<?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">6.0.0</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="3">1 2 3</array>
<array dataType="xsd:string" dictRef="o:primitive" size="3">12s6p3d1f 12s6p3d1f 5s3p1d</array>
<array dataType="xsd:string" dictRef="o:contraction" size="3">6s3p3d1f 6s3p3d1f 3s3p1d</array>
</list>
<list dictRef="atombasis">
<array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="59">N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
<array dataType="xsd:integer" dictRef="o:group" size="59">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
</list>
</module>
</parameterList>
<molecule id="molecule">
<atomArray>
<atom elementType="N" id="a1" x3="-2.417292" y3="0.792146" z3="-0.066687"/>
<atom elementType="N" id="a2" x3="2.881287" y3="1.929945" z3="1.373382"/>
<atom elementType="C" id="a3" x3="-4.446887" y3="-0.512763" z3="-0.288788"/>
<atom elementType="C" id="a4" x3="3.777647" y3="-0.35701" z3="1.101842"/>
<atom elementType="C" id="a5" x3="-3.825066" y3="-1.593242" z3="-1.159476"/>
<atom elementType="C" id="a6" x3="4.644289" y3="-1.307663" z3="0.272328"/>
<atom elementType="C" id="a7" x3="-3.442287" y3="0.100577" z3="0.690935"/>
<atom elementType="C" id="a8" x3="3.905739" y3="1.091534" z3="0.641656"/>
<atom elementType="C" id="a9" x3="-4.786809" y3="-2.042561" z3="-2.2553"/>
<atom elementType="C" id="a10" x3="4.314305" y3="-2.785492" z3="0.519576"/>
<atom elementType="C" id="a11" x3="-4.129121" y3="1.061242" z3="1.665155"/>
<atom elementType="C" id="a12" x3="5.278132" y3="1.687039" z3="0.903134"/>
<atom elementType="C" id="a13" x3="-4.064292" y3="-2.97206" z3="-3.231144"/>
<atom elementType="C" id="a14" x3="-6.013844" y3="-2.7511" z3="-1.685968"/>
<atom elementType="C" id="a15" x3="5.116989" y3="-3.652525" z3="-0.447866"/>
<atom elementType="C" id="a16" x3="4.611357" y3="-3.198723" z3="1.95899"/>
<atom elementType="C" id="a17" x3="-1.161772" y3="1.068514" z3="0.323813"/>
<atom elementType="C" id="a18" x3="1.485502" y3="1.64238" z3="1.021051"/>
<atom elementType="C" id="a19" x3="-0.332395" y3="1.839674" z3="-0.517751"/>
<atom elementType="C" id="a20" x3="0.966989" y3="2.121391" z3="-0.176505"/>
<atom elementType="C" id="a21" x3="-0.613182" y3="0.606403" z3="1.53569"/>
<atom elementType="C" id="a22" x3="0.690799" y3="0.888084" z3="1.872576"/>
<atom elementType="H" id="a23" x3="-5.269073" y3="-0.931425" z3="0.289858"/>
<atom elementType="H" id="a24" x3="-4.856406" y3="0.280524" z3="-0.919576"/>
<atom elementType="H" id="a25" x3="4.061568" y3="-0.429589" z3="2.153272"/>
<atom elementType="H" id="a26" x3="2.735445" y3="-0.668807" z3="1.001214"/>
<atom elementType="H" id="a27" x3="-3.547655" y3="-2.450914" z3="-0.543198"/>
<atom elementType="H" id="a28" x3="-2.91228" y3="-1.208784" z3="-1.622062"/>
<atom elementType="H" id="a29" x3="5.698553" y3="-1.144963" z3="0.498882"/>
<atom elementType="H" id="a30" x3="4.490008" y3="-1.091586" z3="-0.786987"/>
<atom elementType="H" id="a31" x3="-2.964446" y3="-0.710481" z3="1.250236"/>
<atom elementType="H" id="a32" x3="3.658899" y3="1.162118" z3="-0.421982"/>
<atom elementType="H" id="a33" x3="-5.121334" y3="-1.157964" z3="-2.809481"/>
<atom elementType="H" id="a34" x3="3.247607" y3="-2.940733" z3="0.321993"/>
<atom elementType="H" id="a35" x3="-2.743318" y3="1.248877" z3="-0.905623"/>
<atom elementType="H" id="a36" x3="3.005972" y3="1.77094" z3="2.380601"/>
<atom elementType="H" id="a37" x3="-4.852139" y3="0.526333" z3="2.273573"/>
<atom elementType="H" id="a38" x3="-4.649965" y3="1.843681" z3="1.118357"/>
<atom elementType="H" id="a39" x3="-3.399377" y3="1.527755" z3="2.323138"/>
<atom elementType="H" id="a40" x3="6.025424" y3="1.151155" z3="0.326729"/>
<atom elementType="H" id="a41" x3="5.546228" y3="1.608902" z3="1.954732"/>
<atom elementType="H" id="a42" x3="5.321651" y3="2.732335" z3="0.602826"/>
<atom elementType="H" id="a43" x3="-3.200463" y3="-2.477955" z3="-3.671053"/>
<atom elementType="H" id="a44" x3="-4.730194" y3="-3.273193" z3="-4.035383"/>
<atom elementType="H" id="a45" x3="-3.722938" y3="-3.867982" z3="-2.717313"/>
<atom elementType="H" id="a46" x3="-6.634322" y3="-3.128205" z3="-2.494796"/>
<atom elementType="H" id="a47" x3="-6.621358" y3="-2.078937" z3="-1.08627"/>
<atom elementType="H" id="a48" x3="-5.712261" y3="-3.593797" z3="-1.067706"/>
<atom elementType="H" id="a49" x3="4.867942" y3="-4.701167" z3="-0.312117"/>
<atom elementType="H" id="a50" x3="6.183233" y3="-3.530073" z3="-0.272895"/>
<atom elementType="H" id="a51" x3="4.903731" y3="-3.382872" z3="-1.47945"/>
<atom elementType="H" id="a52" x3="4.456152" y3="-4.267524" z3="2.077145"/>
<atom elementType="H" id="a53" x3="3.960635" y3="-2.689316" z3="2.66546"/>
<atom elementType="H" id="a54" x3="5.645788" y3="-2.97795" z3="2.212435"/>
<atom elementType="H" id="a55" x3="-0.733248" y3="2.215935" z3="-1.446044"/>
<atom elementType="H" id="a56" x3="1.578577" y3="2.719243" z3="-0.83594"/>
<atom elementType="H" id="a57" x3="-1.214318" y3="0.029721" z3="2.217164"/>
<atom elementType="H" id="a58" x3="1.087545" y3="0.526442" z3="2.810264"/>
<atom elementType="H" id="a59" x3="3.084944" y3="2.917968" z3="1.180149"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a7" order="S"/>
<bond atomRefs2="a1 a17" order="S"/>
<bond atomRefs2="a1 a35" order="S"/>
<bond atomRefs2="a2 a18" order="S"/>
<bond atomRefs2="a2 a59" order="S"/>
<bond atomRefs2="a2 a36" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a7" order="S"/>
<bond atomRefs2="a3 a24" order="S"/>
<bond atomRefs2="a3 a5" order="S"/>
<bond atomRefs2="a3 a23" order="S"/>
<bond atomRefs2="a4 a25" order="S"/>
<bond atomRefs2="a4 a8" order="S"/>
<bond atomRefs2="a4 a26" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a28" order="S"/>
<bond atomRefs2="a5 a27" order="S"/>
<bond atomRefs2="a5 a9" order="S"/>
<bond atomRefs2="a6 a29" order="S"/>
<bond atomRefs2="a6 a30" order="S"/>
<bond atomRefs2="a6 a10" order="S"/>
<bond atomRefs2="a7 a31" order="S"/>
<bond atomRefs2="a7 a11" order="S"/>
<bond atomRefs2="a8 a12" order="S"/>
<bond atomRefs2="a8 a32" order="S"/>
<bond atomRefs2="a9 a14" order="S"/>
<bond atomRefs2="a9 a33" order="S"/>
<bond atomRefs2="a9 a13" order="S"/>
<bond atomRefs2="a10 a16" order="S"/>
<bond atomRefs2="a10 a34" order="S"/>
<bond atomRefs2="a10 a15" order="S"/>
<bond atomRefs2="a11 a39" order="S"/>
<bond atomRefs2="a11 a38" order="S"/>
<bond atomRefs2="a11 a37" order="S"/>
<bond atomRefs2="a12 a42" order="S"/>
<bond atomRefs2="a12 a40" order="S"/>
<bond atomRefs2="a12 a41" order="S"/>
<bond atomRefs2="a13 a44" order="S"/>
<bond atomRefs2="a13 a43" order="S"/>
<bond atomRefs2="a13 a45" order="S"/>
<bond atomRefs2="a14 a47" order="S"/>
<bond atomRefs2="a14 a48" order="S"/>
<bond atomRefs2="a14 a46" order="S"/>
<bond atomRefs2="a15 a49" order="S"/>
<bond atomRefs2="a15 a50" order="S"/>
<bond atomRefs2="a15 a51" order="S"/>
<bond atomRefs2="a16 a52" order="S"/>
<bond atomRefs2="a16 a54" order="S"/>
<bond atomRefs2="a16 a53" order="S"/>
<bond atomRefs2="a17 a19" order="S"/>
<bond atomRefs2="a17 a21" order="S"/>
<bond atomRefs2="a18 a22" order="S"/>
<bond atomRefs2="a18 a20" order="S"/>
<bond atomRefs2="a19 a55" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a20 a56" order="S"/>
