<?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:o="http://www.iochem-bd.org/dictionary/orca/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="orca.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Orca</scalar>
</parameter>
<parameter dictRef="cc:programVersion">
<scalar dataType="xsd:string" id="copy.0">5.0.3</scalar>
</parameter>
<parameter dictRef="cc:programSubversion">
<scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<module cmlx:templateRef="basis">
<list cmlx:templateRef="group">
<array dataType="xsd:integer" dictRef="o:group" size="2">1 2</array>
<array dataType="xsd:string" dictRef="o:primitive" size="2">15s8p3d2f1g 7s3p2d1f</array>
<array dataType="xsd:string" dictRef="o:contraction" size="2">7s4p3d2f1g 4s3p2d1f</array>
</list>
<list dictRef="atombasis">
<array dataType="xsd:integer" dictRef="cc:serial" size="25">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="25">C C C H H C C H H C H H C H C H C H H H C H H H H</array>
<array dataType="xsd:integer" dictRef="o:group" size="25">1 1 1 2 2 1 1 2 2 1 2 2 1 2 1 2 1 2 2 2 1 2 2 2 2</array>
</list>
</module>
</parameterList>
<molecule id="molecule">
<atomArray>
<atom elementType="C" id="a1" x3="0.966356" y3="0.098786" z3="0.450869"/>
<atom elementType="C" id="a2" x3="0.504288" y3="-0.957874" z3="-0.566161"/>
<atom elementType="C" id="a3" x3="-0.774703" y3="-0.486186" z3="-1.277447"/>
<atom elementType="H" id="a4" x3="1.297627" y3="-1.133729" z3="-1.305835"/>
<atom elementType="H" id="a5" x3="0.319847" y3="-1.913824" z3="-0.056774"/>
<atom elementType="C" id="a6" x3="-1.889728" y3="-0.266146" z3="-0.214073"/>
<atom elementType="C" id="a7" x3="-1.363356" y3="0.774723" z3="0.728913"/>
<atom elementType="H" id="a8" x3="-2.812506" y3="0.064758" z3="-0.708385"/>
<atom elementType="H" id="a9" x3="-2.100159" y3="-1.211635" z3="0.30278"/>
<atom elementType="C" id="a10" x3="-0.162413" y3="0.314251" z3="1.500618"/>
<atom elementType="H" id="a11" x3="0.156196" y3="1.062199" z3="2.238468"/>
<atom elementType="H" id="a12" x3="-0.358481" y3="-0.626391" z3="2.031744"/>
<atom elementType="C" id="a13" x3="1.231561" y3="1.428925" z3="-0.273575"/>
<atom elementType="H" id="a14" x3="1.882184" y3="-0.241969" z3="0.95434"/>
<atom elementType="C" id="a15" x3="-0.502437" y3="0.846166" z3="-1.995238"/>
<atom elementType="H" id="a16" x3="-1.09911" y3="-1.243609" z3="-2.005042"/>
<atom elementType="C" id="a17" x3="-0.044616" y3="1.910013" z3="-0.983894"/>
<atom elementType="H" id="a18" x3="0.272295" y3="0.70407" z3="-2.761426"/>
<atom elementType="H" id="a19" x3="-1.41011" y3="1.186009" z3="-2.512911"/>
<atom elementType="H" id="a20" x3="0.151091" y3="2.859362" z3="-1.502331"/>
<atom elementType="C" id="a21" x3="-1.165518" y3="2.111002" z3="0.077049"/>
<atom elementType="H" id="a22" x3="1.569274" y3="2.187433" z3="0.446097"/>
<atom elementType="H" id="a23" x3="2.038788" y3="1.298087" z3="-1.007548"/>
<atom elementType="H" id="a24" x3="-0.855712" y3="2.874238" z3="0.80289"/>
<atom elementType="H" id="a25" x3="-2.082326" y3="2.461071" z3="-0.415239"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a10" order="S"/>
<bond atomRefs2="a1 a14" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a13" order="S"/>
<bond atomRefs2="a2 a5" order="S"/>
<bond atomRefs2="a2 a4" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a3 a6" order="S"/>
<bond atomRefs2="a3 a16" order="S"/>
<bond atomRefs2="a3 a15" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a6 a9" order="S"/>
<bond atomRefs2="a6 a8" order="S"/>
<bond atomRefs2="a7 a10" order="S"/>
<bond atomRefs2="a7 a21" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a12" order="S"/>
<bond atomRefs2="a13 a17" order="S"/>
<bond atomRefs2="a13 a22" order="S"/>
<bond atomRefs2="a13 a23" order="S"/>
<bond atomRefs2="a15 a19" order="S"/>
<bond atomRefs2="a15 a18" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
<bond atomRefs2="a17 a20" order="S"/>
<bond atomRefs2="a17 a21" order="S"/>
<bond atomRefs2="a21 a25" order="S"/>
<bond atomRefs2="a21 a24" order="S"/>
</bondArray>
<formula concise="C10H15">
