a2" id="a1_a2" Z1Z2="CC" type="S" bondOrder="0.982856" bondLength="1.546291" />
  <bond atomRefs2="a1 a13" id="a1_a13" Z1Z2="CH" type="S" bondOrder="0.955844" bondLength="1.086737" />
  <bond atomRefs2="a1 a14" id="a1_a14" Z1Z2="CH" type="S" bondOrder="0.954784" bondLength="1.083667" />
  <bond atomRefs2="a1 a15" id="a1_a15" Z1Z2="CH" type="S" bondOrder="0.958291" bondLength="1.085675" />
  <bond atomRefs2="a2 a3" id="a2_a3" Z1Z2="CC" type="S" bondOrder="0.983234" bondLength="1.542496" />
  <bond atomRefs2="a4 a2" id="a4_a2" Z1Z2="CC" type="S" bondOrder="0.975982" bondLength="1.520139" />
  <bond atomRefs2="a2 a9" id="a2_a9" Z1Z2="CC" type="S" bondOrder="0.969934" bondLength="1.556868" />
  <bond atomRefs2="a3 a16" id="a3_a16" Z1Z2="CH" type="S" bondOrder="0.958177" bondLength="1.085920" />
  <bond atomRefs2="a3 a17" id="a3_a17" Z1Z2="CH" type="S" bondOrder="0.949219" bondLength="1.082274" />
  <bond atomRefs2="a3 a18" id="a3_a18" Z1Z2="CH" type="S" bondOrder="0.957154" bondLength="1.087406" />
  <bond atomRefs2="a4 a5" id="a4_a5" Z1Z2="CC" type="D" bondOrder="1.971217" bondLength="1.323390" />
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  <bond atomRefs2="a5 a6" id="a5_a6" Z1Z2="CC" type="S" bondOrder="1.019204" bondLength="1.485061" />
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  <bond atomRefs2="a12 a29" id="a12_a29" Z1Z2="CH" type="S" bondOrder="0.949335" bondLength="1.077389" />
</bondArray>
<nonBondedArray>
  <bond atomRefs2="a1 a3" id="a1_a3" Z1Z2="CC" type="U" bondOrder="-0.031035" bondLength="2.483658" />
  <bond atomRefs2="a4 a1" id="a4_a1" Z1Z2="CC" type="U" bondOrder="-0.029918" bondLength="2.463799" />
  <bond atomRefs2="a1 a6" id="a1_a6" Z1Z2="CC" type="U" bondOrder="0.000105" bondLength="4.403173" />
  <bond atomRefs2="a1 a7" id="a1_a7" Z1Z2="CC" type="U" bondOrder="0.000215" bondLength="4.275361" />
  <bond atomRefs2="a1 a9" id="a1_a9" Z1Z2="CC" type="U" bondOrder="-0.024218" bondLength="2.513668" />
  <bond atomRefs2="a1 a10" id="a1_a10" Z1Z2="CC" type="U" bondOrder="0.002348" bondLength="3.900458" />
  <bond atomRefs2="a11 a1" id="a11_a1" Z1Z2="NC" type="U" bondOrder="0.000392" bondLength="4.540540" />
  <bond atomRefs2="a1 a12" id="a1_a12" Z1Z2="CC" type="U" bondOrder="0.000468" bondLength="4.865903" />
  <bond atomRefs2="a1 a17" id="a1_a17" Z1Z2="CH" type="U" bondOrder="0.002662" bondLength="3.445720" />
  <bond atomRefs2="a1 a20" id="a1_a20" Z1Z2="CH" type="U" bondOrder="0.000405" bondLength="4.330724" />
  <bond atomRefs2="a1 a21" id="a1_a21" Z1Z2="CH" type="U" bondOrder="0.000005" bondLength="5.326002" />
  <bond atomRefs2="a1 a22" id="a1_a22" Z1Z2="CH" type="U" bondOrder="0.000034" bondLength="5.143008" />
  <bond atomRefs2="a1 a23" id="a1_a23" Z1Z2="CH" type="U" bondOrder="0.000208" bondLength="3.905232" />
  <bond atomRefs2="a1 a26" id="a1_a26" Z1Z2="CH" type="U" bondOrder="0.000398" bondLength="4.614815" />
  <bond atomRefs2="a1 a27" id="a1_a27" Z1Z2="CH" type="U" bondOrder="-0.000017" bondLength="4.134438" />
  <bond atomRefs2="a1 a28" id="a1_a28" Z1Z2="CH" type="U" bondOrder="-0.000072" bondLength="5.458540" />
  <bond atomRefs2="a1 a29" id="a1_a29" Z1Z2="CH" type="U" bondOrder="0.000020" bondLength="5.940351" />
  <bond atomRefs2="a5 a2" id="a5_a2" Z1Z2="CC" type="U" bondOrder="-0.008963" bondLength="2.614599" />
  <bond atomRefs2="a2 a8" id="a2_a8" Z1Z2="CC" type="U" bondOrder="-0.016609" bondLength="2.604001" />
  <bond atomRefs2="a2 a10" id="a2_a10" Z1Z2="CC" type="U" bondOrder="-0.020009" bondLength="2.617252" />
  <bond atomRefs2="a2 a13" id="a2_a13" Z1Z2="CH" type="U" bondOrder="-0.006944" bondLength="2.183304" />
  <bond atomRefs2="a2 a14" id="a2_a14" Z1Z2="CH" type="U" bondOrder="-0.008676" bondLength="2.197736" />
  <bond atomRefs2="a2 a15" id="a2_a15" Z1Z2="CH" type="U" bondOrder="-0.006946" bondLength="2.179720" />
  <bond atomRefs2="a2 a16" id="a2_a16" Z1Z2="CH" type="U" bondOrder="-0.006617" bondLength="2.173044" />
  <bond atomRefs2="a2 a17" id="a2_a17" Z1Z2="CH" type="U" bondOrder="-0.009665" bondLength="2.183693" />
  <bond atomRefs2="a2 a18" id="a2_a18" Z1Z2="CH" type="U" bondOrder="-0.008367" bondLength="2.183422" />
  <bond atomRefs2="a2 a19" id="a2_a19" Z1Z2="CH" type="U" bondOrder="-0.012634" bondLength="2.161951" />
  <bond atomRefs2="a2 a20" id="a2_a20" Z1Z2="CH" type="U" bondOrder="0.005588" bondLength="3.514353" />
  <bond atomRefs2="a2 a21" id="a2_a21" Z1Z2="CH" type="U" bondOrder="-0.000025" bondLength="4.374305" />
  <bond atomRefs2="a2 a22" id="a2_a22" Z1Z2="CH" type="U" bondOrder="0.000026" bondLength="4.392391" />
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  <bond atomRefs2="a13 a15" id="a13_a15" Z1Z2="HH" type="U" bondOrder="-0.011162" bondLength="1.752972" />
  <bond atomRefs2="a13 a16" id="a13_a16" Z1Z2="HH" type="U" bondOrder="0.000000" bondLength="2.951341" />
  <bond atomRefs2="a13 a17" id="a13_a17" Z1Z2="HH" type="U" bondOrder="0.000081" bondLength="3.740335" />
  <bond atomRefs2="a13 a19" id="a13_a19" Z1Z2="HH" type="U" bondOrder="0.000080" bondLength="3.673412" />
  <bond atomRefs2="a13 a20" id="a13_a20" Z1Z2="HH" type="U" bondOrder="0.000095" bondLength="5.362827" />
  <bond atomRefs2="a13 a21" id="a13_a21" Z1Z2="HH" type="U" bondOrder="0.000005" bondLength="6.207427" />
  <bond atomRefs2="a13 a22" id="a13_a22" Z1Z2="HH" type="U" bondOrder="0.000009" bondLength="5.717678" />
  <bond atomRefs2="a13 a23" id="a13_a23" Z1Z2="HH" type="U" bondOrder="0.000032" bondLength="4.066314" />
  <bond atomRefs2="a13 a24" id="a13_a24" Z1Z2="HH" type="U" bondOrder="0.000017" bondLength="3.329848" />
  <bond atomRefs2="a13 a26" id="a13_a26" Z1Z2="HH" type="U" bondOrder="0.000013" bondLength="4.648867" />
  <bond atomRefs2="a13 a27" id="a13_a27" Z1Z2="HH" type="U" bondOrder="0.000004" bondLength="4.142190" />
  <bond atomRefs2="a13 a28" id="a13_a28" Z1Z2="HH" type="U" bondOrder="0.000004" bondLength="5.846729" />
  <bond atomRefs2="a13 a29" id="a13_a29" Z1Z2="HH" type="U" bondOrder="0.000015" bondLength="6.529899" />
  <bond atomRefs2="a14 a15" id="a14_a15" Z1Z2="HH" type="U" bondOrder="-0.011038" bondLength="1.747476" />
  <bond atomRefs2="a14 a16" id="a14_a16" Z1Z2="HH" type="U" bondOrder="0.000103" bondLength="3.679158" />
  <bond atomRefs2="a14 a17" id="a14_a17" Z1Z2="HH" type="U" bondOrder="0.001267" bondLength="4.323112" />
  <bond atomRefs2="a14 a18" id="a14_a18" Z1Z2="HH" type="U" bondOrder="0.000102" bondLength="3.766816" />
  <bond atomRefs2="a14 a19" id="a14_a19" Z1Z2="HH" type="U" bondOrder="0.000045" bondLength="3.119035" />
  <bond atomRefs2="a14 a20" id="a14_a20" Z1Z2="HH" type="U" bondOrder="0.000040" bondLength="4.312799" />
  <bond atomRefs2="a14 a21" id="a14_a21" Z1Z2="HH" type="U" bondOrder="0.000000" bondLength="5.056420" />
  <bond atomRefs2="a14 a22" id="a14_a22" Z1Z2="HH" type="U" bondOrder="0.000014" bondLength="4.699422" />
  <bond atomRefs2="a14 a23" id="a14_a23" Z1Z2="HH" type="U" bondOrder="0.000012" bondLength="3.561379" />
  <bond atomRefs2="a14 a25" id="a14_a25" Z1Z2="HH" type="U" bondOrder="0.000042" bondLength="2.845907" />
  <bond atomRefs2="a14 a26" id="a14_a26" Z1Z2="HH" type="U" bondOrder="0.000000" bondLength="4.856302" />
  <bond atomRefs2="a14 a27" id="a14_a27" Z1Z2="HH" type="U" bondOrder="0.000010" bondLength="4.742501" />
  <bond atomRefs2="a14 a28" id="a14_a28" Z1Z2="HH" type="U" bondOrder="0.000003" bondLength="5.836277" />