<bond atomRefs2="a21 a22" order="S"/>
<bond atomRefs2="a21 a57" order="S"/>
<bond atomRefs2="a22 a58" order="S"/>
</bondArray>
<formula concise="C20H37N2">
<atomArray count="20 37 2" elementType="C H N"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">268.2273999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C20H37N2/c1-15(2)7-9-17(5)21-19-11-13-20(14-12-19)22-18(6)10-8-16(3)4/h11-18,21H,7-10,22H2,1-6H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,11,12,5,6,3,4,19,21,20,22,9,10,7,8,17,18,1,2/E:(1,2)(3,4)(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,19.3,20.3,22.4/rA:59nNN4CCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;s17;s18s19;s17;s18s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;s2;/rC:-2.4173,.7921,-.0667;2.8813,1.9299,1.3734;-4.4469,-.5128,-.2888;3.7776,-.357,1.1018;-3.8251,-1.5932,-1.1595;4.6443,-1.3077,.2723;-3.4423,.1006,.6909;3.9057,1.0915,.6417;-4.7868,-2.0426,-2.2553;4.3143,-2.7855,.5196;-4.1291,1.0612,1.6652;5.2781,1.687,.9031;-4.0643,-2.9721,-3.2311;-6.0138,-2.7511,-1.686;5.117,-3.6525,-.4479;4.6114,-3.1987,1.959;-1.1618,1.0685,.3238;1.4855,1.6424,1.0211;-.3324,1.8397,-.5178;.967,2.1214,-.1765;-.6132,.6064,1.5357;.6908,.8881,1.8726;-5.2691,-.9314,.2899;-4.8564,.2805,-.9196;4.0616,-.4296,2.1533;2.7354,-.6688,1.0012;-3.5477,-2.4509,-.5432;-2.9123,-1.2088,-1.6221;5.6986,-1.145,.4989;4.49,-1.0916,-.787;-2.9644,-.7105,1.2502;3.6589,1.1621,-.422;-5.1213,-1.158,-2.8095;3.2476,-2.9407,.322;-2.7433,1.2489,-.9056;3.006,1.7709,2.3806;-4.8521,.5263,2.2736;-4.65,1.8437,1.1184;-3.3994,1.5278,2.3231;6.0254,1.1512,.3267;5.5462,1.6089,1.9547;5.3217,2.7323,.6028;-3.2005,-2.478,-3.6711;-4.7302,-3.2732,-4.0354;-3.7229,-3.868,-2.7173;-6.6343,-3.1282,-2.4948;-6.6214,-2.0789,-1.0863;-5.7123,-3.5938,-1.0677;4.8679,-4.7012,-.3121;6.1832,-3.5301,-.2729;4.9037,-3.3829,-1.4794;4.4562,-4.2675,2.0771;3.9606,-2.6893,2.6655;5.6458,-2.9779,2.2124;-.7332,2.2159,-1.446;1.5786,2.7192,-.8359;-1.2143,.0297,2.2172;1.0875,.5264,2.8103;3.0849,2.918,1.1801;</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">WB97X-D3</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</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">0.195728</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
</list>
<scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.250000</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">1485</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">77PD_t15_C0183_OptFreq</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">170</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1443</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1814.2343473805 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">CNVKDIIS</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</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">50</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">24</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    (grad. norm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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">1.000e-02</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</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">Quad. conv. algorithm</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">NR</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">Pseudo random numbers</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">canonical</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">Preconditioner</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</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>
</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">125</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">1.000e-12 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-13 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">TolG</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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>
<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">WB97X-D3</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</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">0.195728</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
</list>
<scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.250000</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">1485</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">77PD_t15_C0183_OptFreq</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">170</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1443</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1805.2176825195 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">CNVKDIIS</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</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">1</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">24</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    (grad. norm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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">1.000e-02</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</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">Quad. conv. algorithm</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">NR</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">Pseudo random numbers</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">canonical</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">Preconditioner</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</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>
</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">125</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">1.000e-12 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-13 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">TolG</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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>
<module cmlx:templateRef="input" id="initialization">
<module cmlx:templateRef="job">
<molecule id="initial">
<atomArray>
<atom elementType="N" id="a1" x3="-2.41729232" y3="0.79214564" z3="-0.0666867">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
</atom>
<atom elementType="N" id="a2" x3="2.88128696" y3="1.92994526" z3="1.37338217">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
</atom>