<atomArray count="10 15" elementType="C H"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">120.107</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C10H15/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-9H,1-6H2">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,13,10,15,6,21,1,3,17,7/E:(1,2,4)(3,5,6)(7,8,9)/CRV:10.3/rA:25nCCCHHCC3HHCHHCHCHCHHHCHHHH/rB:s1;s2;s2;s2;s3;s6;s6;s6;s1s7;s10;s10;s1;s1;s3;s3;s13s15;s15;s15;s17;s7s17;s13;s13;s21;s21;/rC:.9664,.0988,.4509;.5043,-.9579,-.5662;-.7747,-.4862,-1.2774;1.2976,-1.1337,-1.3058;.3198,-1.9138,-.0568;-1.8897,-.2661,-.2141;-1.3634,.7747,.7289;-2.8125,.0648,-.7084;-2.1002,-1.2116,.3028;-.1624,.3143,1.5006;.1562,1.0622,2.2385;-.3585,-.6264,2.0317;1.2316,1.4289,-.2736;1.8822,-.242,.9543;-.5024,.8462,-1.9952;-1.0991,-1.2436,-2.005;-.0446,1.91,-.9839;.2723,.7041,-2.7614;-1.4101,1.186,-2.5129;.1511,2.8594,-1.5023;-1.1655,2.111,.077;1.5693,2.1874,.4461;2.0388,1.2981,-1.0075;-.8557,2.8742,.8029;-2.0823,2.4611,-.4152;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="section" name="Hamiltonian">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.690000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.310000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.670000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.670000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.330000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">14.200000</scalar>
</list>
<scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">3935</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="General Settings">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">PBE-QIDH-NL_ad</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">UHF</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">75</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1020</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">583.7505867220 Eh</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="Convergence Acceleration">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="SCF Procedure">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">100</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="Convergence Tolerance">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">6.400e-06</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.182 sec</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.157 sec</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.343 sec</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="input" id="initialization">
<module cmlx:templateRef="job">
<scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
<scalar dataType="xsd:integer" dictRef="cc:multiplicity">2</scalar>
<array dataType="xsd:string" dictRef="cc:keywords" size="8">RKS RI-PBE-QIDH RIJCOSX def2-QZVP AutoAux TightSCF DEFGRID3 NL</array>
<module cmlx:templateRef="block">
<scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
<scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
<scalar dataType="xsd:string" dictRef="o:parameter"/>
</module>
<module cmlx:templateRef="block">
<scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
<scalar dataType="xsd:string" dictRef="o:parameters"/>
<scalar dataType="xsd:string" dictRef="o:parameter">nproc 4</scalar>
</module>
<module cmlx:templateRef="block">
<scalar dataType="xsd:string" dictRef="o:type">scf</scalar>
<scalar dataType="xsd:string" dictRef="o:parameters"/>
<scalar dataType="xsd:string" dictRef="o:parameter">MaxIter=100</scalar>
</module>
<module cmlx:templateRef="block">
<scalar dataType="xsd:string" dictRef="o:type">method</scalar>
<scalar dataType="xsd:string" dictRef="o:parameters"/>
<scalar dataType="xsd:string" dictRef="o:parameter">NLb 14.2</scalar>
</module>
</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation"/>
<module dictRef="cc:finalization" id="finalization">
<propertyList/>
<molecule id="finalization.0">
<atomArray>
<atom elementType="C" id="a1" x3="0.966356" y3="0.098786" z3="0.450869"/>
<atom elementType="C" id="a2" x3="0.504288" y3="-0.957874" z3="-0.566161"/>
<atom elementType="C" id="a3" x3="-0.774703" y3="-0.486186" z3="-1.277447"/>
<atom elementType="H" id="a4" x3="1.297627" y3="-1.133729" z3="-1.305835"/>
<atom elementType="H" id="a5" x3="0.319847" y3="-1.913824" z3="-0.056774"/>
<atom elementType="C" id="a6" x3="-1.889728" y3="-0.266146" z3="-0.214073"/>
<atom elementType="C" id="a7" x3="-1.363356" y3="0.774723" z3="0.728913"/>
<atom elementType="H" id="a8" x3="-2.812506" y3="0.064758" z3="-0.708385"/>
<atom elementType="H" id="a9" x3="-2.100159" y3="-1.211635" z3="0.30278"/>
<atom elementType="C" id="a10" x3="-0.162413" y3="0.314251" z3="1.500618"/>
<atom elementType="H" id="a11" x3="0.156196" y3="1.062199" z3="2.238468"/>
<atom elementType="H" id="a12" x3="-0.358481" y3="-0.626391" z3="2.031744"/>
<atom elementType="C" id="a13" x3="1.231561" y3="1.428925" z3="-0.273575"/>
<atom elementType="H" id="a14" x3="1.882184" y3="-0.241969" z3="0.95434"/>