  <bond atomRefs2="a14 a29" id="a14_a29" Z1Z2="HH" type="U" bondOrder="0.000019" bondLength="5.919146" />
  <bond atomRefs2="a15 a17" id="a15_a17" Z1Z2="HH" type="U" bondOrder="0.000106" bondLength="3.691315" />
  <bond atomRefs2="a15 a18" id="a15_a18" Z1Z2="HH" type="U" bondOrder="0.000015" bondLength="3.135056" />
  <bond atomRefs2="a15 a20" id="a15_a20" Z1Z2="HH" type="U" bondOrder="0.000013" bondLength="4.377583" />
  <bond atomRefs2="a15 a21" id="a15_a21" Z1Z2="HH" type="U" bondOrder="0.000002" bondLength="5.789710" />
  <bond atomRefs2="a15 a22" id="a15_a22" Z1Z2="HH" type="U" bondOrder="0.000003" bondLength="5.965909" />
  <bond atomRefs2="a15 a23" id="a15_a23" Z1Z2="HH" type="U" bondOrder="0.000006" bondLength="4.947391" />
  <bond atomRefs2="a15 a24" id="a15_a24" Z1Z2="HH" type="U" bondOrder="-0.000016" bondLength="3.711934" />
  <bond atomRefs2="a15 a25" id="a15_a25" Z1Z2="HH" type="U" bondOrder="0.000075" bondLength="3.570120" />
  <bond atomRefs2="a15 a26" id="a15_a26" Z1Z2="HH" type="U" bondOrder="0.000213" bondLength="5.560124" />
  <bond atomRefs2="a15 a27" id="a15_a27" Z1Z2="HH" type="U" bondOrder="-0.000001" bondLength="4.870956" />
  <bond atomRefs2="a15 a28" id="a15_a28" Z1Z2="HH" type="U" bondOrder="0.000007" bondLength="6.108103" />
  <bond atomRefs2="a15 a29" id="a15_a29" Z1Z2="HH" type="U" bondOrder="0.000001" bondLength="6.642068" />
  <bond atomRefs2="a16 a17" id="a16_a17" Z1Z2="HH" type="U" bondOrder="-0.010914" bondLength="1.750926" />
  <bond atomRefs2="a16 a18" id="a16_a18" Z1Z2="HH" type="U" bondOrder="-0.011255" bondLength="1.751966" />
  <bond atomRefs2="a16 a20" id="a16_a20" Z1Z2="HH" type="U" bondOrder="0.000005" bondLength="4.484888" />
  <bond atomRefs2="a16 a21" id="a16_a21" Z1Z2="HH" type="U" bondOrder="0.000002" bondLength="5.990583" />
  <bond atomRefs2="a16 a22" id="a16_a22" Z1Z2="HH" type="U" bondOrder="0.000011" bondLength="6.457893" />
  <bond atomRefs2="a16 a23" id="a16_a23" Z1Z2="HH" type="U" bondOrder="0.000184" bondLength="5.566993" />
  <bond atomRefs2="a16 a24" id="a16_a24" Z1Z2="HH" type="U" bondOrder="0.000008" bondLength="4.868804" />
  <bond atomRefs2="a16 a25" id="a16_a25" Z1Z2="HH" type="U" bondOrder="0.000127" bondLength="3.736976" />
  <bond atomRefs2="a16 a26" id="a16_a26" Z1Z2="HH" type="U" bondOrder="0.000012" bondLength="5.026457" />
  <bond atomRefs2="a16 a27" id="a16_a27" Z1Z2="HH" type="U" bondOrder="-0.000061" bondLength="3.680402" />
  <bond atomRefs2="a16 a28" id="a16_a28" Z1Z2="HH" type="U" bondOrder="0.000000" bondLength="4.954989" />
  <bond atomRefs2="a16 a29" id="a16_a29" Z1Z2="HH" type="U" bondOrder="0.000001" bondLength="6.214016" />
  <bond atomRefs2="a17 a18" id="a17_a18" Z1Z2="HH" type="U" bondOrder="-0.010083" bondLength="1.763773" />
  <bond atomRefs2="a17 a19" id="a17_a19" Z1Z2="HH" type="U" bondOrder="0.000115" bondLength="2.969778" />
  <bond atomRefs2="a17 a20" id="a17_a20" Z1Z2="HH" type="U" bondOrder="0.000043" bondLength="4.270705" />
  <bond atomRefs2="a17 a21" id="a17_a21" Z1Z2="HH" type="U" bondOrder="0.000015" bondLength="5.273013" />
  <bond atomRefs2="a17 a22" id="a17_a22" Z1Z2="HH" type="U" bondOrder="0.000031" bondLength="5.665343" />
  <bond atomRefs2="a17 a23" id="a17_a23" Z1Z2="HH" type="U" bondOrder="0.000005" bondLength="4.969966" />
  <bond atomRefs2="a17 a24" id="a17_a24" Z1Z2="HH" type="U" bondOrder="0.000004" bondLength="4.716764" />
  <bond atomRefs2="a17 a25" id="a17_a25" Z1Z2="HH" type="U" bondOrder="0.000015" bondLength="3.352985" />
  <bond atomRefs2="a17 a26" id="a17_a26" Z1Z2="HH" type="U" bondOrder="-0.000190" bondLength="3.779945" />
  <bond atomRefs2="a17 a28" id="a17_a28" Z1Z2="HH" type="U" bondOrder="0.000000" bondLength="3.323138" />
  <bond atomRefs2="a17 a29" id="a17_a29" Z1Z2="HH" type="U" bondOrder="0.000134" bondLength="4.914130" />
  <bond atomRefs2="a18 a19" id="a18_a19" Z1Z2="HH" type="U" bondOrder="0.000087" bondLength="3.682342" />
  <bond atomRefs2="a18 a20" id="a18_a20" Z1Z2="HH" type="U" bondOrder="0.000117" bondLength="5.378616" />
  <bond atomRefs2="a18 a21" id="a18_a21" Z1Z2="HH" type="U" bondOrder="0.000006" bondLength="6.289718" />
  <bond atomRefs2="a18 a22" id="a18_a22" Z1Z2="HH" type="U" bondOrder="0.000019" bondLength="6.139683" />
  <bond atomRefs2="a18 a23" id="a18_a23" Z1Z2="HH" type="U" bondOrder="0.000000" bondLength="4.760494" />
  <bond atomRefs2="a18 a24" id="a18_a24" Z1Z2="HH" type="U" bondOrder="-0.000000" bondLength="4.574977" />
  <bond atomRefs2="a18 a26" id="a18_a26" Z1Z2="HH" type="U" bondOrder="0.000021" bondLength="3.889901" />
  <bond atomRefs2="a18 a28" id="a18_a28" Z1Z2="HH" type="U" bondOrder="0.000005" bondLength="4.467863" />
  <bond atomRefs2="a18 a29" id="a18_a29" Z1Z2="HH" type="U" bondOrder="0.000017" bondLength="5.949580" />
  <bond atomRefs2="a19 a21" id="a19_a21" Z1Z2="HH" type="U" bondOrder="0.000748" bondLength="4.167471" />
  <bond atomRefs2="a19 a22" id="a19_a22" Z1Z2="HH" type="U" bondOrder="0.000009" bondLength="5.231059" />
  <bond atomRefs2="a19 a23" id="a19_a23" Z1Z2="HH" type="U" bondOrder="0.000001" bondLength="5.151039" />
  <bond atomRefs2="a19 a24" id="a19_a24" Z1Z2="HH" type="U" bondOrder="-0.000002" bondLength="3.944769" />
  <bond atomRefs2="a19 a25" id="a19_a25" Z1Z2="HH" type="U" bondOrder="0.000560" bondLength="4.268999" />
  <bond atomRefs2="a19 a26" id="a19_a26" Z1Z2="HH" type="U" bondOrder="0.000091" bondLength="5.320617" />
  <bond atomRefs2="a19 a27" id="a19_a27" Z1Z2="HH" type="U" bondOrder="0.000007" bondLength="4.558753" />
  <bond atomRefs2="a19 a28" id="a19_a28" Z1Z2="HH" type="U" bondOrder="0.000001" bondLength="4.870504" />
  <bond atomRefs2="a19 a29" id="a19_a29" Z1Z2="HH" type="U" bondOrder="0.000041" bondLength="5.257328" />
  <bond atomRefs2="a20 a22" id="a20_a22" Z1Z2="HH" type="U" bondOrder="0.000345" bondLength="4.214332" />
  <bond atomRefs2="a20 a23" id="a20_a23" Z1Z2="HH" type="U" bondOrder="-0.000005" bondLength="5.174817" />
  <bond atomRefs2="a20 a24" id="a20_a24" Z1Z2="HH" type="U" bondOrder="0.000045" bondLength="4.064289" />
  <bond atomRefs2="a20 a25" id="a20_a25" Z1Z2="HH" type="U" bondOrder="0.000007" bondLength="5.227272" />
  <bond atomRefs2="a20 a26" id="a20_a26" Z1Z2="HH" type="U" bondOrder="0.000004" bondLength="5.515445" />
  <bond atomRefs2="a20 a27" id="a20_a27" Z1Z2="HH" type="U" bondOrder="0.000001" bondLength="5.258271" />
  <bond atomRefs2="a20 a28" id="a20_a28" Z1Z2="HH" type="U" bondOrder="0.000037" bondLength="4.558046" />
  <bond atomRefs2="a20 a29" id="a20_a29" Z1Z2="HH" type="U" bondOrder="0.000109" bondLength="4.081605" />
  <bond atomRefs2="a21 a23" id="a21_a23" Z1Z2="HH" type="U" bondOrder="0.000399" bondLength="4.269399" />
  <bond atomRefs2="a21 a24" id="a21_a24" Z1Z2="HH" type="U" bondOrder="0.000018" bondLength="3.708179" />
  <bond atomRefs2="a21 a25" id="a21_a25" Z1Z2="HH" type="U" bondOrder="0.000011" bondLength="5.259550" />
  <bond atomRefs2="a21 a26" id="a21_a26" Z1Z2="HH" type="U" bondOrder="0.000061" bondLength="4.808713" />
  <bond atomRefs2="a21 a27" id="a21_a27" Z1Z2="HH" type="U" bondOrder="0.000110" bondLength="5.267906" />
  <bond atomRefs2="a21 a28" id="a21_a28" Z1Z2="HH" type="U" bondOrder="0.000151" bondLength="4.005248" />
  <bond atomRefs2="a22 a25" id="a22_a25" Z1Z2="HH" type="U" bondOrder="0.000487" bondLength="4.222721" />