<atom elementType="C" id="a3" x3="-4.44688676" y3="-0.51276307" z3="-0.2887877">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a4" x3="3.77764706" y3="-0.3570105" z3="1.10184229">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a5" x3="-3.82506625" y3="-1.59324196" z3="-1.15947632">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a6" x3="4.64428932" y3="-1.30766272" z3="0.27232781">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a7" x3="-3.44228684" y3="0.10057722" z3="0.69093479">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a8" x3="3.90573947" y3="1.09153426" z3="0.64165551">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a9" x3="-4.7868089" y3="-2.0425614" z3="-2.25529993">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a10" x3="4.31430548" y3="-2.78549207" z3="0.51957619">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a11" x3="-4.12912098" y3="1.06124224" z3="1.66515498">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a12" x3="5.27813187" y3="1.68703892" z3="0.90313441">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a13" x3="-4.06429186" y3="-2.97206014" z3="-3.2311437">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a14" x3="-6.01384415" y3="-2.7511002" z3="-1.68596829">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a15" x3="5.11698894" y3="-3.65252533" z3="-0.4478656">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a16" x3="4.61135688" y3="-3.19872312" z3="1.95899041">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a17" x3="-1.1617723" y3="1.06851372" z3="0.32381319">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a18" x3="1.48550161" y3="1.64237989" z3="1.02105109">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a19" x3="-0.33239461" y3="1.83967402" z3="-0.517751">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a20" x3="0.96698947" y3="2.12139133" z3="-0.17650517">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a21" x3="-0.61318242" y3="0.60640304" z3="1.53569047">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="C" id="a22" x3="0.69079881" y3="0.88808398" z3="1.87257559">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="H" id="a23" x3="-5.26907274" y3="-0.93142481" z3="0.28985786">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a24" x3="-4.85640561" y3="0.28052369" z3="-0.91957631">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a25" x3="4.06156814" y3="-0.42958887" z3="2.15327157">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a26" x3="2.73544502" y3="-0.66880715" z3="1.00121431">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a27" x3="-3.54765479" y3="-2.45091443" z3="-0.54319765">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a28" x3="-2.91227963" y3="-1.20878421" z3="-1.62206179">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a29" x3="5.69855257" y3="-1.14496287" z3="0.49888194">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a30" x3="4.49000819" y3="-1.09158615" z3="-0.78698707">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a31" x3="-2.96444637" y3="-0.7104806" z3="1.25023636">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a32" x3="3.65889917" y3="1.16211807" z3="-0.42198197">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a33" x3="-5.12133361" y3="-1.15796351" z3="-2.80948125">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a34" x3="3.24760717" y3="-2.94073251" z3="0.32199319">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a35" x3="-2.74331803" y3="1.24887676" z3="-0.90562318">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a36" x3="3.00597198" y3="1.77094003" z3="2.38060131">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a37" x3="-4.85213881" y3="0.52633251" z3="2.27357337">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a38" x3="-4.64996453" y3="1.84368111" z3="1.11835736">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a39" x3="-3.39937689" y3="1.52775535" z3="2.32313781">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a40" x3="6.0254244" y3="1.15115515" z3="0.32672851">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a41" x3="5.54622802" y3="1.60890234" z3="1.95473183">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a42" x3="5.32165125" y3="2.73233525" z3="0.60282618">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a43" x3="-3.20046254" y3="-2.47795534" z3="-3.67105268">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a44" x3="-4.73019389" y3="-3.27319341" z3="-4.03538275">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a45" x3="-3.72293778" y3="-3.86798239" z3="-2.71731253">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a46" x3="-6.634322" y3="-3.12820548" z3="-2.49479558">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a47" x3="-6.62135778" y3="-2.07893659" z3="-1.08626968">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a48" x3="-5.71226078" y3="-3.59379746" z3="-1.06770594">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a49" x3="4.86794244" y3="-4.70116711" z3="-0.31211674">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a50" x3="6.18323307" y3="-3.53007252" z3="-0.27289474">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a51" x3="4.90373096" y3="-3.38287223" z3="-1.47944987">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a52" x3="4.45615151" y3="-4.26752448" z3="2.07714533">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a53" x3="3.96063543" y3="-2.68931559" z3="2.66546005">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a54" x3="5.64578762" y3="-2.97795032" z3="2.21243467">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a55" x3="-0.73324762" y3="2.21593476" z3="-1.44604432">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a56" x3="1.57857721" y3="2.71924253" z3="-0.83593989">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a57" x3="-1.21431799" y3="0.02972099" z3="2.21716442">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a58" x3="1.08754502" y3="0.52644207" z3="2.81026406">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="H" id="a59" x3="3.08494372" y3="2.91796843" z3="1.18014928">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a7" order="S"/>
<bond atomRefs2="a1 a17" order="S"/>
<bond atomRefs2="a1 a35" order="S"/>
<bond atomRefs2="a2 a18" order="S"/>
<bond atomRefs2="a2 a59" order="S"/>
<bond atomRefs2="a2 a36" order="S"/>
<bond atomRefs2="a2 a8" order="S"/>
<bond atomRefs2="a3 a7" order="S"/>
<bond atomRefs2="a3 a24" order="S"/>
<bond atomRefs2="a3 a5" order="S"/>
<bond atomRefs2="a3 a23" order="S"/>
<bond atomRefs2="a4 a25" order="S"/>
<bond atomRefs2="a4 a8" order="S"/>
<bond atomRefs2="a4 a26" order="S"/>
<bond atomRefs2="a4 a6" order="S"/>
<bond atomRefs2="a5 a28" order="S"/>
<bond atomRefs2="a5 a27" order="S"/>
<bond atomRefs2="a5 a9" order="S"/>
<bond atomRefs2="a6 a29" order="S"/>
<bond atomRefs2="a6 a30" order="S"/>
<bond atomRefs2="a6 a10" order="S"/>
<bond atomRefs2="a7 a31" order="S"/>
<bond atomRefs2="a7 a11" order="S"/>
<bond atomRefs2="a8 a12" order="S"/>
<bond atomRefs2="a8 a32" order="S"/>
<bond atomRefs2="a9 a14" order="S"/>
<bond atomRefs2="a9 a33" order="S"/>
<bond atomRefs2="a9 a13" order="S"/>
<bond atomRefs2="a10 a16" order="S"/>
<bond atomRefs2="a10 a34" order="S"/>
<bond atomRefs2="a10 a15" order="S"/>
<bond atomRefs2="a11 a39" order="S"/>
<bond atomRefs2="a11 a38" order="S"/>
<bond atomRefs2="a11 a37" order="S"/>
<bond atomRefs2="a12 a42" order="S"/>
<bond atomRefs2="a12 a40" order="S"/>
<bond atomRefs2="a12 a41" order="S"/>
<bond atomRefs2="a13 a44" order="S"/>
<bond atomRefs2="a13 a43" order="S"/>
<bond atomRefs2="a13 a45" order="S"/>
<bond atomRefs2="a14 a47" order="S"/>
<bond atomRefs2="a14 a48" order="S"/>
<bond atomRefs2="a14 a46" order="S"/>
<bond atomRefs2="a15 a49" order="S"/>
<bond atomRefs2="a15 a50" order="S"/>
<bond atomRefs2="a15 a51" order="S"/>
<bond atomRefs2="a16 a52" order="S"/>
<bond atomRefs2="a16 a54" order="S"/>
<bond atomRefs2="a16 a53" order="S"/>
<bond atomRefs2="a17 a19" order="S"/>
<bond atomRefs2="a17 a21" order="S"/>
<bond atomRefs2="a18 a22" order="S"/>
<bond atomRefs2="a18 a20" order="S"/>