<atom elementType="C" id="a15" x3="-0.502437" y3="0.846166" z3="-1.995238"/>
<atom elementType="H" id="a16" x3="-1.09911" y3="-1.243609" z3="-2.005042"/>
<atom elementType="C" id="a17" x3="-0.044616" y3="1.910013" z3="-0.983894"/>
<atom elementType="H" id="a18" x3="0.272295" y3="0.70407" z3="-2.761426"/>
<atom elementType="H" id="a19" x3="-1.41011" y3="1.186009" z3="-2.512911"/>
<atom elementType="H" id="a20" x3="0.151091" y3="2.859362" z3="-1.502331"/>
<atom elementType="C" id="a21" x3="-1.165518" y3="2.111002" z3="0.077049"/>
<atom elementType="H" id="a22" x3="1.569274" y3="2.187433" z3="0.446097"/>
<atom elementType="H" id="a23" x3="2.038788" y3="1.298087" z3="-1.007548"/>
<atom elementType="H" id="a24" x3="-0.855712" y3="2.874238" z3="0.80289"/>
<atom elementType="H" id="a25" x3="-2.082326" y3="2.461071" z3="-0.415239"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a10" order="S"/>
<bond atomRefs2="a1 a14" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a13" order="S"/>
<bond atomRefs2="a2 a5" order="S"/>
<bond atomRefs2="a2 a4" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a3 a6" order="S"/>
<bond atomRefs2="a3 a16" order="S"/>
<bond atomRefs2="a3 a15" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a6 a9" order="S"/>
<bond atomRefs2="a6 a8" order="S"/>
<bond atomRefs2="a7 a10" order="S"/>
<bond atomRefs2="a7 a21" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a12" order="S"/>
<bond atomRefs2="a13 a17" order="S"/>
<bond atomRefs2="a13 a22" order="S"/>
<bond atomRefs2="a13 a23" order="S"/>
<bond atomRefs2="a15 a19" order="S"/>
<bond atomRefs2="a15 a18" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
<bond atomRefs2="a17 a20" order="S"/>
<bond atomRefs2="a17 a21" order="S"/>
<bond atomRefs2="a21 a25" order="S"/>
<bond atomRefs2="a21 a24" order="S"/>
</bondArray>
<formula concise="C10H15">
<atomArray count="10 15" elementType="C H"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">120.107</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C10H15/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-9H,1-6H2">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,13,10,15,6,21,1,3,17,7/E:(1,2,4)(3,5,6)(7,8,9)/CRV:10.3/rA:25nCCCHHCC3HHCHHCHCHCHHHCHHHH/rB:s1;s2;s2;s2;s3;s6;s6;s6;s1s7;s10;s10;s1;s1;s3;s3;s13s15;s15;s15;s17;s7s17;s13;s13;s21;s21;/rC:.9664,.0988,.4509;.5043,-.9579,-.5662;-.7747,-.4862,-1.2774;1.2976,-1.1337,-1.3058;.3198,-1.9138,-.0568;-1.8897,-.2661,-.2141;-1.3634,.7747,.7289;-2.8125,.0648,-.7084;-2.1002,-1.2116,.3028;-.1624,.3143,1.5006;.1562,1.0622,2.2385;-.3585,-.6264,2.0317;1.2316,1.4289,-.2736;1.8822,-.242,.9543;-.5024,.8462,-1.9952;-1.0991,-1.2436,-2.005;-.0446,1.91,-.9839;.2723,.7041,-2.7614;-1.4101,1.186,-2.5129;.1511,2.8594,-1.5023;-1.1655,2.111,.077;1.5693,2.1874,.4461;2.0388,1.2981,-1.0075;-.8557,2.8742,.8029;-2.0823,2.4611,-.4152;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-388.99875461</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">583.75058672</scalar>
<scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-972.74934133</scalar>
<scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-1682.85126955</scalar>
<scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">710.10192822</scalar>
<scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-776.17733499</scalar>
<scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">387.17858038</scalar>
<scalar dataType="xsd:double" dictRef="o:vircoeff">2.00470112</scalar>
<list id="dftcomponents">
<scalar dataType="xsd:double" dictRef="cc:alphae">37.999988214188</scalar>
<scalar dataType="xsd:double" dictRef="cc:betae">36.999988581788</scalar>
<scalar dataType="xsd:double" dictRef="cc:totale">74.999976795975</scalar>
<scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-17.668220857482</scalar>
<scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-1.675526779170</scalar>
<scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-19.260271173289</scalar>
</list>
</module>
<module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:s2">0.758134</scalar>
<scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
<scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
<scalar dataType="xsd:double" dictRef="cc:s2deviation">0.008134</scalar>
</module>
<module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="orbital">
<array dataType="xsd:integer" dictRef="cc:serial" size="1020">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019</array>
<array dataType="xsd:double" dictRef="cc:occup" size="1020">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