  <bond atomRefs2="a22 a26" id="a22_a26" Z1Z2="HH" type="U" bondOrder="0.000117" bondLength="3.615210" />
  <bond atomRefs2="a22 a27" id="a22_a27" Z1Z2="HH" type="U" bondOrder="-0.000001" bondLength="4.780705" />
  <bond atomRefs2="a22 a28" id="a22_a28" Z1Z2="HH" type="U" bondOrder="0.000397" bondLength="4.065370" />
  <bond atomRefs2="a23 a24" id="a23_a24" Z1Z2="HH" type="U" bondOrder="-0.012265" bondLength="1.739077" />
  <bond atomRefs2="a23 a27" id="a23_a27" Z1Z2="HH" type="U" bondOrder="0.000143" bondLength="3.730314" />
  <bond atomRefs2="a23 a28" id="a23_a28" Z1Z2="HH" type="U" bondOrder="0.000095" bondLength="4.282309" />
  <bond atomRefs2="a23 a29" id="a23_a29" Z1Z2="HH" type="U" bondOrder="0.000059" bondLength="3.873860" />
  <bond atomRefs2="a24 a26" id="a24_a26" Z1Z2="HH" type="U" bondOrder="0.000084" bondLength="3.678271" />
  <bond atomRefs2="a24 a27" id="a24_a27" Z1Z2="HH" type="U" bondOrder="0.000589" bondLength="4.303628" />
  <bond atomRefs2="a24 a28" id="a24_a28" Z1Z2="HH" type="U" bondOrder="0.000016" bondLength="4.816508" />
  <bond atomRefs2="a24 a29" id="a24_a29" Z1Z2="HH" type="U" bondOrder="0.000260" bondLength="4.304451" />
  <bond atomRefs2="a25 a28" id="a25_a28" Z1Z2="HH" type="U" bondOrder="0.000899" bondLength="4.123204" />
  <bond atomRefs2="a25 a29" id="a25_a29" Z1Z2="HH" type="U" bondOrder="0.000009" bondLength="4.823618" />
  <bond atomRefs2="a26 a27" id="a26_a27" Z1Z2="HH" type="U" bondOrder="-0.014059" bondLength="1.747591" />
  <bond atomRefs2="a26 a29" id="a26_a29" Z1Z2="HH" type="U" bondOrder="0.000215" bondLength="3.303204" />
  <bond atomRefs2="a27 a29" id="a27_a29" Z1Z2="HH" type="U" bondOrder="0.000419" bondLength="4.050060" />
</nonBondedArray>
</molecule>
<module dictRef="retrievium:chemicalIdentifiers">
<propertyList>
<property dictRef="retrievium:inputSMILES">
  <scalar dataType="xsd:string">CC1(C)C=CC2C3CC1CNC23</scalar>
</property>
<property dictRef="retrievium:finalCanonicalSMILES">
  <scalar dataType="xsd:string">CC1(C)CC[C@H]2[C@H]3C[C@@H]1CN[C@@H]23</scalar>
</property>
<property dictRef="retrievium:finalIsomericSMILES">
  <scalar dataType="xsd:string">CC1(C)CC[C@H]2[C@H]3C[C@@H]1CN[C@@H]23</scalar>
</property>
<property dictRef="retrievium:finalStdInChIKey">
  <scalar dataType="xsd:string">InChIKey=WXBLMQGZGARZMW-RGOKHQFPSA-N</scalar>
</property>
<property dictRef="retrievium:finalStdInChI">
  <scalar dataType="xsd:string">InChI=1S/C11H19N/c1-11(2)4-3-8-9-5-7(11)6-12-10(8)9/h7-10,12H,3-6H2,1-2H3/t7-,8+,9-,10+/m1/s1</scalar>
</property>
<property dictRef="retrievium:finalInChI">
  <scalar dataType="xsd:string">InChI=1/C11H19N/c1-11(2)4-3-8-9-5-7(11)6-12-10(8)9/h7-10,12H,3-6H2,1-2H3/t7-,8+,9-,10+/m1/s1</scalar>
</property>
</propertyList>
</module> <!-- End of retrievium:chemicalIdentifiers -->
<module dictRef="cc:QMEnergies">
<propertyList>
<property dictRef="cc:kineticEnergy">
  <scalar dataType="xsd:double" units="nonSI:hartree">4.805416744903D+02</scalar>
</property>
<property dictRef="cc:VneEnergy">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2.661426182539D+03</scalar>
</property>
<property dictRef="cc:nucRepulsion">
  <scalar dataType="xsd:double" units="nonSI:hartree">770.5059761057</scalar>
</property>
<property dictRef="cc:HF">
  <scalar dataType="xsd:double" units="nonSI:hartree">-480.8291461</scalar>
</property>
</propertyList>
</module> <!-- End of cc:QMEnergies -->
<propertyList>
<property dictRef="cc:electronicstate">
  <scalar dataType="xsd:string">1-A</scalar>
</property>
<property dictRef="cc:spatialExtent">
  <scalar dataType="xsd:double" units="nonSI:bohr2">1735.4411</scalar>
</property>
</propertyList>
<module dictRef="cc:orbitals">
<propertyList>
<property dictRef="cc:numoccOrb">
  <scalar dataType="xsd:integer" units="SI:none">45</scalar>
</property>
<property dictRef="cc:numVirtOrb">
  <scalar dataType="xsd:integer" units="SI:none">169</scalar>
</property>
<property dictRef="cc:numOrbitals">
  <scalar dataType="xsd:integer" units="SI:none">214</scalar>
</property>
<table tableType="columnBased" rows="214" columns="3">
<arrayList>
  <array delimiter="|" dataType="xsd:string" dictRef="cc:occSymmmetry" size="45">|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|</array>
  <array dataType="xsd:double" dictRef="cc:occEigenvalues" units="nonSI:hartree" size="45">-15.53651 -11.24883 -11.23870 -11.23101 -11.21995 -11.21987 -11.21498 -11.21386 -11.21033 -11.20577 -11.20330 -11.20025 -1.22933 -1.12005 -1.10496 -1.03518 -0.98915 -0.92863 -0.90643 -0.85122 -0.83735 -0.77775 -0.71595 -0.71387 -0.66850 -0.64811 -0.61869 -0.60675 -0.59641 -0.57743 -0.57192 -0.55942 -0.54934 -0.53713 -0.52061 -0.50417 -0.48979 -0.47856 -0.45704 -0.44740 -0.43420 -0.42901 -0.39591 -0.33961 -0.30963</array>
  <array delimiter="|" dataType="xsd:string" dictRef="cc:virtSymmmetry" size="169">|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|</array>
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</module> <!-- End of cc:orbitals -->
<module dictRef="cc:moments">
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<property dictRef="cc:hexadecapole_Moment">
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<arrayList>
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</table>
</property>
</propertyList>
</module> <!-- End of cc:moments -->
</module> <!-- End of cc:finalization -->
</module> <!-- End of cc:job -->
<module dictRef="cc:job" id="frequencies">
<module id="finalization" dictRef="cc:finalization">
<module dictRef="cc:frequencyAnalysis">
<propertyList>
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  <array dataType="xsd:double" dictRef="cc:redmass" units="nonSI:dalton" size="81">2.9218 3.1954 1.1937 2.7589 2.3048 1.9501 1.4284 2.4745 2.2704 2.8690 2.2143 2.4881 3.3798 2.2397 3.8901 2.9172 3.5948 2.2834 2.5392 2.1904 3.6364 1.6822 2.8508 2.6278 2.2669 2.1479 1.6746 2.0559 1.8424 1.9641 1.2761 1.3593 2.2044 1.4610 1.6660 1.6119 1.8481 1.6066 1.4289 2.3069 1.8658 1.5410 1.3048 1.3169 1.2393 1.7386 1.5038 1.4642 1.5040 1.4817 1.5676 1.2578 1.4008 1.3287 1.4149 2.0775 1.0552 1.0984 1.0756 1.3841 1.0788 1.0896 1.1180 7.1468 1.0763 1.0797 1.0403 1.0476 1.0683 1.1014 1.0961 1.1010 1.0882 1.0978 1.0854 1.0987 1.0898 1.0895 1.0924 1.0934 1.0764</array>
  <array dataType="xsd:double" dictRef="cc:forceconst" units="nonSI:mdyn.Angstrom-1" size="81">0.0161 0.0765 0.0487 0.1259 0.1211 0.1119 0.0950 0.2166 0.2136 0.2783 0.2362 0.3297 0.5465 0.4014 0.9074 0.7656 0.9714 0.7500 0.9554 0.8981 1.5689 0.7352 1.3796 1.3831 1.2304 1.2670 1.0344 1.2851 1.1980 1.3246 0.9469 1.0366 1.6925 1.1489 1.3945 1.3766 1.5890 1.4838 1.3539 2.2229 1.8699 1.6245 1.4176 1.4478 1.4418 2.1288 1.8859 1.9023 2.0280 2.0258 2.1614 1.7796 1.9963 1.9284 2.1169 3.1807 1.6622 1.7408 1.7154 2.2161 1.7398 1.7758 1.8691 15.0965 6.1521 6.4599 6.2560 6.3268 6.4893 6.8490 6.8305 6.8923 6.8731 6.9787 6.9287 7.0464 7.0135 7.0154 7.1047 7.1671 9.2222</array>
  <array dataType="xsd:double" dictRef="cc:irintensity" units="nonSI:km.mol-1" size="81">0.1168 2.2988 1.0344 0.0356 1.8868 0.3283 0.1501 2.6762 0.1301 1.5546 0.1383 4.6148 4.6721 24.9237 1.6019 5.2545 1.7305 22.6726 26.2096 18.1743 7.1814 29.7992 9.5475 2.0010 4.8232 2.9185 0.6129 3.1313 1.5339 0.6217 0.3803 2.3264 16.3144 2.6271 3.5433 5.6915 5.1848 5.9196 2.8482 7.0547 6.0839 2.0172 3.3385 5.7631 0.4928 10.9855 2.7732 11.8727 1.3426 10.2525 2.0198 4.0927 5.3598 5.0721 7.0462 15.8131 0.1776 0.4830 3.7401 5.2365 6.4747 7.2617 2.9628 4.1476 102.3461 6.6940 19.5446 43.1205 107.2104 7.2790 26.5431 82.1591 55.0535 43.0901 25.0476 28.6693 13.6368 11.1558 96.8617 72.2432 3.8854</array>