<bond atomRefs2="a19 a55" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a20 a56" order="S"/>
<bond atomRefs2="a21 a22" order="S"/>
<bond atomRefs2="a21 a57" order="S"/>
<bond atomRefs2="a22 a58" order="S"/>
</bondArray>
<formula concise="C20H37N2">
<atomArray count="20 37 2" elementType="C H N"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">268.2273999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C20H37N2/c1-15(2)7-9-17(5)21-19-11-13-20(14-12-19)22-18(6)10-8-16(3)4/h11-18,21H,7-10,22H2,1-6H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,11,12,5,6,3,4,19,21,20,22,9,10,7,8,17,18,1,2/E:(1,2)(3,4)(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,19.3,20.3,22.4/rA:59nNN4CCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;s17;s18s19;s17;s18s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;s2;/rC:-2.4173,.7921,-.0667;2.8813,1.9299,1.3734;-4.4469,-.5128,-.2888;3.7776,-.357,1.1018;-3.8251,-1.5932,-1.1595;4.6443,-1.3077,.2723;-3.4423,.1006,.6909;3.9057,1.0915,.6417;-4.7868,-2.0426,-2.2553;4.3143,-2.7855,.5196;-4.1291,1.0612,1.6652;5.2781,1.687,.9031;-4.0643,-2.9721,-3.2311;-6.0138,-2.7511,-1.686;5.117,-3.6525,-.4479;4.6114,-3.1987,1.959;-1.1618,1.0685,.3238;1.4855,1.6424,1.0211;-.3324,1.8397,-.5178;.967,2.1214,-.1765;-.6132,.6064,1.5357;.6908,.8881,1.8726;-5.2691,-.9314,.2899;-4.8564,.2805,-.9196;4.0616,-.4296,2.1533;2.7354,-.6688,1.0012;-3.5477,-2.4509,-.5432;-2.9123,-1.2088,-1.6221;5.6986,-1.145,.4989;4.49,-1.0916,-.787;-2.9644,-.7105,1.2502;3.6589,1.1621,-.422;-5.1213,-1.158,-2.8095;3.2476,-2.9407,.322;-2.7433,1.2489,-.9056;3.006,1.7709,2.3806;-4.8521,.5263,2.2736;-4.65,1.8437,1.1184;-3.3994,1.5278,2.3231;6.0254,1.1512,.3267;5.5462,1.6089,1.9547;5.3217,2.7323,.6028;-3.2005,-2.478,-3.6711;-4.7302,-3.2732,-4.0354;-3.7229,-3.868,-2.7173;-6.6343,-3.1282,-2.4948;-6.6214,-2.0789,-1.0863;-5.7123,-3.5938,-1.0677;4.8679,-4.7012,-.3121;6.1832,-3.5301,-.2729;4.9037,-3.3829,-1.4794;4.4562,-4.2675,2.0771;3.9606,-2.6893,2.6655;5.6458,-2.978,2.2124;-.7332,2.2159,-1.446;1.5786,2.7192,-.8359;-1.2143,.0297,2.2172;1.0875,.5264,2.8103;3.0849,2.918,1.1801;</scalar>
</formula>
</molecule>
<scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
<array dataType="xsd:string" dictRef="cc:keywords" size="8">wB97X-D3 TightOpt Freq def2-TZVPPD def2/J RIJCOSX TightSCF defgrid3</array>
<module cmlx:templateRef="block">
<scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
<scalar dataType="xsd:string" dictRef="o:parameters">8192</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">nprocs 8</scalar>
</module>
<module cmlx:templateRef="block">
<scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
<scalar dataType="xsd:string" dictRef="o:parameters"/>
<scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
<scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
</module>
<module cmlx:templateRef="block">
<scalar dataType="xsd:string" dictRef="o:type">elprop</scalar>
<scalar dataType="xsd:string" dictRef="o:parameters"/>
<scalar dataType="xsd:string" dictRef="o:parameter">Dipole true</scalar>
<scalar dataType="xsd:string" dictRef="o:parameter">Quadrupole true</scalar>
<scalar dataType="xsd:string" dictRef="o:parameter">Polar 1</scalar>
</module>
</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefined" id="otherComponents">
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="N" id="a1" x3="-2.43178" y3="0.817514" z3="-0.101259"/>
<atom elementType="N" id="a2" x3="2.868221" y3="1.895036" z3="1.389946"/>
<atom elementType="C" id="a3" x3="-4.481896" y3="-0.477525" z3="-0.299556"/>
<atom elementType="C" id="a4" x3="3.809007" y3="-0.385141" z3="1.091462"/>
<atom elementType="C" id="a5" x3="-3.907137" y3="-1.587479" z3="-1.179244"/>
<atom elementType="C" id="a6" x3="4.728287" y3="-1.303653" z3="0.282588"/>
<atom elementType="C" id="a7" x3="-3.464362" y3="0.134958" z3="0.665887"/>
<atom elementType="C" id="a8" x3="3.924302" y3="1.072965" z3="0.666475"/>
<atom elementType="C" id="a9" x3="-4.87477" y3="-2.065221" z3="-2.267593"/>
<atom elementType="C" id="a10" x3="4.436141" y3="-2.793731" z3="0.494966"/>
<atom elementType="C" id="a11" x3="-4.128209" y3="1.087129" z3="1.662679"/>
<atom elementType="C" id="a12" x3="5.280766" y3="1.692632" z3="0.957152"/>
<atom elementType="C" id="a13" x3="-4.167498" y3="-3.033205" z3="-3.218747"/>
<atom elementType="C" id="a14" x3="-6.125283" y3="-2.72351" z3="-1.682386"/>
<atom elementType="C" id="a15" x3="5.303814" y3="-3.629114" z3="-0.446263"/>
<atom elementType="C" id="a16" x3="4.659094" y3="-3.217639" z3="1.947111"/>
<atom elementType="C" id="a17" x3="-1.170912" y3="1.082373" z3="0.296342"/>
<atom elementType="C" id="a18" x3="1.47146" y3="1.624909" z3="1.023244"/>
<atom elementType="C" id="a19" x3="-0.321617" y3="1.842238" z3="-0.537607"/>
<atom elementType="C" id="a20" x3="0.97662" y3="2.109052" z3="-0.180014"/>
<atom elementType="C" id="a21" x3="-0.645433" y3="0.622855" z3="1.519188"/>
<atom elementType="C" id="a22" x3="0.659327" y3="0.892118" z3="1.870895"/>
<atom elementType="H" id="a23" x3="-5.307737" y3="-0.867088" z3="0.295731"/>
<atom elementType="H" id="a24" x3="-4.892712" y3="0.320482" z3="-0.928208"/>
<atom elementType="H" id="a25" x3="4.049426" y3="-0.467284" z3="2.156329"/>
<atom elementType="H" id="a26" x3="2.77836" y3="-0.717314" z3="0.950997"/>
<atom elementType="H" id="a27" x3="-3.629374" y3="-2.439673" z3="-0.550999"/>
<atom elementType="H" id="a28" x3="-2.98899" y3="-1.23278" z3="-1.655185"/>
<atom elementType="H" id="a29" x3="5.772347" y3="-1.115195" z3="0.546277"/>
<atom elementType="H" id="a30" x3="4.612937" y3="-1.073426" z3="-0.780908"/>
<atom elementType="H" id="a31" x3="-2.98584" y3="-0.682786" z3="1.211476"/>
<atom elementType="H" id="a32" x3="3.683437" y3="1.166048" z3="-0.393369"/>
<atom elementType="H" id="a33" x3="-5.18792" y3="-1.190727" z3="-2.848851"/>
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<bond atomRefs2="a5 a28" order="S"/>
<bond atomRefs2="a5 a27" order="S"/>
<bond atomRefs2="a5 a9" order="S"/>
<bond atomRefs2="a6 a10" order="S"/>
<bond atomRefs2="a6 a30" order="S"/>
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<bond atomRefs2="a7 a31" order="S"/>
<bond atomRefs2="a7 a11" order="S"/>
<bond atomRefs2="a8 a12" order="S"/>
<bond atomRefs2="a8 a32" order="S"/>
<bond atomRefs2="a9 a13" order="S"/>
<bond atomRefs2="a9 a33" order="S"/>
<bond atomRefs2="a9 a14" order="S"/>
<bond atomRefs2="a10 a16" order="S"/>
<bond atomRefs2="a10 a34" order="S"/>
<bond atomRefs2="a10 a15" order="S"/>
<bond atomRefs2="a11 a39" order="S"/>
<bond atomRefs2="a11 a38" order="S"/>
<bond atomRefs2="a11 a37" order="S"/>
<bond atomRefs2="a12 a41" order="S"/>
<bond atomRefs2="a12 a40" order="S"/>
<bond atomRefs2="a12 a42" order="S"/>
<bond atomRefs2="a13 a43" order="S"/>
<bond atomRefs2="a13 a45" order="S"/>
<bond atomRefs2="a13 a44" order="S"/>
<bond atomRefs2="a14 a47" order="S"/>
<bond atomRefs2="a14 a48" order="S"/>
<bond atomRefs2="a14 a46" order="S"/>
<bond atomRefs2="a15 a49" order="S"/>
<bond atomRefs2="a15 a50" order="S"/>
<bond atomRefs2="a15 a51" order="S"/>
<bond atomRefs2="a16 a54" order="S"/>
<bond atomRefs2="a16 a53" order="S"/>
<bond atomRefs2="a16 a52" order="S"/>
<bond atomRefs2="a17 a19" order="S"/>