<array dataType="xsd:double" dictRef="cc:energy" size="1020" units="nonsi:electronvolt">-294.3205 -294.3204 -294.3203 -294.2898 -293.9977 -293.9975 -293.9969 -293.9641 -293.9641 -293.9632 -29.0907 -25.7114 -25.7112 -25.7051 -22.4213 -22.4211 -19.7058 -19.7055 -19.1503 -17.6332 -15.3577 -15.3214 -15.3210 -15.0766 -13.8814 -13.8810 -13.8477 -13.4222 -13.4219 -12.1015 -11.5984 -11.5981 -11.3837 -11.2399 -11.2394 -10.0366 -10.0361 -7.1644 1.6482 2.3625 2.3628 2.5777 2.9351 2.9354 3.1691 3.2648 3.2649 3.8691 4.2647 4.2651 4.3609 4.5730 4.5951 4.5954 5.4316 5.4322 5.4938 5.9805 6.5307 6.5309 6.5780 6.6726 6.6727 7.7230 7.7236 7.8411 7.8418 8.3295 8.3871 8.5227 8.5319 8.5325 8.7936 8.9759 8.9765 9.1937 9.1944 9.6220 9.7196 9.7199 10.2156 10.2646 10.2650 10.4073 10.4738 10.4743 10.9687 10.9690 11.0355 11.2958 11.2964 11.4179 11.9293 12.0760 12.0765 12.3530 12.3540 12.6958 12.9606 13.1134 13.1140 13.1672 13.6612 13.6613 13.6620 14.9585 15.2060 15.2066 16.2377 16.4071 16.4074 16.8179 16.8188 17.0716 17.4478 17.4486 18.2359 18.2888 18.3171 18.3181 18.4990 18.5013 18.9569 18.9586 18.9610 19.4980 19.4989 19.5652 19.6741 20.0798 20.0806 20.5532 20.5804 20.5806 20.8287 21.3126 21.3135 21.9738 23.0428 24.1303 24.1671 24.1686 24.4261 24.4261 24.6520 25.0410 25.0418 25.0531 25.4325 25.4328 25.4362 25.5334 26.2613 26.2615 26.4502 26.4504 26.4570 26.5907 26.6573 26.6581 26.9515 27.1531 27.1534 27.6791 27.6802 27.9125 27.9133 28.1877 28.5259 28.6600 28.8334 28.8336 28.9616 29.2709 29.2723 29.6987 29.9612 30.0696 30.0699 30.5435 30.5450 31.1130 31.1146 31.2873 31.8691 32.0900 32.0915 32.5994 32.6004 32.9198 33.7749 33.7755 33.9519 35.0547 35.0690 35.0698 35.1836 35.3989 35.3995 35.8901 35.8905 36.1465 36.2108 36.6723 36.6729 37.0687 37.1370 37.1391 37.4003 37.7772 37.7775 38.5288 38.9724 38.9738 39.3046 39.3060 39.7727 40.1037 40.1044 40.9487 41.4956 41.4963 41.5744 42.4521 42.4538 43.0902 43.1281 43.1298 43.2218 43.2229 43.5131 43.9808 43.9819 44.4848 44.8376 45.2199 45.2205 46.6660 46.6669 47.2886 47.7754 47.7758 48.1658 48.4112 48.4346 48.4359 49.4196 49.6564 49.6565 49.8087 49.9192 49.9203 50.6452 50.7574 50.7589 51.3990 51.3993 51.4987 52.1202 52.3356 52.3361 53.2320 53.2325 53.8647 53.9584 53.9603 54.0993 54.7204 54.7214 56.3597 57.0066 57.0098 57.6975 57.9350 57.9483 57.9496 58.3551 58.6810 58.6829 58.7974 59.1581 59.2971 59.2972 59.6122 59.8685 59.8708 60.0698 60.0734 60.5937 60.5938 60.8591 61.3992 61.4010 62.1092 62.1108 62.2117 62.9063 63.3497 63.3528 63.4709 64.3461 64.5172 64.7822 64.7825 64.8700 64.8708 65.0903 65.5578 65.7232 65.7241 66.1248 66.1252 66.2357 66.4991 66.5262 66.5296 67.4531 67.4540 67.6787 67.7590 67.9459 67.9479 68.2296 68.3528 68.3529 68.7930 69.2530 69.5708 69.5710 69.8395 70.0328 70.0330 70.5052 70.5146 70.5153 71.1909 71.3204 71.3218 71.6680 71.6712 72.2219 72.2228 72.8081 72.8336 73.1584 73.1597 73.2227 73.2244 73.3362 74.3076 74.3461 74.3475 74.6254 75.6295 75.6307 76.1562 76.6124 76.6132 77.2639 77.3715 77.3726 77.4884 77.4897 78.1272 78.1280 78.2393 78.2947 78.5004 78.5017 79.1274 79.2939 79.2964 79.4754 79.4767 79.5136 79.7894 80.0783 80.0801 80.1068 81.1094 81.1123 81.2899 81.2914 81.5159 82.2648 82.2664 83.1658 83.6869 83.6875 84.0306 84.0750 84.0755 84.5745 84.5765 85.2966 85.2974 85.5226 85.5241 85.5688 85.6749 85.8941 85.9117 86.3663 86.3672 86.6942 86.6961 86.8904 87.3245 87.6843 87.6852 87.7169 88.5507 88.5516 88.7568 89.1979 89.2001 89.7812 90.3927 90.4977 90.6917 90.6927 91.0854 91.0863 91.4662 91.5329 91.5360 91.6444 92.3351 92.9112 92.9388 92.9400 93.7330 94.3142 94.4473 94.4518 94.6878 94.6892 95.2632 95.2639 95.8277 95.8289 96.1110 96.6094 96.6106 96.8154 97.7685 97.7693 98.1374 98.8727 98.8732 99.2641 99.2654 99.5582 100.0621 100.5370 100.5380 101.4024 101.6031 101.6038 102.7965 102.7976 103.1401 104.4464 104.4477 104.8696 105.2454 105.5502 105.5521 105.6513 106.0777 106.1625 106.1640 107.0626 107.0633 107.6587 107.7410 107.7435 108.0996 108.1007 108.5027 108.6305 108.6321 108.6986 110.0801 110.0811 110.1182 110.9030 110.9340 110.9347 111.5426 111.5434 112.7181 113.8077 113.8577 113.8594 114.0374 114.0389 114.2366 114.2370 114.6940 114.6945 114.8778 115.8669 116.4392 116.4426 116.7646 116.8687 116.8700 117.5223 118.7701 119.7417 119.7422 120.6497 121.3956 123.5778 123.5782 124.6029 124.6047 127.2014 127.2047 128.7842 131.2086 131.4208 131.4218 132.9314 133.1915 133.1937 133.6719 135.4540 136.9400 136.9410 137.3992 137.6751 137.7913 137.7920 138.4944 138.7714 139.0129 139.0142 139.1656 140.2441 