  <array dataType="xsd:double" dictRef="cc:ramanActive" units="nonSI:Angstrom4.amu-1" size="81">0.2088 1.2866 0.5846 1.3722 1.6839 1.5278 0.9842 2.1878 0.4138 2.1562 0.9668 0.7739 1.0595 1.2499 4.1289 1.1515 17.2608 2.0660 5.4159 6.7616 5.3113 6.8104 12.2566 2.9432 2.1391 5.3840 5.0330 4.0399 7.1395 6.1983 3.6728 4.2866 9.9670 2.5014 1.9959 3.6039 7.7631 4.7035 3.9221 8.8427 7.5775 7.3040 6.5762 6.3097 9.0391 3.4188 2.5752 2.1055 1.1528 3.8557 7.2388 0.7347 3.1408 4.4312 5.2756 9.9717 4.4895 23.8724 5.9571 11.3514 22.9248 6.0559 6.2550 51.7115 84.4724 27.6728 10.8432 62.7667 238.3629 17.7576 45.7686 102.4981 79.7848 52.3412 49.7371 46.3467 92.8972 78.8461 120.4959 291.2684 118.9486</array>
  <array dataType="xsd:double" dictRef="cc:depolarP" units="nonSI:amu" size="81">0.7118 0.6908 0.7500 0.7203 0.6506 0.7459 0.3598 0.5738 0.6566 0.7476 0.6012 0.5220 0.5576 0.7253 0.1603 0.7440 0.0086 0.5434 0.6666 0.7414 0.2153 0.7234 0.2439 0.5502 0.2478 0.4820 0.7033 0.6963 0.6537 0.5602 0.7428 0.7067 0.5598 0.6742 0.6477 0.7352 0.7257 0.7088 0.7476 0.7343 0.6550 0.7500 0.5970 0.4155 0.7006 0.6416 0.2516 0.4961 0.6559 0.4478 0.7356 0.7338 0.5601 0.6371 0.7498 0.1517 0.7469 0.7457 0.6562 0.6013 0.7455 0.5695 0.3932 0.2149 0.3259 0.5992 0.0790 0.1985 0.0872 0.6454 0.5365 0.7315 0.3749 0.6265 0.5370 0.6260 0.6190 0.6513 0.5418 0.0947 0.2997</array>
  <array dataType="xsd:double" dictRef="cc:depolarU" units="nonSI:amu" size="81">0.8316 0.8171 0.8571 0.8374 0.7883 0.8544 0.5292 0.7292 0.7927 0.8556 0.7510 0.6859 0.7159 0.8408 0.2763 0.8532 0.0170 0.7041 0.7999 0.8515 0.3543 0.8395 0.3922 0.7098 0.3971 0.6505 0.8258 0.8210 0.7906 0.7181 0.8524 0.8281 0.7178 0.8054 0.7862 0.8474 0.8410 0.8296 0.8556 0.8468 0.7916 0.8571 0.7476 0.5871 0.8239 0.7817 0.4020 0.6632 0.7922 0.6186 0.8477 0.8465 0.7181 0.7783 0.8570 0.2634 0.8551 0.8543 0.7924 0.7510 0.8542 0.7257 0.5644 0.3538 0.4916 0.7493 0.1464 0.3312 0.1604 0.7845 0.6984 0.8449 0.5454 0.7703 0.6988 0.7700 0.7647 0.7888 0.7028 0.1729 0.4611</array>
</arrayList>
</table>
</property>
</propertyList>
</module> <!-- End of cc:frequencyAnalysis -->
<module dictRef="cc:thermochemistry">
<parameterList>
<parameter dictRef="cc:temperature">
  <scalar dataType="xsd:double" units="SI:K">298.150</scalar>
</parameter>
<parameter dictRef="cc:pressure">
  <scalar dataType="xsd:double" units="nonSI:atm">1.00000</scalar>
</parameter>
<parameter dictRef="cc:isotopes" cmlx:templateRef="mass">
<table tableType="columnBased" rows="29" columns="3">
<arrayList>
  <array dataType="xsd:integer" dictRef="cc:serial" units="SI:none" size="29">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</array>
  <array dataType="xsd:integer" dictRef="g:elementType" units="SI:none" size="29">6 6 6 6 6 6 6 6 6 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
  <array dataType="xsd:double" dictRef="cc:atomicmass" units="nonSI:dalton" size="29">12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
</arrayList>
</table>
</parameter>
</parameterList>
<module dictRef="cc:momentsofInertia">
<propertyList>
<property dictRef="cc:eigenvalues">
  <array dataType="xsd:double" units="nonSI:a.u." size="3">1210.17656 1920.49296 2110.08107</array>
</property>
<property dictRef="cc:eigenvectors">
  <matrix rows="3" columns="3" dataType="xsd:double">0.99999 0.00137 0.00461 -0.00144 0.99990 0.01415 -0.00459 -0.01415 0.99989</matrix>
</property>
</propertyList>
</module> <!-- End of cc:momentsofInertia -->
<propertyList>
<property dictRef="cc:RotSymNum">
  <scalar dataType="xsd:integer" units="SI:none">1</scalar>
</property>
<property dictRef="cc:rotationalTemperatures">
  <array dataType="xsd:double" units="SI:K" size="3">0.07157 0.04510 0.04105</array>
</property>
<property dictRef="cc:rotationalConstants">
  <array dataType="xsd:double" units="SI:GHz" size="3">1.49130 0.93973 0.85529</array>
</property>
<property dictRef="cc:vibrationalTemperatures">
  <array dataType="xsd:double" units="SI:K" size="81">139.10 290.10 378.46 400.41 429.59 449.08 483.43 554.56 574.88 583.80 612.22 682.35 753.75 793.55 905.27 960.26 974.40 1074.28 1149.76 1200.24 1231.22 1239.14 1303.96 1359.87 1380.92 1439.64 1473.16 1481.97 1511.50 1539.31 1614.60 1636.85 1642.41 1662.22 1714.92 1732.18 1738.08 1801.38 1824.59 1840.02 1876.49 1924.51 1953.76 1965.38 2021.77 2074.12 2099.12 2136.54 2176.60 2191.72 2200.99 2229.51 2237.69 2258.16 2292.73 2319.30 2352.55 2359.74 2367.14 2371.81 2380.31 2392.99 2423.68 2724.27 4481.36 4584.82 4596.66 4606.47 4619.76 4674.24 4679.08 4689.73 4710.75 4725.92 4735.78 4746.99 4755.21 4756.54 4780.13 4798.94 5486.56</array>
</property>
<property dictRef="cc:Energy_ZPVE">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.282349</scalar>
</property>
<property dictRef="cc:thermalCorrectionToEnergy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.291815</scalar>
</property>
<property dictRef="cc:thermalCorrectionToEnthalpy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.292760</scalar>
</property>
<property dictRef="cc:thermalCorrectionToGibbsEnergy">
  <scalar dataType="xsd:double" units="nonSI:hartree">0.248489</scalar>
</property>
<property dictRef="cc:Energy_0K">
  <scalar dataType="xsd:double" units="nonSI:hartree">-480.546798</scalar>
</property>
<property dictRef="cc:Energy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-480.537331</scalar>
</property>
<property dictRef="cc:Enthalpy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-480.536386</scalar>
</property>
<property dictRef="cc:GibbsEnergy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree">-480.580657</scalar>
</property>
<property dictRef="cc:Entropy_T">
  <scalar dataType="xsd:double" units="nonSI:hartree.K-1">1.484857D-04</scalar>
</property>
</propertyList>
</module> <!-- End of cc:thermochemistry -->
</module> <!-- End of cc:finalization -->
</module> <!-- End of cc:job -->
<module dictRef="cc:job" id="retrievium">
<module dictRef="cc:environment">
<parameterList>
<parameter dictRef="cc:program">
  <scalar dataType="xsd:string">MUNgauss</scalar>
</parameter>
<parameter dictRef="cc:programVersion">
  <scalar dataType="xsd:string">RevisionA2.1</scalar>
</parameter>
<parameter dictRef="cc:Owner">
  <scalar dataType="xsd:string">retrievium</scalar>
</parameter>
</parameterList>
<propertyList>
<property dictRef="cc:runDate">
  <scalar dataType="xsd:runDate">28-Jul-2022</scalar>
</property>
</propertyList>
</module> <!-- End of cc:environment -->
<module id="initialization" dictRef="cc:initialization">
<parameterList>
<parameter dictRef="cc:title">
  <scalar dataType="xsd:string" cmlx:templateRef="title">GDB_13 Smiles: CC1(C)C=CC2C3CC1CNC23</scalar>
</parameter>
<parameter dictRef="cc:method">
  <scalar dataType="xsd:string">RHF</scalar>
</parameter>
<parameter dictRef="cc:basisSetLabel">
  <scalar dataType="xsd:string">6-31G(d)</scalar>
</parameter>
<parameter dictRef="cc:polarization">
  <scalar dataType="xsd:string">(6D,10F)</scalar>
</parameter>
</parameterList>
<formula formalCharge="0" concise="C 11 H 17 N 1" />
</module> <!-- end of cc:initialization -->
<module id="finalization" dictRef="cc:finalization">