<bond atomRefs2="a17 a21" order="S"/>
<bond atomRefs2="a18 a22" order="S"/>
<bond atomRefs2="a18 a20" order="S"/>
<bond atomRefs2="a19 a55" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a20 a56" order="S"/>
<bond atomRefs2="a21 a22" order="S"/>
<bond atomRefs2="a21 a57" order="S"/>
<bond atomRefs2="a22 a58" order="S"/>
</bondArray>
<formula concise="C20H37N2">
<atomArray count="20 37 2" elementType="C H N"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">268.2273999999999</scalar>
</property>
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</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
<molecule id="molecule">
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<bond atomRefs2="a6 a29" order="S"/>
<bond atomRefs2="a7 a31" order="S"/>
<bond atomRefs2="a7 a11" order="S"/>
<bond atomRefs2="a8 a12" order="S"/>
<bond atomRefs2="a8 a32" order="S"/>
<bond atomRefs2="a9 a13" order="S"/>
<bond atomRefs2="a9 a33" order="S"/>
<bond atomRefs2="a9 a14" order="S"/>
<bond atomRefs2="a10 a16" order="S"/>
<bond atomRefs2="a10 a34" order="S"/>
<bond atomRefs2="a10 a15" order="S"/>
<bond atomRefs2="a11 a39" order="S"/>
<bond atomRefs2="a11 a38" order="S"/>
<bond atomRefs2="a11 a37" order="S"/>
<bond atomRefs2="a12 a41" order="S"/>
<bond atomRefs2="a12 a40" order="S"/>
<bond atomRefs2="a12 a42" order="S"/>
<bond atomRefs2="a13 a43" order="S"/>
<bond atomRefs2="a13 a45" order="S"/>
<bond atomRefs2="a13 a44" order="S"/>
<bond atomRefs2="a14 a47" order="S"/>
<bond atomRefs2="a14 a48" order="S"/>
<bond atomRefs2="a14 a46" order="S"/>
<bond atomRefs2="a15 a49" order="S"/>
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<bond atomRefs2="a17 a21" order="S"/>
<bond atomRefs2="a18 a22" order="S"/>
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<bond atomRefs2="a19 a55" order="S"/>
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<bond atomRefs2="a21 a22" order="S"/>
<bond atomRefs2="a21 a57" order="S"/>
<bond atomRefs2="a22 a58" order="S"/>
</bondArray>
<formula concise="C20H37N2">
<atomArray count="20 37 2" elementType="C H N"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">268.2273999999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C20H37N2/c1-15(2)7-9-17(5)21-19-11-13-20(14-12-19)22-18(6)10-8-16(3)4/h11-18,21H,7-10,22H2,1-6H3">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
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<module cmlx:templateRef="geometry">
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</module>
<module cmlx:templateRef="geometry">
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<bond atomRefs2="a7 a11" order="S"/>
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<bond atomRefs2="a9 a13" order="S"/>
<bond atomRefs2="a9 a33" order="S"/>
<bond atomRefs2="a9 a14" order="S"/>
<bond atomRefs2="a10 a16" order="S"/>
<bond atomRefs2="a10 a34" order="S"/>
<bond atomRefs2="a10 a15" order="S"/>
<bond atomRefs2="a11 a39" order="S"/>
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<bond atomRefs2="a12 a41" order="S"/>
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<bond atomRefs2="a14 a48" order="S"/>
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<bond atomRefs2="a16 a52" order="S"/>
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<bond atomRefs2="a18 a22" order="S"/>
<bond atomRefs2="a18 a20" order="S"/>
<bond atomRefs2="a19 a55" order="S"/>
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<bond atomRefs2="a21 a22" order="S"/>
<bond atomRefs2="a21 a57" order="S"/>
<bond atomRefs2="a22 a58" order="S"/>
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<formula concise="C20H37N2">
<atomArray count="20 37 2" elementType="C H N"/>
</formula>
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</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
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<bond atomRefs2="a9 a13" order="S"/>
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<bond atomRefs2="a10 a16" order="S"/>
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<bond atomRefs2="a11 a39" order="S"/>
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<bond atomRefs2="a13 a44" order="S"/>
<bond atomRefs2="a14 a47" order="S"/>
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<bond atomRefs2="a21 a22" order="S"/>
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<formula concise="C20H37N2">
<atomArray count="20 37 2" elementType="C H N"/>
</formula>
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</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
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</property>
<formula convention="iupac:inchi" inline="InChI=1/C20H37N2/c1-15(2)7-9-17(5)21-19-11-13-20(14-12-19)22-18(6)10-8-16(3)4/h11-18,21H,7-10,22H2,1-6H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,11,12,5,6,3,4,19,21,20,22,9,10,7,8,17,18,1,2/E:(1,2)(3,4)(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,19.3,20.3,22.4/rA:59nNN4CCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;s17;s18s19;s17;s18s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;s2;/rC:-2.4028,.7886,-.1454;2.8727,1.902,1.397;-4.4756,-.4704,-.3158;3.8039,-.3701,1.0573;-3.9517,-1.5831,-1.2164;4.7798,-1.2695,.3013;-3.43,.1082,.6337;3.9563,1.0954,.6871;-4.9516,-2.0779,-2.2649;4.4781,-2.7641,.4446;-4.0564,1.0393,1.668;5.2972,1.704,1.0493;-4.2852,-3.093,-3.189;-6.2083,-2.6712,-1.633;5.4368,-3.5733,-.4235;4.5415,-3.2279,1.8976;-1.1438,1.0621,.261;1.4826,1.6236,1.0144;-.282,1.7985,-.5805;1.0115,2.0742,-.2105;-.6383,.6302,1.5014;.6633,.9084,1.8658;-5.3033,-.8378,.2927;-4.8904,.3447,-.9225;3.9496,-.4809,2.1376;2.7825,-.6891,.8356;-3.6419,-2.431,-.594;-3.0482,-1.2413,-1.7309;5.803,-1.0852,.643;4.7548,-1.0076,-.7615;-2.9484,-.7314,1.1454;3.7463,1.2358,-.3747;-5.2515,-1.2148,-2.8714;3.46,-2.9334,.075;-2.6957,1.1846,-1.0213;2.973,1.7455,2.3997;-4.7538,.4932,2.3033;-4.6044,1.8428,1.1731;-3.3009,1.4955,2.3089;6.0858,1.2161,.481;5.5232,1.57,2.1096;5.3409,2.7687,.8113;-3.4016,-2.6737,-3.6739;-4.9697,-3.4237,-3.9709;-3.9708,-3.978,-2.6298;-6.8847,-3.051,-2.3994;-6.7637,-1.9394,-1.0455;-5.9526,-3.5066,-.9756;5.2059,-4.6374,-.3735;6.4688,-3.4436,-.0885;5.3842,-3.2696,-1.4702;4.369,-4.302,1.9665;3.7926,-2.7422,2.5254;5.5263,-3.0256,2.3273;-.6491,2.1535,-1.5351;1.6469,2.6442,-.8792;-1.2658,.0792,2.1856;1.0292,.5599,2.8256;3.0712,2.8914,1.2525;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-893.837089220827</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-893.839470850651</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-893.839959605900</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-893.840061315596</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-893.840082130953</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-893.840090687014</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-893.840094094222</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-893.840095926631</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-893.840096498831</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-893.840096720316</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-893.840096973089</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-893.840097500239</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-893.840097435070</scalar>