140.2462 141.2700 141.2713 144.3571 144.3577 145.5814 145.5824 145.6495 147.7817 147.7837 149.4909 150.6145 151.7187 151.7211 151.7578 153.9653 153.9668 154.5101 154.5124 155.2469 155.4682 155.4696 155.6558 157.9426 157.9441 158.0019 158.3717 158.6134 158.6154 159.3706 159.6895 159.7449 159.7461 160.5802 160.5815 161.0219 161.0222 161.2762 161.8449 161.8455 163.4635 163.5791 163.8914 164.2920 164.2930 164.9163 164.9170 165.5342 165.8817 166.2036 166.2047 166.3126 166.6166 166.6171 166.6701 166.6717 167.5934 168.2102 168.4559 168.5289 168.5296 169.5135 169.5545 169.6084 169.6095 169.7448 169.7461 170.2756 170.4191 170.4204 170.5288 170.9136 170.9669 170.9673 171.4476 172.3501 172.3518 172.5192 172.5205 172.8964 172.8997 173.3422 173.3431 174.3677 174.3687 174.8802 175.1213 175.4907 175.4931 176.0162 176.0181 176.1052 176.4110 177.2021 177.4244 177.4252 177.9150 178.1978 178.1990 178.2776 178.2797 178.3896 178.7870 178.7893 178.9354 179.5877 179.5906 179.7335 180.0548 180.4986 180.4995 181.2834 181.2850 181.4242 182.0889 182.1138 182.1146 182.3189 182.4319 182.4325 182.7028 182.7040 182.7874 182.9960 183.9440 183.9867 183.9872 184.5355 184.5384 184.6568 184.8776 184.8781 185.3373 185.8882 185.9473 185.9481 186.6917 186.7728 186.7738 187.0925 187.3889 187.3912 187.6922 187.6930 188.3523 188.3528 188.8705 189.6608 189.9621 189.9626 191.1093 191.1120 191.4534 191.6912 191.6938 191.9168 191.9172 192.0230 192.8870 192.9780 192.9788 193.7977 193.7993 194.1768 194.8267 195.6984 195.7064 195.7082 195.9951 196.4059 196.4074 197.1555 197.1590 197.1946 197.8878 197.8886 198.3231 198.3271 198.3789 198.4985 198.8222 198.9244 198.9254 199.0552 199.0574 199.8756 200.0158 200.0177 200.8434 200.8442 201.2154 201.2164 201.4466 201.8147 202.3604 202.4292 203.0715 203.0749 203.2873 203.5639 203.5664 204.0587 204.2048 204.2058 205.5589 205.7350 205.8500 205.8503 205.9479 207.1736 207.1745 208.2943 208.3924 208.3933 209.7318 209.7330 209.8638 209.8650 210.4406 210.5110 210.5115 211.1808 212.4054 212.4060 212.5585 213.4564 214.0605 214.4223 214.4233 214.5421 214.5424 214.8969 214.8988 215.0931 216.0749 216.0763 216.2120 216.7074 216.8242 217.1648 217.1658 217.7521 217.7766 217.7778 218.3247 218.3799 218.8129 218.8135 219.3956 219.3970 219.6646 220.0104 220.0129 220.4194 220.4202 220.6461 220.7147 220.7160 221.0545 221.5994 221.6013 222.3501 222.3513 222.6232 223.0597 223.2507 223.7445 223.7451 223.9062 223.9066 224.3557 224.8904 224.8948 225.7423 226.0946 226.0953 226.5914 226.6349 226.6372 226.7922 226.7935 228.2962 228.2987 228.4540 228.8744 228.8764 229.2945 230.0117 230.0121 230.5233 230.7614 231.1995 231.2024 231.6065 231.6483 231.6495 232.5986 232.6001 232.7326 233.0535 233.0541 233.7969 234.3361 234.5251 234.6857 234.6884 235.4414 235.4434 235.6559 235.6581 236.3896 238.1846 238.2012 238.2017 238.3422 238.3429 238.5980 238.7918 239.2617 239.2620 240.1183 240.1756 240.1762 240.5324 240.8606 240.8924 240.8958 241.4256 241.4272 241.8377 242.2019 242.2037 242.3788 242.5799 242.8823 242.8837 243.1881 243.1961 243.1979 244.0663 244.1123 244.1134 244.9268 244.9288 245.0643 246.2114 246.3438 246.3451 246.3653 246.4989 247.0983 247.0999 247.6176 247.6194 248.1827 248.1843 249.1785 250.2766 251.0059 251.6411 251.6445 251.9646 251.9695 252.1544 253.1554 253.1574 253.8771 254.3093 254.3105 255.0085 255.8545 255.8547 256.0503 256.0522 256.5191 256.9506 257.3685 257.3690 257.5065 258.2049 258.2064 258.3275 259.6283 259.6339 261.3648 261.3668 263.0491 263.0509 263.1674 265.1129 267.3662 267.3709 267.7314 267.8382 267.8420 271.9113 272.2220 272.2240 274.2391 274.2407 274.2995 274.5574 274.7780 274.7786 274.9928 274.9944 275.5104 275.7917 275.7937 275.9059 278.0204 278.4242 278.4255 278.4316 279.8039 279.8049 280.1503 280.7919 281.3443 281.3455 282.2346 282.2351 282.8107 283.5271 283.5312 284.0788 284.7280 284.7291 284.9757 285.6945 285.7611 285.7635 286.5672 286.5700 286.9689 288.1187 288.1208 288.4035 294.2151 294.2164 294.9204 296.8648 296.8672 297.8765 350.6889 350.7421 350.7433 352.2075 352.2858 352.2859 364.9286 365.5417 365.5442 366.5198 366.8886 366.8893 368.3234 368.8023 368.8036 788.9814 803.7920 806.8142 806.8151 807.5349 807.5370 808.2436 809.6913 809.6921 811.9586 4052.7833 4068.4129 4071.0840 4071.0858 4072.6330 4072.6349 4073.0083 4074.5489 4074.5491 4078.3886</array>
<scalar dataType="xsd:string" dictRef="o:spin">UP</scalar>
</list>
<list cmlx:templateRef="orbital">
<array dataType="xsd:integer" dictRef="cc:serial" size="1020">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019</array>
