<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287803</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.1706"
                        y3="-1.63509"
                        z3="0.05804"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.57055"
                        y3="-0.73315"
                        z3="-0.1981"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.24954"
                        y3="-0.89166"
                        z3="-1.14885"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.93305"
                        y3="-2.53237"
                        z3="0.4585"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.46645"
                        y3="-0.0027"
                        z3="-0.85555"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.19185"
                        y3="-1.73192"
                        z3="0.82847"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.45509"
                        y3="-2.35026"
                        z3="-0.12368"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.81679"
                        y3="-0.06144"
                        z3="-0.07716"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.65857"
                        y3="-1.41445"
                        z3="-0.19615"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.08757"
                        y3="1.11422"
                        z3="-0.83687"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.8686"
                        y3="-0.52229"
                        z3="0.78627"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.70496"
                        y3="-0.2368"
                        z3="0.55763"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.78531"
                        y3="-1.76595"
                        z3="-1.01173"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.85306"
                        y3="0.61964"
                        z3="0.53225"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.99098"
                        y3="0.25362"
                        z3="-0.28872"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.92189"
                        y3="-0.95636"
                        z3="-1.05468"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.33925"
                        y3="1.76043"
                        z3="-0.76588"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.11102"
                        y3="0.13893"
                        z3="0.84252"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.38437"
                        y3="1.29308"
                        z3="0.06845"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.91509"
                        y3="1.83151"
                        z3="1.29888"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.1411"
                        y3="1.1108"
                        z3="-0.31129"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.72469"
                        y3="2.00413"
                        z3="0.14922"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.04883"
                        y3="2.64637"
                        z3="1.25874"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.17183"
                        y3="2.28357"
                        z3="0.44664"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.58126"
                        y3="-0.24828"
                        z3="-1.48694"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.49756"
                        y3="-1.60011"
                        z3="-1.98134"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.18318"
                        y3="-3.25629"
                        z3="-0.36035"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.62384"
                        y3="-3.11777"
                        z3="1.34436"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.82542"
                        y3="0.38587"
                        z3="-1.8265"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.14817"
                        y3="0.86963"
                        z3="-0.24044"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.03948"
                        y3="-1.24325"
                        z3="1.81802"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.01343"
                        y3="-2.46065"
                        z3="0.93853"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.57674"
                        y3="-3.02612"
                        z3="0.74756"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.44469"
                        y3="-3.00693"
                        z3="-1.03181"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.32449"
                        y3="1.54399"
                        z3="-1.49335"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.72849"
                        y3="-1.3975"
                        z3="1.42173"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.83525"
                        y3="0.03085"
                        z3="1.1694"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.74424"
                        y3="-2.68521"
                        z3="-1.60954"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.77606"
                        y3="-1.23628"
                        z3="-1.68313"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.50035"
                        y3="2.65875"
                        z3="-1.3754"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.88602"
                        y3="-0.25431"
                        z3="1.51366"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.05525"
                        y3="2.10848"
                        z3="1.92068"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.99949"
                        y3="0.83035"
                        z3="-0.93397"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.56713"
                        y3="1.30523"
                        z3="-0.01208"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.8016"
                        y3="2.80179"
                        z3="-0.61058"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.87821"
                        y3="2.47403"
                        z3="1.14026"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.08534"