</module>
<module cmlx:templateRef="loewdin">
<array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="59">N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="59">0.213202 0.359106 0.004711 0.015953 -0.019146 -0.005425 -0.226091 -0.152372 -0.270677 -0.262526 0.186210 0.202117 0.145695 0.153596 0.152234 0.155312 -0.180047 -0.181621 0.086135 0.061660 0.087314 0.055826 0.022692 0.033901 0.028641 0.024916 0.032855 0.016570 0.025152 0.030642 0.041814 0.058862 0.034555 0.036084 -0.024725 0.040643 -0.003491 -0.000420 -0.013815 0.003556 0.010819 0.001222 -0.012830 -0.009597 -0.004246 -0.007002 -0.018497 -0.000277 -0.006106 -0.001355 -0.008517 -0.004547 -0.018658 0.001251 0.017355 0.022755 0.005891 0.024018 0.038725</array>
</module>
<module cmlx:templateRef="mayer">
<module cmlx:templateRef="mayercharges">
<array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="59">N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
<array dataType="xsd:double" dictRef="o:na" size="59">6.9430 6.3570 6.7169 6.4861 6.6237 7.0728 5.4828 5.5444 4.8723 4.7655 7.2736 7.2975 7.1905 7.1872 7.2277 7.2009 4.9082 5.8598 6.8872 6.4634 5.8417 6.7400 0.8636 0.7922 0.7009 0.7343 0.7608 0.9257 0.7089 0.7618 0.7099 0.7834 0.8329 0.7897 0.8847 0.6501 0.7628 0.7577 0.7535 0.7386 0.7338 0.7316 0.7796 0.7500 0.7722 0.7391 0.7996 0.7672 0.7478 0.7655 0.7795 0.7217 0.8229 0.7682 1.0066 0.9138 0.8511 0.9765 0.7197</array>
<array dataType="xsd:double" dictRef="o:za" size="59">7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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</array>
<array dataType="xsd:double" dictRef="o:qa" size="59">0.0570 0.6430 -0.7169 -0.4861 -0.6237 -1.0728 0.5172 0.4556 1.1277 1.2345 -1.2736 -1.2975 -1.1905 -1.1872 -1.2277 -1.2009 1.0918 0.1402 -0.8872 -0.4634 0.1583 -0.7400 0.1364 0.2078 0.2991 0.2657 0.2392 0.0743 0.2911 0.2382 0.2901 0.2166 0.1671 0.2103 0.1153 0.3499 0.2372 0.2423 0.2465 0.2614 0.2662 0.2684 0.2204 0.2500 0.2278 0.2609 0.2004 0.2328 0.2522 0.2345 0.2205 0.2783 0.1771 0.2318 -0.0066 0.0862 0.1489 0.0235 0.2803</array>
<array dataType="xsd:double" dictRef="o:va" size="59">3.0835 3.7088 4.1143 3.9826 4.2172 4.4098 3.0097 3.6186 2.0458 1.8993 3.8118 3.6110 3.8323 3.9007 3.7489 3.8527 2.0280 2.6020 3.1063 3.6661 2.7271 3.0779 1.0236 0.9992 0.8528 0.9691 0.9961 1.1669 0.9561 1.0628 0.7318 1.0149 0.9426 0.8989 0.9346 0.6757 1.0463 1.0315 1.0400 0.9901 1.0144 0.9937 1.0430 1.0254 1.0556 0.9859 1.0222 1.0431 1.0231 1.0535 1.0563 0.9653 1.0492 1.0427 1.0188 0.9265 0.8709 0.9682 0.8185</array>
<array dataType="xsd:double" dictRef="o:bva" size="59">3.0835 3.7088 4.1143 3.9826 4.2172 4.4098 3.0097 3.6186 2.0458 1.8993 3.8118 3.6110 3.8323 3.9007 3.7489 3.8527 2.0280 2.6020 3.1063 3.6661 2.7271 3.0779 1.0236 0.9992 0.8528 0.9691 0.9961 1.1669 0.9561 1.0628 0.7318 1.0149 0.9426 0.8989 0.9346 0.6757 1.0463 1.0315 1.0400 0.9901 1.0144 0.9937 1.0430 1.0254 1.0556 0.9859 1.0222 1.0431 1.0231 1.0535 1.0563 0.9653 1.0492 1.0427 1.0188 0.9265 0.8709 0.9682 0.8185</array>
<array dataType="xsd:double" dictRef="o:fa" size="59">-0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -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>
</module>
<module cmlx:templateRef="bonds">
<array dataType="xsd:double" dictRef="x:distance" size="101">1.1494 1.1070 -0.1371 1.0383 0.9391 1.0899 -0.1725 0.8432 0.8407 1.0219 0.5386 0.1800 0.2765 0.1253 1.0041 1.0183 0.7415 1.0269 0.2342 0.2156 0.1561 0.8636 0.9469 0.1999 0.7154 0.3683 0.1790 0.9177 1.0568 0.3094 0.7111 0.1542 0.4662 0.2229 0.9596 0.9550 0.4621 -0.1206 0.9157 -0.1413 0.3622 0.3817 0.8794 -0.1093 0.2518 0.4275 1.0163 -0.1178 -0.1053 0.1402 0.3581 1.0036 -0.1208 -0.1159 1.0189 1.0614 0.9861 1.0043 1.0044 0.9265 0.1815 1.0121 0.9911 1.0605 0.9620 1.0130 1.0619 0.1506 0.9877 1.0502 1.0188 0.9523 1.0406 1.0570 0.1276 0.3141 0.1557 0.6393 -0.1038 -0.2539 -0.1003 0.7830 0.2123 0.3860 -0.2704 -0.3578 1.4040 -0.2999 0.2635 1.4090 0.2287 -0.1479 1.2540 1.1427 1.1241 -0.1462 1.3387 0.1245 0.1249 0.1470 0.1831</array>
<matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="101">0 6 0 16 0 20 0 34 1 7 1 17 1 21 1 35 1 58 2 4 2 6 2 8 2 10 2 13 2 22 2 23 3 5 3 7 3 9 3 11 3 15 3 24 3 25 4 6 4 8 4 12 4 13 4 26 4 27 5 7 5 9 5 11 5 14 5 15 5 28 5 29 6 10 6 23 6 30 6 37 7 11 7 17 7 31 7 40 8 12 8 13 8 32 8 44 8 47 9 14 9 15 9 33 9 49 9 53 10 36 10 37 10 38 11 39 11 40 11 41 12 13 12 42 12 43 12 44 13 45 13 46 13 47 14 15 14 48 14 49 14 50 15 51 15 52 15 53 16 17 16 18 16 19 16 20 16 34 16 54 16 56 17 19 17 20 17 21 17 55 17 57 18 19 18 20 18 21 18 54 19 21 19 54 19 55 20 21 20 56 21 56 21 57 22 23 24 25 26 27 28 29</matrix>
</module>
</module>
<module cmlx:templateRef="mullikenpopulation">
<module cmlx:templateRef="atomiccharges">
<scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
<array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="59">N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="59">0.057000 0.642979 -0.716883 -0.486141 -0.623693 -1.072757 0.517223 0.455613 1.127675 1.234475 -1.273551 -1.297531 -1.190501 -1.187192 -1.227684 -1.200873 1.091763 0.140157 -0.887164 -0.463389 0.158280 -0.740043 0.136421 0.207792 0.299093 0.265732 0.239241 0.074339 0.291098 0.238233 0.290055 0.216641 0.167101 0.210269 0.115318 0.349933 0.237181 0.242296 0.246473 0.261388 0.266181 0.268412 0.220444 0.249994 0.227775 0.260870 0.200386 0.232843 0.252244 0.234550 0.220527 0.278311 0.177063 0.231796 -0.006604 0.086164 0.148893 0.023458 0.280327</array>
</module>
</module>
<module cmlx:templateRef="orbitalenergies">
<list cmlx:templateRef="orbital">
<array dataType="xsd:integer" dictRef="cc:serial" size="96">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</array>
<array dataType="xsd:double" dictRef="cc:occup" size="96">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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="96" units="nonsi:electronvolt">-399.8788 -395.7658 -285.1533 -284.4317 -284.3675 -283.5760 -283.5611 -283.3249 -283.3203 -283.1883 -283.0103 -282.9348 -282.5345 -282.2856 -281.8696 -281.7014 -281.6226 -281.5261 -281.4939 -281.4507 -280.9153 -280.8988 -34.8098 -32.1234 -29.9964 -29.0099 -27.9641 -27.7234 -27.3011 -27.0149 -26.2921 -25.8561 -24.9973 -24.4987 -24.1784 -24.0646 -23.4903 -23.4419 -22.9376 -22.5278 -22.1335 -21.4549 -21.3871 -20.9886 -20.6820 -20.1661 -20.1079 -19.2522 -18.9785 -18.4050 -18.2641 -17.9200 -17.8132 -17.7665 -17.6342 -17.4576 -17.1147 -17.0807 -16.9805 -16.7819 -16.7261 -16.6376 -16.3074 -16.2449 -16.0242 -15.7581 -15.5789 -15.5555 -15.4097 -15.1644 -15.0342 -14.9945 -14.8853 -14.5171 -14.4919 -14.1476 -14.0125 -13.9566 -13.9128 -13.8340 -13.2446 -13.1695 -12.9677 -12.8764 -10.8493 -1.9382 -1.8663 -1.4168 -1.1674 -0.8579 -0.6342 -0.3958 -0.3580 -0.1649 -0.0353 0.0588</array>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