<array dataType="xsd:double" dictRef="cc:occup" size="1020">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
<array dataType="xsd:double" dictRef="cc:energy" size="1020" units="nonsi:electronvolt">-294.2742 -294.2741 -294.2741 -294.0036 -294.0035 -294.0029 -293.9965 -293.9963 -293.9963 -293.7489 -28.8231 -25.6303 -25.6300 -25.1807 -22.3986 -22.3983 -19.6337 -19.6334 -18.5064 -17.4235 -15.2724 -15.2720 -15.2530 -14.7368 -13.8242 -13.7469 -13.7465 -13.3573 -13.3570 -11.4996 -11.4992 -11.3627 -11.1388 -11.0843 -11.0838 -9.9556 -9.9551 1.3155 1.9013 2.3747 2.3750 2.6091 2.9452 2.9454 3.2853 3.2854 3.4830 3.9652 4.2788 4.2791 4.5796 4.5884 4.6110 4.6112 5.4562 5.4567 5.5500 6.3135 6.5575 6.5576 6.5849 6.7161 6.7161 7.7374 7.7383 7.8915 7.8920 8.4064 8.4944 8.5340 8.5502 8.5508 9.0356 9.0365 9.0475 9.2952 9.2959 9.6923 9.7799 9.7802 10.2553 10.2803 10.2815 10.4401 10.5620 10.5627 10.9899 10.9902 11.0434 11.3337 11.3340 11.6154 12.0784 12.0882 12.0889 12.4607 12.4612 12.8803 12.9818 13.2148 13.2151 13.3088 13.7375 13.7385 14.3496 15.2318 15.2325 15.5381 16.2503 16.4624 16.4638 16.9433 16.9452 17.2171 17.4686 17.4698 18.2412 18.3608 18.3618 18.4014 18.5409 18.5428 18.9720 19.1150 19.1168 19.5233 19.5241 19.6196 19.6698 20.1540 20.1551 20.5743 20.6570 20.6574 20.8259 21.5056 21.5069 22.4624 23.2393 24.1832 24.2022 24.2034 24.4523 24.4526 24.8060 25.0513 25.0521 25.0655 25.4395 25.4803 25.4807 25.5631 26.2863 26.2865 26.4694 26.4696 26.4741 26.6421 26.7034 26.7043 26.9739 27.1902 27.1907 27.7523 27.7537 27.9768 27.9784 28.3928 28.5388 28.7086 28.8597 28.8602 29.1175 29.4116 29.4132 29.7283 30.0578 30.1287 30.1290 30.5556 30.5591 31.3214 31.3225 31.5127 31.8740 32.1282 32.1298 32.6474 32.6488 33.4766 33.8086 33.8095 34.2104 35.1206 35.1209 35.1829 35.1856 35.4361 35.4365 35.9982 35.9985 36.1557 36.3254 36.6832 36.6834 37.0747 37.1589 37.1607 37.5015 37.8192 37.8195 38.5370 39.0628 39.0638 39.3584 39.3599 39.8909 40.1498 40.1505 41.2061 41.5270 41.5273 41.6676 42.5293 42.5304 43.0979 43.1623 43.1639 43.2538 43.2548 43.6299 44.0623 44.0628 44.4925 44.8709 45.2645 45.2663 46.7476 46.7486 47.3294 47.8092 47.8093 48.1874 48.4175 48.4704 48.4715 49.4542 49.7310 49.7312 49.8287 49.9884 49.9892 50.7042 50.7940 50.7956 51.5343 51.5349 51.7485 52.1447 52.4582 52.4588 53.2627 53.2642 53.9724 54.0985 54.1008 54.3577 54.7458 54.7474 56.5655 57.0737 57.0768 57.6955 58.0099 58.0114 58.2165 58.4156 58.7263 58.7286 58.8054 59.2181 59.3481 59.3485 59.6182 59.9493 59.9510 60.1549 60.1583 60.6455 60.6456 60.9090 61.4536 61.4552 62.1566 62.1581 62.2157 62.9725 63.4126 63.4159 63.6414 64.5334 64.5444 64.8151 64.8157 64.9007 64.9018 65.0833 65.6796 65.7530 65.7540 66.1501 66.1505 66.2479 66.5059 66.5782 66.5814 67.4998 67.5008 67.7709 67.8805 67.9907 67.9928 68.4360 68.4364 68.4798 68.8055 69.3485 69.6669 69.6673 69.8549 70.0983 70.0988 70.5339 70.5345 70.6360 71.3715 71.3729 71.3748 71.7351 71.7383 72.3514 72.3524 72.8238 72.9704 73.2038 73.2050 73.3294 73.3307 73.4086 74.5004 74.5460 74.5472 74.6881 75.6678 75.6691 76.1637 76.6394 76.6403 77.3318 77.4014 77.4025 77.5233 77.5244 78.1716 78.1724 78.3173 78.4035 78.5518 78.5536 79.1452 79.3316 79.3341 79.4928 79.4945 79.7430 79.9824 80.0968 80.0986 80.1314 81.1498 81.1532 81.3967 81.3982 81.5599 82.3050 82.3062 83.1906 83.7773 83.7780 84.0462 84.1207 84.1215 84.7452 84.7475 85.3325 85.3340 85.5562 85.5577 85.6409 85.7314 85.9030 86.0187 86.4211 86.4219 86.7306 86.7322 86.9338 87.4238 87.7180 87.7190 87.7703 88.6400 88.6401 88.7749 89.2326 89.2348 89.7933 90.4730 90.5032 90.7487 90.7496 91.1281 91.1289 91.4809 91.5583 91.5615 91.7474 92.6076 92.9257 93.0020 93.0032 93.9296 94.3717 94.5292 94.5338 94.7649 94.7660 95.3444 95.3450 95.8537 95.8546 96.2480 96.6588 96.6601 96.8350 97.8695 97.8704 98.3122 98.9217 98.9224 99.3128 99.3141 99.5780 100.1216 100.5795 100.5804 101.4365 101.6573 101.6581 102.8370 102.8382 103.1764 104.4921 104.4932 104.8930 105.3931 105.5774 105.5793 105.6626 106.1265 106.1816 106.1832 107.1157 107.1165 107.7039 107.8012 107.8042 108.1227 108.1239 108.5453 108.6924 108.6941 108.7073 110.0999 110.1008 110.2322 110.9086 111.0359 111.0369 111.5669 111.5678 112.7867 113.8432 113.8858 113.8873 114.0840 114.0855 114.2667 114.2672 114.7058 114.7063 114.9154 115.8785 116.4864 116.4901 116.8008 116.8983 116.8999 117.6588 118.8039 119.7858 119.7866 120.8924 121.4265 123.6501 123.6503 124.6197 124.6217 127.2600 127.2633 128.9498 131.2225 131.4450 131.4459 133.0100 133.2199 133.2221 