<molecule id="final" cmlx:templateRef="atom" orientation="input" spinMultiplicity="1" formalCharge="0">
<formula formalCharge="0" concise="C 11 H 17 N 1" />
<property dictRef="cc:PointGroup">
  <scalar dataType="xsd:string">C1</scalar>
</property>
<atomArray>
  <atom id="a1" elementType="C" x3="2.5290884226" y3="-0.5570299696" z3="0.8501205805" />
  <atom id="a2" elementType="C" x3="1.4215301606" y3="-0.0744925389" z3="-0.1150150499" />
  <atom id="a3" elementType="C" x3="2.1224413443" y3="0.6582344146" z3="-1.2773956637" />
  <atom id="a4" elementType="C" x3="0.7678484525" y3="-1.3180678469" z3="-0.6955699093" />
  <atom id="a5" elementType="C" x3="-0.4668083673" y3="-1.7940456856" z3="-0.6748725488" />
  <atom id="a6" elementType="C" x3="-1.7171513752" y3="-1.2507938070" z3="-0.0858685618" />
  <atom id="a7" elementType="C" x3="-1.7317753713" y3="-0.2770888634" z3="1.0631631707" />
  <atom id="a8" elementType="C" x3="-0.4417123598" y3="0.2258633687" z3="1.6791242413" />
  <atom id="a9" elementType="C" x3="0.4936485674" y3="0.9057408199" z3="0.6608818540" />
  <atom id="a10" elementType="C" x3="-0.3648081771" y3="1.8362942428" z3="-0.2038870046" />
  <atom id="a11" elementType="N" x3="-1.2736317681" y3="1.0668368525" z3="-1.0257481869" />
  <atom id="a12" elementType="C" x3="-2.1407635341" y3="0.1859505743" z3="-0.2976912926" />
  <atom id="a13" elementType="H" x3="3.1177135784" y3="0.2814063536" z3="1.2128084970" />
  <atom id="a14" elementType="H" x3="2.1242350383" y3="-1.0811741515" z3="1.7078511074" />
  <atom id="a15" elementType="H" x3="3.2059748865" y3="-1.2388606819" z3="0.3445298944" />
  <atom id="a16" elementType="H" x3="2.8853753022" y3="0.0234226145" z3="-1.7180402858" />
  <atom id="a17" elementType="H" x3="1.4210391093" y3="0.9208889341" z3="-2.0586532985" />
  <atom id="a18" elementType="H" x3="2.6133389267" y3="1.5638595038" z3="-0.9290938919" />
  <atom id="a19" elementType="H" x3="1.4846628897" y3="-1.9287376347" z3="-1.2248887019" />
  <atom id="a20" elementType="H" x3="-0.6136448129" y3="-2.7314294359" z3="-1.1871286731" />
  <atom id="a21" elementType="H" x3="-2.5221196444" y3="-1.9668208156" z3="-0.0794380718" />
  <atom id="a22" elementType="H" x3="-2.5284982316" y3="-0.4237089463" z3="1.7740126068" />
  <atom id="a23" elementType="H" x3="-0.7000405048" y3="0.9626021645" z3="2.4357702737" />
  <atom id="a24" elementType="H" x3="0.0572281568" y3="-0.5848118498" z3="2.1981937297" />
  <atom id="a25" elementType="H" x3="1.1621663700" y3="1.5531179121" z3="1.2239949758" />
  <atom id="a26" elementType="H" x3="-0.8873688731" y3="2.5219484870" z3="0.4703479441" />
  <atom id="a27" elementType="H" x3="0.2518138776" y3="2.4443331681" z3="-0.8526465952" />
  <atom id="a28" elementType="H" x3="-1.7956749381" y3="1.6465837652" z3="-1.6471117850" />
  <atom id="a29" elementType="H" x3="-3.1924169255" y3="0.3489797515" z3="-0.4656634548" />
</atomArray>
<bondArray>
  <bond atomRefs2="a1 a2" id="a1_a2" Z1Z2="CC" type="S" bondOrder="0.982856" bondLength="1.546291" />
  <bond atomRefs2="a1 a13" id="a1_a13" Z1Z2="CH" type="S" bondOrder="0.955844" bondLength="1.086737" />
  <bond atomRefs2="a1 a14" id="a1_a14" Z1Z2="CH" type="S" bondOrder="0.954784" bondLength="1.083667" />
  <bond atomRefs2="a1 a15" id="a1_a15" Z1Z2="CH" type="S" bondOrder="0.958291" bondLength="1.085675" />
  <bond atomRefs2="a2 a3" id="a2_a3" Z1Z2="CC" type="S" bondOrder="0.983234" bondLength="1.542496" />
  <bond atomRefs2="a4 a2" id="a4_a2" Z1Z2="CC" type="S" bondOrder="0.975982" bondLength="1.520139" />
  <bond atomRefs2="a2 a9" id="a2_a9" Z1Z2="CC" type="S" bondOrder="0.969934" bondLength="1.556868" />
  <bond atomRefs2="a3 a16" id="a3_a16" Z1Z2="CH" type="S" bondOrder="0.958177" bondLength="1.085920" />
  <bond atomRefs2="a3 a17" id="a3_a17" Z1Z2="CH" type="S" bondOrder="0.949219" bondLength="1.082274" />
  <bond atomRefs2="a3 a18" id="a3_a18" Z1Z2="CH" type="S" bondOrder="0.957154" bondLength="1.087406" />
  <bond atomRefs2="a4 a5" id="a4_a5" Z1Z2="CC" type="D" bondOrder="1.971217" bondLength="1.323390" />
  <bond atomRefs2="a4 a19" id="a4_a19" Z1Z2="CH" type="S" bondOrder="0.945994" bondLength="1.080240" />
  <bond atomRefs2="a5 a6" id="a5_a6" Z1Z2="CC" type="S" bondOrder="1.019204" bondLength="1.485061" />
  <bond atomRefs2="a5 a20" id="a5_a20" Z1Z2="CH" type="S" bondOrder="0.951082" bondLength="1.078265" />
  <bond atomRefs2="a6 a7" id="a6_a7" Z1Z2="CC" type="S" bondOrder="0.908131" bondLength="1.506184" />
  <bond atomRefs2="a6 a12" id="a6_a12" Z1Z2="CC" type="S" bondOrder="0.892917" bondLength="1.512796" />
  <bond atomRefs2="a6 a21" id="a6_a21" Z1Z2="CH" type="S" bondOrder="0.951493" bondLength="1.077362" />
  <bond atomRefs2="a7 a8" id="a7_a8" Z1Z2="CC" type="S" bondOrder="0.980899" bondLength="1.515464" />
  <bond atomRefs2="a7 a12" id="a7_a12" Z1Z2="CC" type="S" bondOrder="0.958277" bondLength="1.494524" />
  <bond atomRefs2="a7 a22" id="a7_a22" Z1Z2="CH" type="S" bondOrder="0.949003" bondLength="1.077762" />
  <bond atomRefs2="a8 a9" id="a8_a9" Z1Z2="CC" type="S" bondOrder="0.973227" bondLength="1.540763" />
  <bond atomRefs2="a8 a23" id="a8_a23" Z1Z2="CH" type="S" bondOrder="0.956754" bondLength="1.087212" />
  <bond atomRefs2="a8 a24" id="a8_a24" Z1Z2="CH" type="S" bondOrder="0.951595" bondLength="1.084237" />
  <bond atomRefs2="a9 a10" id="a9_a10" Z1Z2="CC" type="S" bondOrder="0.979441" bondLength="1.533200" />
  <bond atomRefs2="a9 a25" id="a9_a25" Z1Z2="CH" type="S" bondOrder="0.956693" bondLength="1.087708" />
  <bond atomRefs2="a11 a10" id="a11_a10" Z1Z2="NC" type="S" bondOrder="0.921208" bondLength="1.446887" />
  <bond atomRefs2="a10 a26" id="a10_a26" Z1Z2="CH" type="S" bondOrder="0.951962" bondLength="1.094433" />
  <bond atomRefs2="a10 a27" id="a10_a27" Z1Z2="CH" type="S" bondOrder="0.958382" bondLength="1.082046" />
  <bond atomRefs2="a11 a12" id="a11_a12" Z1Z2="NC" type="S" bondOrder="0.950618" bondLength="1.434554" />
  <bond atomRefs2="a11 a28" id="a11_a28" Z1Z2="NH" type="S" bondOrder="0.848494" bondLength="0.997361" />
  <bond atomRefs2="a12 a29" id="a12_a29" Z1Z2="CH" type="S" bondOrder="0.949335" bondLength="1.077389" />
</bondArray>
<nonBondedArray>
  <bond atomRefs2="a1 a3" id="a1_a3" Z1Z2="CC" type="U" bondOrder="-0.031035" bondLength="2.483658" />
  <bond atomRefs2="a4 a1" id="a4_a1" Z1Z2="CC" type="U" bondOrder="-0.029918" bondLength="2.463799" />
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<atomTypeList>
  <atomType elementType="C" type="40" valence="4" count="1" />
  <atomType elementType="C" type="39" valence="4" count="1" />
  <atomType elementType="C" type="35" valence="4" count="3" />
  <atomType elementType="C" type="29" valence="4" count="1" />
  <atomType elementType="C" type="25" valence="4" count="1" />
  <atomType elementType="C" type="19" valence="3" count="2" />
  <atomType elementType="C" type="10" valence="4" count="2" />
  <atomType elementType="H" type="5" valence="1" count="1" />
  <atomType elementType="H" type="4" valence="1" count="16" />
  <atomType elementType="N" type="19" valence="3" count="1" />
</atomTypeList>
</property>
<property dictRef="retrievium:Energy_nuclear_atomic">
<energy_nuclear_atomicList>
    <nuclear_atomic id="a11" elementType="N" energy="59.777285" />
    <nuclear_atomic id="a2" elementType="C" energy="57.418279" />
    <nuclear_atomic id="a9" elementType="C" energy="57.391897" />