<array dataType="xsd:double" dictRef="cc:frequency" size="177">0.00 0.00 0.00 0.00 0.00 0.00 11.09 14.55 23.42 27.82 34.23 50.01 70.99 78.55 81.92 100.38 127.68 130.17 140.93 154.45 175.58 216.18 225.62 228.61 237.14 245.36 250.62 255.72 262.36 275.63 295.84 317.58 333.14 374.96 389.21 390.97 407.65 414.15 429.80 434.52 438.87 450.85 471.92 496.21 502.22 515.70 549.96 613.51 652.58 732.67 763.93 786.22 798.47 824.05 829.17 843.41 847.22 861.66 865.10 899.72 906.70 929.95 936.26 937.84 944.34 945.53 966.62 974.00 976.32 982.13 982.34 990.64 992.89 1025.45 1057.70 1064.25 1074.39 1080.56 1085.12 1115.04 1149.16 1153.24 1159.68 1173.72 1193.49 1195.56 1197.81 1205.67 1208.49 1208.78 1228.00 1243.40 1247.92 1283.77 1293.19 1305.78 1312.76 1334.69 1337.46 1347.22 1351.08 1365.18 1375.11 1376.73 1385.77 1390.97 1395.58 1404.75 1411.11 1416.72 1419.12 1420.17 1420.61 1425.69 1426.12 1434.39 1436.61 1439.62 1478.39 1482.17 1485.55 1489.51 1492.76 1496.61 1498.95 1501.03 1503.14 1503.60 1506.59 1509.21 1510.91 1511.39 1513.42 1518.00 1518.52 1552.99 1595.89 1644.30 1667.55 1690.91 3025.38 3027.83 3034.17 3035.23 3038.87 3045.13 3048.83 3051.19 3052.57 3054.64 3054.98 3060.13 3062.34 3074.94 3083.76 3101.61 3112.57 3115.54 3119.92 3121.64 3125.63 3127.04 3134.26 3134.92 3138.41 3138.70 3138.77 3142.58 3148.39 3173.01 3190.92 3193.19 3215.42 3247.84 3467.16 3521.83 3666.72</array>
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<formula convention="iupac:inchi" inline="InChI=1/C20H37N2/c1-15(2)7-9-17(5)21-19-11-13-20(14-12-19)22-18(6)10-8-16(3)4/h11-18,21H,7-10,22H2,1-6H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,11,12,5,6,3,4,19,21,20,22,9,10,7,8,17,18,1,2/E:(1,2)(3,4)(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,19.3,20.3,22.4/rA:59nNN4CCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;s17;s18s19;s17;s18s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;s2;/rC:-2.403,.7893,-.145;2.8727,1.9022,1.3971;-4.4754,-.4704,-.3157;3.8036,-.3702,1.0572;-3.951,-1.5832,-1.216;4.7791,-1.2697,.301;-3.4301,.1086,.634;3.956,1.0953,.687;-4.9504,-2.0783,-2.2649;4.4772,-2.7643,.4444;-4.0569,1.0396,1.6681;5.2972,1.7038,1.049;-4.2835,-3.0935,-3.1885;-6.2073,-2.6716,-1.6334;5.4354,-3.5736,-.4241;4.5411,-3.2282,1.8974;-1.1439,1.0626,.2613;1.4826,1.624,1.0146;-.2821,1.799,-.5802;1.0113,2.0748,-.2102;-.6383,.6306,1.5017;.6633,.9087,1.866;-5.3032,-.8379,.2927;-4.8902,.3445,-.9226;3.9496,-.4809,2.1375;2.7821,-.689,.8358;-3.6412,-2.4309,-.5935;-3.0474,-1.2411,-1.7303;5.8024,-1.0855,.6424;4.7538,-1.0079,-.7619;-2.9483,-.7308,1.1458;3.746,1.2358,-.3748;-5.2501,-1.2153,-2.8716;3.4589,-2.9333,.0752;-2.6961,1.1858,-1.0206;2.9732,1.7456,2.3998;-4.7542,.4933,2.3034;-4.6051,1.8429,1.1731;-3.3016,1.4961,2.309;6.0856,1.2156,.4807;5.5232,1.5699,2.1093;5.3411,2.7683,.8108;-3.3997,-2.6742,-3.6731;-4.9675,-3.4244,-3.9706;-3.9693,-3.9783,-2.6289;-6.8833,-3.0515,-2.4001;-6.763,-1.9397,-1.0462;-5.9518,-3.5069,-.9758;5.2043,-4.6377,-.3741;6.4676,-3.4442,-.0894;5.3825,-3.2699,-1.4708;4.3684,-4.3022,1.9663;3.7925,-2.7423,2.5255;5.5261,-3.026,2.3267;-.6494,2.1542,-1.5347;1.6466,2.6449,-.8788;-1.2658,.0796,2.186;1.0292,.56,2.8257;3.0714,2.8915,1.2524;</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">-893.81134502846658</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1814.23434738047717</scalar>
<scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2708.04569589682797</scalar>
<scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-4790.47804855984941</scalar>
<scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2082.43235266302145</scalar>
<scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-1783.20561382034930</scalar>
<scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">889.39426879188284</scalar>
<scalar dataType="xsd:double" dictRef="o:vircoeff">2.00496638711489</scalar>
<list id="dftcomponents">
<scalar dataType="xsd:double" dictRef="cc:alphae">84.999989387651</scalar>
<scalar dataType="xsd:double" dictRef="cc:betae">84.999989387651</scalar>
<scalar dataType="xsd:double" dictRef="cc:totale">169.999978775303</scalar>
<scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-92.531556135164</scalar>
</list>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025744192</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025652651</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025662300</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025677001</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025687383</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025692553</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025692379</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025691209</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025688896</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025687630</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025685970</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025686973</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025688529</scalar>
</module>
<module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="orbital">
<array dataType="xsd:integer" dictRef="cc:serial" size="96">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</array>
<array dataType="xsd:double" dictRef="cc:occup" size="96">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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="96" units="nonsi:electronvolt">-399.8047 -395.7408 -285.2019 -284.4362 -284.3667 -283.5789 -283.5633 -283.3733 -283.3378 -283.2146 -283.0399 -282.9458 -282.5597 -282.3081 -281.8983 -281.7360 -281.6684 -281.5657 -281.5443 -281.4949 -280.9454 -280.9451 -34.7805 -32.0272 -30.0053 -29.0383 -27.9403 -27.6977 -27.2890 -26.9824 -26.3048 -25.8824 -24.9847 -24.5271 -24.1626 -24.0238 -23.4739 -23.4253 -22.9046 -22.5337 -22.1105 -21.4412 -21.3878 -20.9766 -20.6111 -20.1342 -20.0745 -19.2517 -18.9849 -18.3993 -18.2694 -17.9442 -17.7843 -17.7421 -17.6388 -17.4138 -17.0712 -17.0487 -16.9744 -16.7945 -16.7131 -16.6313 -16.3324 -16.1802 -16.0074 -15.7681 -15.5505 -15.5367 -15.4111 -15.1179 -15.0180 -14.9809 -14.8213 -14.5205 -14.4379 -14.0904 -13.9995 -13.9709 -13.9135 -13.8185 -13.2004 -13.1403 -12.9984 -12.9564 -10.8758 -1.9378 -1.8580 -1.4206 -1.1586 -0.8590 -0.6464 -0.3682 -0.3360 -0.1598 -0.0381 0.0726</array>
</list>
</module>
<module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="atomiccharges">
<scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
<array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="59">N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="59">0.026531 0.671476 -0.714163 -0.443909 -0.764363 -1.144489 0.621222 0.406445 1.183599 1.231898 -1.267309 -1.274237 -1.178454 -1.146293 -1.210607 -1.162563 1.014552 0.138376 -0.855402 -0.505169 0.265339 -0.703036 0.138416 0.202680 0.315281 0.296591 0.244504 0.084688 0.288964 0.258240 0.274218 0.205965 0.170644 0.197767 0.090597 0.330671 0.225415 0.240069 0.265896 0.256658 0.259392 0.270513 0.216540 0.247521 0.220737 0.255485 0.185576 0.226074 0.249030 0.230914 0.216377 0.270286 0.172707 0.224284 -0.009161 0.085357 0.165574 -0.024805 0.260892</array>
</module>
</module>
<module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