133.7154 135.8126 136.9871 136.9878 137.4477 137.6881 137.8334 137.8340 138.5099 138.8437 139.0729 139.0745 139.3126 140.4044 140.4062 141.3470 141.3482 144.4002 144.4008 145.6542 145.6553 145.9221 147.8723 147.8746 149.5526 150.7990 151.8613 151.8639 151.8823 154.0183 154.0197 154.5813 154.5840 155.3311 155.5351 155.5365 155.6724 158.0139 158.0153 158.2370 158.3946 158.6883 158.6904 159.5012 159.7234 159.7911 159.7922 160.6388 160.6400 161.0672 161.0675 161.3485 161.8532 161.8538 163.5674 163.6147 163.9064 164.3622 164.3633 164.9378 164.9386 165.5555 165.8819 166.2318 166.2329 166.3915 166.6496 166.6502 166.6921 166.6939 167.6321 168.2244 168.5176 168.5685 168.5692 169.5497 169.6529 169.6541 169.7531 169.9295 169.9306 170.3116 170.4408 170.4421 170.5346 170.9491 171.0362 171.0367 171.5691 172.4452 172.4470 172.5662 172.5676 172.9735 172.9768 173.5036 173.5045 174.4147 174.4158 174.9217 175.1335 175.5345 175.5367 176.0420 176.0439 176.2469 176.4566 177.2134 177.4809 177.4817 177.9860 178.2434 178.2449 178.3149 178.3171 178.4017 178.8164 178.8187 179.0655 179.5996 179.6026 179.8320 180.0684 180.5297 180.5306 181.3220 181.3237 181.4455 182.1049 182.1281 182.1290 182.3287 182.4626 182.4633 182.7287 182.7299 182.8511 183.2143 183.9440 184.0334 184.0338 184.6766 184.6797 184.7043 184.9216 184.9223 185.3683 185.8952 185.9832 185.9839 186.6966 186.8844 186.8852 187.1847 187.4624 187.4648 187.7500 187.7509 188.4139 188.4145 188.9836 189.6938 189.9949 189.9954 191.1818 191.1849 191.4727 191.8068 191.8082 192.0428 192.0510 192.0528 192.9167 193.1951 193.1955 193.9102 193.9124 194.1974 194.9111 195.8109 195.8127 195.8289 195.9931 196.4666 196.4681 197.2359 197.2396 197.5428 197.9033 197.9040 198.4020 198.4057 198.4430 198.5137 198.8660 198.9534 198.9544 199.0989 199.1011 199.9063 200.0699 200.0719 200.9174 200.9181 201.2518 201.2530 201.4814 201.8555 202.4275 202.4389 203.2208 203.2243 203.3323 203.6164 203.6190 204.1147 204.2820 204.2829 205.6888 205.7667 205.8889 205.8894 205.9929 207.2011 207.2021 208.3791 208.4226 208.4234 209.7955 209.7967 209.8785 209.8797 210.4554 210.5690 210.5696 211.2253 212.4331 212.4338 212.6115 213.5876 214.0841 214.4545 214.4555 214.5967 214.5972 214.9341 214.9361 215.1668 216.1527 216.1542 216.2245 216.7972 216.8478 217.2107 217.2116 217.7917 217.7935 217.7947 218.3362 218.4545 218.8312 218.8318 219.4238 219.4252 219.6927 220.0404 220.0429 220.4512 220.4521 220.6884 220.7603 220.7618 221.0722 221.6173 221.6193 222.4016 222.4027 222.6869 223.1163 223.2667 223.7847 223.7853 223.9258 223.9262 224.4025 224.9287 224.9330 225.8228 226.1255 226.1263 226.6116 226.6772 226.6795 226.8466 226.8479 228.3232 228.3257 228.4871 228.9145 228.9166 229.3240 230.0659 230.0664 230.5411 230.7942 231.2195 231.2223 231.6232 231.6828 231.6842 232.6673 232.6686 232.8463 233.0726 233.0733 233.8946 234.3591 234.5489 234.7160 234.7185 235.4886 235.4908 235.7399 235.7428 236.4795 238.2123 238.2241 238.2244 238.3735 238.3741 238.6123 238.8124 239.2906 239.2910 240.1497 240.1978 240.1983 240.7206 240.8705 240.9166 240.9198 241.4477 241.4492 241.8501 242.2226 242.2244 242.3916 242.5992 242.9026 242.9040 243.1987 243.2368 243.2386 244.0927 244.1251 244.1263 244.9617 244.9638 245.1060 246.2383 246.3602 246.3615 246.3920 246.5387 247.1182 247.1196 247.6408 247.6426 248.2013 248.2029 249.2603 250.2915 251.0202 251.6529 251.6564 251.9795 251.9843 252.1715 253.1781 253.1801 253.9058 254.3311 254.3323 255.0233 255.8751 255.8751 256.0656 256.0675 256.5875 256.9695 257.3791 257.3796 257.5234 258.2368 258.2384 258.4038 259.6551 259.6607 261.3803 261.3824 263.0881 263.0899 263.1830 265.1877 267.3787 267.3835 267.8901 267.9666 267.9703 271.9529 272.2327 272.2348 274.2522 274.2538 274.3339 274.5697 274.7915 274.7921 275.0086 275.0102 275.6282 275.8068 275.8087 275.9366 278.0291 278.4458 278.4472 278.4546 279.8148 279.8158 280.1801 280.7996 281.3551 281.3563 282.2463 282.2469 282.8218 283.5421 283.5463 284.0924 284.7377 284.7388 284.9904 285.7428 285.7697 285.7721 286.5768 286.5796 286.9770 288.1333 288.1354 288.4243 294.2262 294.2275 294.9321 296.8711 296.8735 297.8882 350.6977 350.7490 350.7501 352.2113 352.2950 352.2951 364.9429 365.5557 365.5581 366.5326 366.8978 366.8986 368.3295 368.8092 368.8104 789.4311 803.8161 806.8452 806.8461 807.5202 807.5223 808.2285 809.6833 809.6841 811.9685 4052.9314 4068.4232 4071.0908 4071.0926 4072.6305 4072.6324 4073.0002 4074.5473 4074.5474 4078.3929</array>
<scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
</list>
</module>