    <nuclear_atomic id="a12" elementType="C" energy="53.475027" />
    <nuclear_atomic id="a7" elementType="C" energy="53.286259" />
    <nuclear_atomic id="a4" elementType="C" energy="53.080584" />
    <nuclear_atomic id="a10" elementType="C" energy="52.643097" />
    <nuclear_atomic id="a8" elementType="C" energy="52.593777" />
    <nuclear_atomic id="a6" elementType="C" energy="52.443131" />
    <nuclear_atomic id="a5" elementType="C" energy="50.904402" />
    <nuclear_atomic id="a3" elementType="C" energy="46.027949" />
    <nuclear_atomic id="a1" elementType="C" energy="45.003508" />
    <nuclear_atomic id="a25" elementType="H" energy="8.840755" />
    <nuclear_atomic id="a24" elementType="H" energy="8.661915" />
    <nuclear_atomic id="a27" elementType="H" energy="8.397693" />
    <nuclear_atomic id="a26" elementType="H" energy="8.302655" />
    <nuclear_atomic id="a28" elementType="H" energy="8.250518" />
    <nuclear_atomic id="a17" elementType="H" energy="8.203415" />
    <nuclear_atomic id="a19" elementType="H" energy="8.184300" />
    <nuclear_atomic id="a23" elementType="H" energy="8.162583" />
    <nuclear_atomic id="a22" elementType="H" energy="7.933197" />
    <nuclear_atomic id="a29" elementType="H" energy="7.916539" />
    <nuclear_atomic id="a14" elementType="H" energy="7.882878" />
    <nuclear_atomic id="a21" elementType="H" energy="7.839766" />
    <nuclear_atomic id="a18" elementType="H" energy="7.704851" />
    <nuclear_atomic id="a20" elementType="H" energy="7.693312" />
    <nuclear_atomic id="a13" elementType="H" energy="7.525635" />
    <nuclear_atomic id="a16" elementType="H" energy="7.518156" />
    <nuclear_atomic id="a15" elementType="H" energy="7.442667" />
</energy_nuclear_atomicList>
</property>
<property dictRef="retrievium:Density_atomic">
<density_atomicList>
    <density_atomic id="a11" elementType="N" density="3.899710" />
    <density_atomic id="a4" elementType="C" density="3.283837" />
    <density_atomic id="a5" elementType="C" density="3.282025" />
    <density_atomic id="a9" elementType="C" density="3.280144" />
    <density_atomic id="a1" elementType="C" density="3.279890" />
    <density_atomic id="a3" elementType="C" density="3.279735" />
    <density_atomic id="a8" elementType="C" density="3.278850" />
    <density_atomic id="a2" elementType="C" density="3.278809" />
    <density_atomic id="a10" elementType="C" density="3.278606" />
    <density_atomic id="a7" elementType="C" density="3.278153" />
    <density_atomic id="a6" elementType="C" density="3.277736" />
    <density_atomic id="a12" elementType="C" density="3.276436" />
    <density_atomic id="a27" elementType="H" density="0.436029" />
    <density_atomic id="a26" elementType="H" density="0.434339" />
    <density_atomic id="a25" elementType="H" density="0.433913" />
    <density_atomic id="a29" elementType="H" density="0.433237" />
    <density_atomic id="a21" elementType="H" density="0.431208" />
    <density_atomic id="a19" elementType="H" density="0.430911" />
    <density_atomic id="a20" elementType="H" density="0.430467" />
    <density_atomic id="a22" elementType="H" density="0.430149" />
    <density_atomic id="a23" elementType="H" density="0.430138" />
    <density_atomic id="a24" elementType="H" density="0.429430" />
    <density_atomic id="a14" elementType="H" density="0.427099" />
    <density_atomic id="a16" elementType="H" density="0.426398" />
    <density_atomic id="a13" elementType="H" density="0.426328" />
    <density_atomic id="a15" elementType="H" density="0.426250" />
    <density_atomic id="a18" elementType="H" density="0.426100" />
    <density_atomic id="a17" elementType="H" density="0.425204" />
    <density_atomic id="a28" elementType="H" density="0.422925" />
</density_atomicList>
</property>
<property dictRef="retrievium:FunctionalGroups">
<functionalGroupList>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a2" elementType="C" type="40" valence="4" density="3.278809" />
  <bondedAtom id="a9" elementType="C" type="35" valence="4" bondType="-" Blength="2.942054" Border="0.969934" Ring="T" />
  <bondedAtom id="a4" elementType="C" type="19" valence="3" bondType="-" Blength="2.872647" Border="0.975982" Ring="T" />
  <bondedAtom id="a1" elementType="C" type="10" valence="4" bondType="-" Blength="2.922065" Border="0.982856" Ring="F" />
  <bondedAtom id="a3" elementType="C" type="10" valence="4" bondType="-" Blength="2.914895" Border="0.983234" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a12" elementType="C" type="39" valence="4" density="3.276436" />
  <bondedAtom id="a6" elementType="C" type="35" valence="4" bondType="-" Blength="2.858769" Border="0.892917" Ring="T" />
  <bondedAtom id="a7" elementType="C" type="35" valence="4" bondType="-" Blength="2.824241" Border="0.958277" Ring="T" />
  <bondedAtom id="a29" elementType="H" type="4" valence="1" bondType="-" Blength="2.035971" Border="0.949335" Ring="F" />
  <bondedAtom id="a11" elementType="N" type="19" valence="3" bondType="-" Blength="2.710914" Border="0.950618" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a6" elementType="C" type="35" valence="4" density="3.277736" />
  <bondedAtom id="a12" elementType="C" type="39" valence="4" bondType="-" Blength="2.858769" Border="0.892917" Ring="T" />
  <bondedAtom id="a7" elementType="C" type="35" valence="4" bondType="-" Blength="2.846274" Border="0.908131" Ring="T" />
  <bondedAtom id="a5" elementType="C" type="19" valence="3" bondType="-" Blength="2.806358" Border="1.019204" Ring="T" />
  <bondedAtom id="a21" elementType="H" type="4" valence="1" bondType="-" Blength="2.035920" Border="0.951493" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a7" elementType="C" type="35" valence="4" density="3.278153" />
  <bondedAtom id="a12" elementType="C" type="39" valence="4" bondType="-" Blength="2.824241" Border="0.958277" Ring="T" />
  <bondedAtom id="a6" elementType="C" type="35" valence="4" bondType="-" Blength="2.846274" Border="0.908131" Ring="T" />
  <bondedAtom id="a8" elementType="C" type="25" valence="4" bondType="-" Blength="2.863812" Border="0.980899" Ring="T" />
  <bondedAtom id="a22" elementType="H" type="4" valence="1" bondType="-" Blength="2.036676" Border="0.949003" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a9" elementType="C" type="35" valence="4" density="3.280144" />
  <bondedAtom id="a2" elementType="C" type="40" valence="4" bondType="-" Blength="2.942054" Border="0.969934" Ring="T" />
  <bondedAtom id="a10" elementType="C" type="29" valence="4" bondType="-" Blength="2.897328" Border="0.979441" Ring="T" />
  <bondedAtom id="a8" elementType="C" type="25" valence="4" bondType="-" Blength="2.911620" Border="0.973227" Ring="T" />
  <bondedAtom id="a25" elementType="H" type="4" valence="1" bondType="-" Blength="2.055471" Border="0.956693" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a10" elementType="C" type="29" valence="4" density="3.278606" />
  <bondedAtom id="a9" elementType="C" type="35" valence="4" bondType="-" Blength="2.897328" Border="0.979441" Ring="T" />
  <bondedAtom id="a26" elementType="H" type="4" valence="1" bondType="-" Blength="2.068179" Border="0.951962" Ring="F" />
  <bondedAtom id="a27" elementType="H" type="4" valence="1" bondType="-" Blength="2.044770" Border="0.958382" Ring="F" />