<array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="59">N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="59">0.222242 0.364765 0.001982 0.011212 -0.018920 -0.010207 -0.231023 -0.146277 -0.272009 -0.267177 0.181159 0.199149 0.141027 0.148729 0.148924 0.151953 -0.177856 -0.184174 0.085481 0.060058 0.084524 0.058464 0.021567 0.037112 0.031079 0.030132 0.033252 0.016058 0.027742 0.033493 0.040222 0.055283 0.034036 0.035633 -0.032716 0.030193 0.000129 0.002615 -0.014456 0.004362 0.014292 0.003758 -0.010553 -0.006988 -0.001791 -0.005709 -0.016900 0.002207 -0.004110 0.000895 -0.006354 -0.002822 -0.017668 0.004236 0.019915 0.025909 0.006703 0.027257 0.029960</array>
</module>
<module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="mayercharges">
<array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="59">N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
<array dataType="xsd:double" dictRef="o:na" size="59">6.9735 6.3285 6.7142 6.4439 6.7644 7.1445 5.3788 5.5936 4.8164 4.7681 7.2673 7.2742 7.1785 7.1463 7.2106 7.1626 4.9854 5.8616 6.8554 6.5052 5.7347 6.7030 0.8616 0.7973 0.6847 0.7034 0.7555 0.9153 0.7110 0.7418 0.7258 0.7940 0.8294 0.8022 0.9094 0.6693 0.7746 0.7599 0.7341 0.7433 0.7406 0.7295 0.7835 0.7525 0.7793 0.7445 0.8144 0.7739 0.7510 0.7691 0.7836 0.7297 0.8273 0.7757 1.0092 0.9146 0.8344 1.0248 0.7391</array>
<array dataType="xsd:double" dictRef="o:za" size="59">7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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</array>
<array dataType="xsd:double" dictRef="o:qa" size="59">0.0265 0.6715 -0.7142 -0.4439 -0.7644 -1.1445 0.6212 0.4064 1.1836 1.2319 -1.2673 -1.2742 -1.1785 -1.1463 -1.2106 -1.1626 1.0146 0.1384 -0.8554 -0.5052 0.2653 -0.7030 0.1384 0.2027 0.3153 0.2966 0.2445 0.0847 0.2890 0.2582 0.2742 0.2060 0.1706 0.1978 0.0906 0.3307 0.2254 0.2401 0.2659 0.2567 0.2594 0.2705 0.2165 0.2475 0.2207 0.2555 0.1856 0.2261 0.2490 0.2309 0.2164 0.2703 0.1727 0.2243 -0.0092 0.0854 0.1656 -0.0248 0.2609</array>
<array dataType="xsd:double" dictRef="o:va" size="59">3.0666 3.7247 4.0403 3.8933 4.3082 4.4182 2.8642 3.6221 1.9921 1.9508 3.8452 3.6237 3.8448 3.8861 3.7580 3.8678 2.1259 2.4275 3.2061 3.6798 2.5710 3.0860 1.0009 1.0025 0.8220 0.9303 1.0069 1.1778 0.9684 1.0402 0.7474 1.0030 0.9370 0.9058 0.9542 0.6852 1.0699 1.0450 1.0209 0.9939 1.0189 0.9914 1.0467 1.0228 1.0592 0.9909 1.0344 1.0477 1.0244 1.0536 1.0585 0.9698 1.0461 1.0458 1.0160 0.9316 0.8397 1.0003 0.8301</array>
<array dataType="xsd:double" dictRef="o:bva" size="59">3.0666 3.7247 4.0403 3.8933 4.3082 4.4182 2.8642 3.6221 1.9921 1.9508 3.8452 3.6237 3.8448 3.8861 3.7580 3.8678 2.1259 2.4275 3.2061 3.6798 2.5710 3.0860 1.0009 1.0025 0.8220 0.9303 1.0069 1.1778 0.9684 1.0402 0.7474 1.0030 0.9370 0.9058 0.9542 0.6852 1.0699 1.0450 1.0209 0.9939 1.0189 0.9914 1.0467 1.0228 1.0592 0.9909 1.0344 1.0477 1.0244 1.0536 1.0585 0.9698 1.0461 1.0458 1.0160 0.9316 0.8397 1.0003 0.8301</array>
<array dataType="xsd:double" dictRef="o:fa" size="59">0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 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>
</module>
<module cmlx:templateRef="bonds">
<array dataType="xsd:double" dictRef="x:distance" size="100">1.0631 1.1453 -0.1784 1.0582 0.9398 1.0651 -0.1858 0.8559 0.8576 1.0321 0.4671 0.1824 0.2817 0.1065 1.0130 1.0231 0.7509 1.0466 0.2334 0.1749 0.1490 0.8438 0.9262 0.1995 0.7143 0.3955 0.2014 0.9191 1.0614 0.3082 0.7253 0.1667 0.4491 0.2303 0.9615 0.9434 0.4468 -0.1303 0.9318 -0.1426 0.3809 0.3666 0.8831 -0.1140 0.2411 0.4103 1.0119 -0.1201 -0.1065 0.1609 0.3742 0.9989 -0.1209 -0.1186 1.0389 1.0685 0.9654 1.0093 1.0095 0.9259 0.1642 1.0164 0.9887 1.0617 0.9634 1.0205 1.0642 0.1408 0.9890 1.0484 1.0206 0.9552 1.0348 1.0620 0.1227 0.3443 0.1675 0.6132 -0.1147 -0.2586 0.7967 0.2203 0.3913 -0.2634 -0.3975 1.4579 -0.2903 0.2642 1.4107 0.2196 -0.1512 1.2450 1.0757 1.0969 -0.1348 1.3899 0.1249 0.1163 0.1737 0.1887</array>
<matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="100">0 6 0 16 0 20 0 34 1 7 1 17 1 21 1 35 1 58 2 4 2 6 2 8 2 10 2 13 2 22 2 23 3 5 3 7 3 9 3 11 3 15 3 24 3 25 4 6 4 8 4 12 4 13 4 26 4 27 5 7 5 9 5 11 5 14 5 15 5 28 5 29 6 10 6 23 6 30 6 37 7 11 7 17 7 31 7 40 8 12 8 13 8 32 8 44 8 47 9 14 9 15 9 33 9 49 9 53 10 36 10 37 10 38 11 39 11 40 11 41 12 13 12 42 12 43 12 44 13 45 13 46 13 47 14 15 14 48 14 49 14 50 15 51 15 52 15 53 16 17 16 18 16 19 16 20 16 34 16 54 17 19 17 20 17 21 17 55 17 57 18 19 18 20 18 21 18 54 19 21 19 54 19 55 20 21 20 56 21 56 21 57 22 23 24 25 26 27 28 29</matrix>
</module>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.025688803</scalar>
</module>
<module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-893.840097228072</scalar>
</module>
<module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
<array dataType="xsd:double" dictRef="cc:dipole" size="9">1.936745821 1.056955840 2.993701661 -16.963926462 19.526782493 2.562856032 -3.422824406 4.628900044 1.206075637</array>
<scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.121298232</scalar>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">10.475507603</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="18">9455.900589270 -9505.172354900 -49.271765630 2335.527627106 -2420.006638305 -84.479011199 1263.142383843 -1354.841343435 -91.698959592 325.208704348 -311.810520693 13.398183655 1765.652287802 -1753.863294966 11.788992836 747.248628648 -743.859194394 3.389434254</array>
</module>
<module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
<scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
<scalar dataType="xsd:double" dictRef="cc:totalmass">305.53</scalar>
</module>
<module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="contributions">
<scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-893.84009723</scalar>
<scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.54878995</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.02343662</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalrotcorrection" units="nonsi:hartree">0.00141627</scalar>
<scalar dataType="xsd:double" dictRef="o:thermaltrasncorrection" units="nonsi:hartree">0.00141627</scalar>
<scalar dataType="xsd:double" dictRef="o:thermaltotal" units="nonsi:hartree">-893.26503812</scalar>
</module>
<module cmlx:templateRef="corrections">
<scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02626916</scalar>
<scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.54878995</scalar>
<scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.57505911</scalar>
</module>
</module>
<module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-893.26503812</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
<scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-893.26409391</scalar>
</module>
<module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
<scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.04279472</scalar>
<scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01709791</scalar>
<scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02045304</scalar>
<scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08034567</scalar>
</module>
<module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-893.26409391</scalar>
<scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.08034567</scalar>
<scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-893.34443958</scalar>
<scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.49565765</scalar>
</module>
</module>
</module>
</module>
</module>
</module>