<module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="atomicchargesspin">
<scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
<scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
<array dataType="xsd:integer" dictRef="cc:serial" size="25">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="25">C C C H H C C H H C H H C H C H C H H H C H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="25">-0.139239 -0.079333 -0.136433 0.072245 0.068969 -0.073685 -0.158681 0.064311 0.064045 -0.077170 0.065638 0.065775 -0.078780 0.074107 -0.078571 0.073515 -0.135252 0.070540 0.069816 0.072554 -0.073134 0.069523 0.071033 0.064320 0.063888</array>
<array dataType="xsd:double" dictRef="x:spin" size="25">0.046563 -0.004723 0.046408 0.002369 0.000763 -0.072439 1.004214 0.009113 0.009115 -0.072346 0.009075 0.009090 -0.004767 0.007926 -0.004619 0.007935 0.046414 0.002369 0.000743 0.007947 -0.072536 0.000778 0.002365 0.009125 0.009120</array>
</module>
</module>
<module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
<array dataType="xsd:integer" dictRef="cc:serial" size="25">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="25">C C C H H C C H H C H H C H C H C H H H C H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="25">-0.020605 0.126725 -0.020586 -0.039587 -0.039765 0.100289 -0.017352 -0.039553 -0.039546 0.100298 -0.039551 -0.039554 0.126781 -0.042201 0.126754 -0.042203 -0.020609 -0.039587 -0.039757 -0.042201 0.100273 -0.039775 -0.039613 -0.039551 -0.039522</array>
<array dataType="xsd:double" dictRef="x:spin" size="25">0.035086 0.000014 0.035085 0.001228 0.000291 0.073181 0.640481 0.001115 0.001116 0.073170 0.001111 0.001115 0.000011 0.007817 0.000013 0.007816 0.035089 0.001228 0.000290 0.007817 0.073179 0.000291 0.001226 0.001117 0.001112</array>
</module>
<module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="mayercharges">
<array dataType="xsd:integer" dictRef="cc:serial" size="25">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="25">C C C H H C C H H C H H C H C H C H H H C H H H H</array>
<array dataType="xsd:double" dictRef="o:na" size="25">6.1392 6.0793 6.1364 0.9278 0.9310 6.0737 6.1587 0.9357 0.9360 6.0772 0.9344 0.9342 6.0788 0.9259 6.0786 0.9265 6.1353 0.9295 0.9302 0.9274 6.0731 0.9305 0.9290 0.9357 0.9361</array>
<array dataType="xsd:double" dictRef="o:za" size="25">6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000</array>
<array dataType="xsd:double" dictRef="o:qa" size="25">-0.1392 -0.0793 -0.1364 0.0722 0.0690 -0.0737 -0.1587 0.0643 0.0640 -0.0772 0.0656 0.0658 -0.0788 0.0741 -0.0786 0.0735 -0.1353 0.0705 0.0698 0.0726 -0.0731 0.0695 0.0710 0.0643 0.0639</array>
<array dataType="xsd:double" dictRef="o:va" size="25">3.7995 3.8553 3.7994 1.0037 1.0055 3.8689 3.7162 1.0056 1.0057 3.8686 1.0056 1.0055 3.8559 0.9986 3.8550 0.9987 3.7995 1.0041 1.0056 0.9990 3.8683 1.0053 1.0043 1.0055 1.0055</array>
<array dataType="xsd:double" dictRef="o:bva" size="25">3.7963 3.8552 3.7963 1.0037 1.0055 3.8645 2.9540 1.0055 1.0056 3.8641 1.0055 1.0054 3.8559 0.9985 3.8550 0.9986 3.7964 1.0041 1.0056 0.9989 3.8638 1.0053 1.0043 1.0054 1.0054</array>
<array dataType="xsd:double" dictRef="o:fa" size="25">0.0031 0.0000 0.0031 0.0000 0.0000 0.0045 0.7622 0.0001 0.0001 0.0044 0.0001 0.0001 0.0000 0.0001 0.0000 0.0001 0.0031 0.0000 0.0000 0.0001 0.0045 0.0000 0.0000 0.0001 0.0001</array>
</module>
<module cmlx:templateRef="bonds">
<array dataType="xsd:double" dictRef="x:distance" size="27">0.9426 0.9234 0.9428 0.9813 0.9433 0.9804 0.9815 0.9227 0.9425 0.9813 0.9771 0.9814 0.9811 0.9769 0.9773 0.9814 0.9810 0.9427 0.9812 0.9810 0.9429 0.9805 0.9813 0.9814 0.9229 0.9807 0.9810</array>
<matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="27">0 1 0 9 0 12 0 13 1 2 1 3 1 4 2 5 2 14 2 15 5 6 5 7 5 8 6 9 6 20 9 10 9 11 12 16 12 21 12 22 14 16 14 17 14 18 16 19 16 20 20 23 20 24</matrix>
</module>
</module>
<module cmlx:templateRef="mp2" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">-389.653930445</scalar>
</module>
<module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-389.653930444806</scalar>
</module>
<module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
<array dataType="xsd:double" dictRef="cc:dipole" size="9">1.47469 -1.25077 0.22392 -0.27866 0.23635 -0.04231 -1.39138 1.17993 -0.21144</array>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.31087</scalar>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">0.79016</scalar>
</module>
</module>
</module>
</module>
</module>
</module>