  <bondedAtom id="a11" elementType="N" type="19" valence="3" bondType="-" Blength="2.734219" Border="0.921208" Ring="T" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a8" elementType="C" type="25" valence="4" density="3.278850" />
  <bondedAtom id="a7" elementType="C" type="35" valence="4" bondType="-" Blength="2.863812" Border="0.980899" Ring="T" />
  <bondedAtom id="a9" elementType="C" type="35" valence="4" bondType="-" Blength="2.911620" Border="0.973227" Ring="T" />
  <bondedAtom id="a23" elementType="H" type="4" valence="1" bondType="-" Blength="2.054533" Border="0.956754" Ring="F" />
  <bondedAtom id="a24" elementType="H" type="4" valence="1" bondType="-" Blength="2.048910" Border="0.951595" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a4" elementType="C" type="19" valence="3" density="3.283837" />
  <bondedAtom id="a2" elementType="C" type="40" valence="4" bondType="-" Blength="2.872647" Border="0.975982" Ring="T" />
  <bondedAtom id="a5" elementType="C" type="19" valence="3" bondType="=" Blength="2.500844" Border="1.971217" Ring="T" />
  <bondedAtom id="a19" elementType="H" type="4" valence="1" bondType="-" Blength="2.041358" Border="0.945994" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a5" elementType="C" type="19" valence="3" density="3.282025" />
  <bondedAtom id="a6" elementType="C" type="35" valence="4" bondType="-" Blength="2.806358" Border="1.019204" Ring="T" />
  <bondedAtom id="a4" elementType="C" type="19" valence="3" bondType="=" Blength="2.500844" Border="1.971217" Ring="T" />
  <bondedAtom id="a20" elementType="H" type="4" valence="1" bondType="-" Blength="2.037626" Border="0.951082" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a1" elementType="C" type="10" valence="4" density="3.279890" />
  <bondedAtom id="a2" elementType="C" type="40" valence="4" bondType="-" Blength="2.922065" Border="0.982856" Ring="F" />
  <bondedAtom id="a13" elementType="H" type="4" valence="1" bondType="-" Blength="2.053635" Border="0.955844" Ring="F" />
  <bondedAtom id="a14" elementType="H" type="4" valence="1" bondType="-" Blength="2.047834" Border="0.954784" Ring="F" />
  <bondedAtom id="a15" elementType="H" type="4" valence="1" bondType="-" Blength="2.051628" Border="0.958291" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a3" elementType="C" type="10" valence="4" density="3.279735" />
  <bondedAtom id="a2" elementType="C" type="40" valence="4" bondType="-" Blength="2.914895" Border="0.983234" Ring="F" />
  <bondedAtom id="a16" elementType="H" type="4" valence="1" bondType="-" Blength="2.052091" Border="0.958177" Ring="F" />
  <bondedAtom id="a17" elementType="H" type="4" valence="1" bondType="-" Blength="2.045200" Border="0.949219" Ring="F" />
  <bondedAtom id="a18" elementType="H" type="4" valence="1" bondType="-" Blength="2.054899" Border="0.957154" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a28" elementType="H" type="5" valence="1" density="0.422925" />
  <bondedAtom id="a11" elementType="N" type="19" valence="3" bondType="-" Blength="1.884738" Border="0.848494" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a13" elementType="H" type="4" valence="1" density="0.426328" />
  <bondedAtom id="a1" elementType="C" type="10" valence="4" bondType="-" Blength="2.053635" Border="0.955844" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a14" elementType="H" type="4" valence="1" density="0.427099" />
  <bondedAtom id="a1" elementType="C" type="10" valence="4" bondType="-" Blength="2.047834" Border="0.954784" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a15" elementType="H" type="4" valence="1" density="0.426250" />
  <bondedAtom id="a1" elementType="C" type="10" valence="4" bondType="-" Blength="2.051628" Border="0.958291" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a16" elementType="H" type="4" valence="1" density="0.426398" />
  <bondedAtom id="a3" elementType="C" type="10" valence="4" bondType="-" Blength="2.052091" Border="0.958177" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a17" elementType="H" type="4" valence="1" density="0.425204" />
  <bondedAtom id="a3" elementType="C" type="10" valence="4" bondType="-" Blength="2.045200" Border="0.949219" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="6" />
  <centralAtom id="a18" elementType="H" type="4" valence="1" density="0.426100" />
  <bondedAtom id="a3" elementType="C" type="10" valence="4" bondType="-" Blength="2.054899" Border="0.957154" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a19" elementType="H" type="4" valence="1" density="0.430911" />
  <bondedAtom id="a4" elementType="C" type="19" valence="3" bondType="-" Blength="2.041358" Border="0.945994" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a20" elementType="H" type="4" valence="1" density="0.430467" />
  <bondedAtom id="a5" elementType="C" type="19" valence="3" bondType="-" Blength="2.037626" Border="0.951082" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
  <centralAtom id="a21" elementType="H" type="4" valence="1" density="0.431208" />
  <bondedAtom id="a6" elementType="C" type="35" valence="4" bondType="-" Blength="2.035920" Border="0.951493" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
  <centralAtom id="a22" elementType="H" type="4" valence="1" density="0.430149" />
  <bondedAtom id="a7" elementType="C" type="35" valence="4" bondType="-" Blength="2.036676" Border="0.949003" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a23" elementType="H" type="4" valence="1" density="0.430138" />
  <bondedAtom id="a8" elementType="C" type="25" valence="4" bondType="-" Blength="2.054533" Border="0.956754" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a24" elementType="H" type="4" valence="1" density="0.429430" />
  <bondedAtom id="a8" elementType="C" type="25" valence="4" bondType="-" Blength="2.048910" Border="0.951595" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="3" />
  <centralAtom id="a25" elementType="H" type="4" valence="1" density="0.433913" />
  <bondedAtom id="a9" elementType="C" type="35" valence="4" bondType="-" Blength="2.055471" Border="0.956693" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a26" elementType="H" type="4" valence="1" density="0.434339" />
  <bondedAtom id="a10" elementType="C" type="29" valence="4" bondType="-" Blength="2.068179" Border="0.951962" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="2" />
  <centralAtom id="a27" elementType="H" type="4" valence="1" density="0.436029" />
  <bondedAtom id="a10" elementType="C" type="29" valence="4" bondType="-" Blength="2.044770" Border="0.958382" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a29" elementType="H" type="4" valence="1" density="0.433237" />
  <bondedAtom id="a12" elementType="C" type="39" valence="4" bondType="-" Blength="2.035971" Border="0.949335" Ring="F" />
</functionalGroup>
<functionalGroup>
  <numFuncGroup count="1" />
  <centralAtom id="a11" elementType="N" type="19" valence="3" density="3.899710" />
  <bondedAtom id="a12" elementType="C" type="39" valence="4" bondType="-" Blength="2.710914" Border="0.950618" Ring="T" />
  <bondedAtom id="a10" elementType="C" type="29" valence="4" bondType="-" Blength="2.734219" Border="0.921208" Ring="T" />
  <bondedAtom id="a28" elementType="H" type="5" valence="1" bondType="-" Blength="1.884738" Border="0.848494" Ring="F" />
</functionalGroup>
</functionalGroupList>
</property>
<property dictRef="retrievium:Shape">
<table tableType="columnBased" rows="3" columns="2">
<arrayList>
  <array dataType="xsd:string" dictRef="retrievium:Shape" delimiter="|" size="3">|X|Y|Z|</array>
  <array dataType="xsd:double" dictRef="retrievium:Shape" units="nonSI:bohr" size="3">21.795656 19.298940 29.798324</array>
</arrayList>
</table>
</property>
<property dictRef="retrievium:Size">
  <scalar dataType="xsd:double" units="nonSI:bohr">23.229066</scalar>
</property>
<property dictRef="retrievium:NumberOfRingAtoms">
  <scalar dataType="xsd:double" units="nonSI:none">10</scalar>
</property>
<property dictRef="retrievium:RingAtoms">
<table tableType="columnBased" rows="2" columns="2">
<arrayList>
  <array dataType="xsd:integer" dictRef="retrievium:RingAtomsList" size="2">6 7</array>
  <array dataType="xsd:string" dictRef="retrievium:RingAtomsCount" size="2">9 1</array>
</arrayList>
</table>
</property>
<property dictRef="retrievium:CoulombMatrixNuclear">
<matrix rows="29" columns="29" matrixType="squareSymmetricLT" dataType="xsd:double" units="nonSI:hartree" delimiter="|">
|36.858105|
|12.320053|36.858105|
|7.670293|12.350360|36.858105|
|7.732118|12.531997|7.726449|36.858105|
|5.318264|7.286159|5.267256|14.395139|36.858105|
|4.326512|5.683300|4.280542|7.442756|12.828013|36.858105|
|4.455853|5.649057|4.136695|5.900214|7.240787|12.648113|36.858105|
|5.986713|7.315811|4.838359|6.185341|6.141463|7.240581|12.570658|36.858105|
|7.578719|12.236350|7.488815|7.273219|6.025596|5.995575|7.464468|12.364250|36.858105|
|4.884140|7.278772|6.448812|5.623849|5.201917|5.648961|6.760555|7.684896|12.425240|36.858105|
|4.195620|6.214883|5.554355|6.035002|6.364738|7.500211|7.542365|6.452879|7.781208|13.166465|53.358707|
|3.915076|5.326588|4.329879|5.775388|7.270938|12.592832|12.746789|7.307547|6.581989|7.851939|18.075086|36.858105|
|17.529889|8.725481|7.034652|5.564179|4.185165|3.638716|3.900700|5.306112|6.919349|4.682414|5.195094|3.481457|0.500000|
|17.579546|8.668185|5.513808|6.877647|5.304257|4.489912|4.772899|6.615171|6.864038|4.445772|5.333925|3.903470|0.301102|0.500000|
|17.547037|8.739831|7.001329|7.183689|4.945774|3.854855|3.748883|4.589164|5.486560|4.015474|4.966245|3.419887|0.301874|0.302824|0.500000|
|7.170053|8.766680|17.543082|7.036917|4.818864|3.774695|3.528848|4.002744|5.463495|4.741475|5.969874|3.645655|0.179301|0.143831|0.216935|0.500000|
|5.528709|8.723929|17.602187|7.052030|5.314439|4.434361|4.145196|4.499742|6.630019|6.971395|8.973636|4.714580|0.141479|0.122407|0.143357|0.302227|0.500000|
|6.878302|8.725013|17.519109|5.553817|4.174317|3.640289|3.719090|4.499429|6.977539|6.190704|6.615035|3.817812|0.207771|0.140484|0.168794|0.302048|0.300026|0.500000|
|7.061477|8.811664|7.148503|17.635319|9.375329|5.497404|4.452215|4.649683|5.372701|4.412642|6.360109|4.432081|0.144056|0.169661|0.217823|0.215746|0.178187|0.143707|0.500000|
|4.398891|5.420736|4.372283|9.354006|17.667623|8.860372|5.423561|4.621681|4.506489|4.071488|6.720049|5.585134|0.098675|0.122699|0.120883|0.117991|0.123909|0.098385|0.235513|0.500000|
|3.576864|4.355064|3.484038|5.587514|8.873900|17.682425|8.708546|5.447749|4.503430|4.355222|7.594483|8.670475|0.085249|0.104655|0.091400|0.088335|0.100356|0.084134|0.126978|0.226594|0.500000|
|3.704132|4.337132|3.361737|4.519868|5.470854|8.693901|17.675864|8.708321|5.467599|5.146636|7.601733|8.682635|0.092551|0.112605|0.088700|0.081943|0.093406|0.086190|0.101161|0.125566|0.219417|0.500000|
|4.878168|5.480420|4.075785|4.598612|4.576246|5.433593|8.995079|17.522226|8.903257|6.802185|7.386811|5.979378|0.130137|0.148588|0.106961|0.095056|0.106475|0.111160|0.102732|0.102260|0.123947|0.221589|0.500000|
|6.765771|6.968920|4.504002|6.208098|6.026860|6.418639|8.898238|17.570317|8.717511|5.543464|6.719038|5.580247|0.158919|0.242565|0.142561|0.108687|0.112191|0.115668|0.134147|0.130202|0.142705|0.201573|0.304286|0.500000|
|7.494702|8.971137|6.743804|5.480241|4.558765|4.506756|5.557467|8.939631|17.514236|9.030050|7.737300|4.903444|0.226851|0.185943|0.148224|0.141606|0.157823|0.203804|0.123958|0.101234|0.100613|0.125317|0.230188|0.203821|0.500000|
|4.128092|5.406638|4.825279|4.388413|4.247473|4.881264|6.386039|7.235724|8.925427|17.406617|12.216786|6.902236|0.113829|0.108967|0.095174|0.105278|0.139996|0.136039|0.099458|0.095945|0.110045|0.146375|0.210337|0.143866|0.221508|0.500000|
|4.607732|6.629752|7.268275|5.012108|4.427703|4.475481|4.916970|5.542857|8.771884|17.605892|12.571173|5.709572|0.127753|0.111582|0.108639|0.143782|0.233355|0.209867|0.116079|0.100637|0.100453|0.110690|0.141859|0.122961|0.217207|0.302804|0.500000|
|3.490014|4.814045|4.694839|4.723458|4.994432|5.786557|5.730847|4.932699|5.713681|9.333190|25.998304|9.438899|0.090508|0.090670|0.086635|0.106797|0.159240|0.118441|0.108649|0.116097|0.132121|0.130167|0.123573|0.109867|0.128341|0.214699|0.226471|0.500000|
|3.206946|4.099863|3.537429|4.427257|5.484476|8.623766|8.638988|5.458215|4.891767|5.942806|12.208797|17.681982|0.081039|0.089401|0.079671|0.085159|0.107685|0.088944|0.100655|0.129649|0.216734|0.215070|0.136602|0.122937|0.109705|0.160201|0.130659|0.235937|0.500000|
</matrix>
</property>
</propertyList>
</module> <!-- End of retrievium:molecularDescriptors -->
<module dictRef="retrievium:energyComponents">
<propertyList>
<property dictRef="retrievium:Energy_Kinetic">
  <scalar dataType="xsd:double" units="nonSI:hartree">480.541662</scalar>
</property>
<property dictRef="retrievium:Energy_Vne">
  <scalar dataType="xsd:double" units="nonSI:hartree">-2661.425635</scalar>
</property>
<property dictRef="retrievium:Energy_Coulomb">
  <scalar dataType="xsd:double" units="nonSI:hartree">999.534127</scalar>
</property>
<property dictRef="retrievium:Energy_Exchange">
  <scalar dataType="xsd:double" units="nonSI:hartree">-69.985335</scalar>
</property>
<property dictRef="retrievium:Energy_Electronic">
  <scalar dataType="xsd:double" units="nonSI:hartree">-1251.335180</scalar>
</property>
<property dictRef="retrievium:Energy_NucRep">
  <scalar dataType="xsd:double" units="nonSI:hartree">770.506032</scalar>
</property>
<property dictRef="retrievium:Energy_Total">
  <scalar dataType="xsd:double" units="nonSI:hartree">-480.829149</scalar>
</property>
<property dictRef="retrievium:Virial">
  <scalar dataType="xsd:double" units="nonSI:hartree">2.000598</scalar>
</property>
</propertyList>
</module> <!-- End of retrievium:energyComponents -->
<module dictRef="retrievium:Determinants">
<propertyList>
<property dictRef="retrievium:DET_MGValMG">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">40637FFFFFFFFFFE</scalar>
</property>
<property dictRef="retrievium:DET_MGZ">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">418440A55FFFFFFF</scalar>
</property>
<property dictRef="retrievium:DET_MG">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">411CCDB7FFFFFFFF</scalar>
</property>
<property dictRef="retrievium:DET_RGValMG">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">4103FA4800000001</scalar>
</property>
<property dictRef="retrievium:DET_RGvalvar">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">C014000000000000</scalar>
</property>
<property dictRef="retrievium:DET_RGZ">
  <scalar dataType="xsd:hexadecimal" units="nonSI:none">418816BE37FFFFFF</scalar>
</property>
</propertyList>
</module> <!-- End of retrievium:Determinants -->
</module> <!-- End of cc:finalization -->
</module> <!-- End of cc:job -->
</module> <!-- End of cc:jobList -->
</module>