                        y3="3.56871"
                        z3="1.84899"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.05478"
                        y3="2.93196"
                        z3="0.42432"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <formula concise="C22H24N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.24879999999985</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H24N2/c1-18-6-10-22(11-7-18)24-14-12-23(13-15-24)17-19-8-9-20-4-2-3-5-21(20)16-19/h2-11,16H,12-15,17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,21,20,17,18,13,16,10,11,3,4,5,6,12,7,19,9,15,14,8,1,2/E:(6,7)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,21.3,22.3/rA:48NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s8;s9;s9;s12;s14;s13s15;s10;s11;s17s18;s14;s15;s19;s20;s21s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s16;s17;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20169.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000287803.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000287803</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 4 7 5 6 8 5 25 26 6 27 28 29 30 31 32 9 33 34 10 11 12 13 17 35 18 36 14 37 16 38 15 20 16 21 39 19 40 19 41 22 23 42 24 43 44 45 46 24 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4784 1.4777 1.4814 1.4781 1.4815 1.4209 1.5353 1.1038 1.1209 1.5369 1.1212 1.1059 1.1057 1.1138 1.1141 1.1037 1.5262 1.1093 1.1207 1.4257 1.4367 1.399 1.4347 1.4104 1.0945 1.4085 1.0906 1.4326 1.0965 1.3961 1.0973 1.4501 1.4353 1.4337 1.4346 1.0968 1.4166 1.0975 1.4163 1.098 1.5194 1.3968 1.0967 1.3967 1.0969 1.1064 1.1043 1.1075 1.4326 1.0956 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">3 3 4 5 5 6 1 1 1 5 5 25 1 1 1 6 6 27 2 2 2 3 3 29 2 2 2 4 4 31 1 1 1 9 9 33 2 2 10 7 7 12 8 8 17 8 8 18 9 9 14 9 9 16 12 12 15 14 14 16 13 13 15 10 10 19 11 11 19 17 17 18 14 14 23 15 15 24 19 19 19 44 44 45 20 20 24 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">4 7 7 6 8 8 5 25 26 25 26 26 6 27 28 27 28 28 3 29 30 29 30 30 4 31 32 31 32 32 9 33 34 33 34 34 10 11 11 12 13 13 17 35 35 18 36 36 14 37 37 16 38 38 15 20 20 16 21 21 15 39 39 19 40 40 19 41 41 18 22 22 23 42 42 24 43 43 44 45 46 45 46 46 24 47 47 23 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">108.3203 112.8948 112.8121 116.7707 117.3479 118.9421 111.1275 109.2224 110.5694 108.517 109.4181 107.905 111.1435 111.1463 109.2493 109.229 108.1719 107.795 113.0103 108.768 110.7843 107.0405 109.4191 107.6067 113.1836 110.776 108.9016 109.2829 106.8465 107.6283 113.1754 107.0308 111.9766 108.9278 109.1536 106.2864 120.7339 122.7941 116.4674 121.1111 119.7396 119.1108 121.3013 120.7291 117.9695 121.2769 120.8984 117.8246 121.3501 118.6715 119.976 120.9835 119.0496 119.9668 119.2107 122.0 118.7891 118.5332 119.1569 122.3096 120.8102 120.2423 118.9465 122.2227 118.5121 119.2642 122.0695 118.6106 119.319 116.6372 121.8518 121.5036 120.8163 118.829 120.3547 120.7177 118.9176 120.3648 111.611 111.2781 111.6175 107.6345 107.0325 107.4317 120.3202 120.1774 119.5024 120.1998 120.2363 119.564</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 6 6 6 8 8 8 5 5 5 8 8 8 5 5 6 6 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 1 1 33 33 34 34 2 2 11 11 2 2 10 10 7 7 13 13 7 7 12 12 8 8 35 35 8 8 36 36 9 9 37 37 9 9 38 38 12 12 20 20 12 12 15 15 14 14 21 21 14 14 16 16 10 10 40 40 11 11 41 41 17 17 17 18 18 18 14 14 42 42 15 15 43 43 20 20 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 15 15 15 15 20 20 20 20 16 16 16 16 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">5 25 26 5 25 26 6 27 28 6 27 28 9 33 34 9 33 34 3 29 30 3 29 30 4 31 32 4 31 32 10 11 10 11 2 29 30 2 29 30 2 29 30 2 31 32 2 31 32 2 31 32 12 13 12 13 12 13 17 35 17 35 18 36 18 36 14 37 14 37 16 38 16 38 19 40 19 40 19 41 19 41 15 20 15 20 15 39 15 39 16 21 16 21 23 42 23 42 13 39 13 39 24 43 24 43 18 22 18 22 17 22 17 22 44 45 46 44 45 46 24 47 24 47 23 48 23 48 21 48 21 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">-62.7481 177.5617 58.9671 171.5782 51.888 -66.7066 62.3044 -59.5796 -178.4056 -171.9734 66.1426 -52.6833 -70.972 169.0172 52.9197 165.8124 45.8016 -70.2959 -39.2199 -157.9424 83.9792 170.188 51.4654 -66.613 38.8908 -84.2502 157.5681 -171.0025 65.8565 -52.3252 -15.0147 165.7951 -164.9513 15.8585 51.0086 170.729 -72.9433 171.118 -69.1616 47.1662 -71.3757 48.3447 164.6725 -50.2489 73.7129 -170.1088 72.7443 -163.2938 -47.1156 -170.181 -46.2192 69.959 -34.7005 147.5772 84.2207 -93.5016 -160.1244 22.1533 -177.4696 2.6746 1.77 -178.0858 177.492 -2.5897 -1.7304 178.1879 -177.6124 2.9636 0.124 -179.3001 177.3694 -2.778 -0.3985 179.4541 -0.781 179.6083 179.0787 -0.5321 0.6933 -179.6529 -179.2275 0.4263 0.2227 -179.939 179.6393 -0.5224 0.317 179.9465 -179.5342 0.0952 -0.302 179.8815 179.8546 0.038 -179.8073 0.1064 0.0316 179.9453 0.0363 -179.5978 179.8467 0.2126 -0.0784 179.976 -179.8877 0.1667 -0.3311 -179.3566 179.2768 0.2513 0.3704 179.3995 -179.281 -0.2519 -128.3425 -8.0797 111.9293 52.6793 172.942 -67.0489 -0.0623 179.9378 -179.9747 0.0254 0.0491 -179.936 179.9938 0.0088 0.0219 -179.9929 -179.9781 0.0071</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">283</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 14736 LenP2D= 45427.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 288 RedAO= T EigKep= 4.79D-04 NBF= 288</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 20 out of a maximum of 283</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="138">0.00156 0.00358 0.00461 0.00533 0.00557 0.00712 0.00858 0.00945 0.01304 0.01337 0.01564 0.01582 0.01598 0.01605 0.01757 0.01773 0.01784 0.01794 0.01815 0.01838 0.01869 0.01884 0.01894 0.01898 0.01906 0.01914 0.01924 0.01933 0.01948 0.01973 0.02009 0.02069 0.02159 0.02735 0.04356 0.04577 0.04699 0.04823 0.05425 0.05683 0.05937 0.06095 0.06365 0.06974 0.06998 0.07979 0.08705 0.08989 0.09072 0.09128 0.09359 0.10043 0.10112 0.12843 0.13377 0.14768 0.15628 0.15954 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16023 0.16033 0.16072 0.16230 0.16459 0.17690 0.21087 0.21622 0.22000 0.22290 0.22420 0.22683 0.22804 0.23162 0.23535 0.24371 0.24411 0.24680 0.24774 0.25256 0.27588 0.28727 0.29802 0.30403 0.31059 0.31464 0.31491 0.31506 0.32093 0.32200 0.32232 0.32678 0.32865 0.32997 0.33018 0.33054 0.33214 0.33287 0.33428 0.33867 0.33965 0.33982 0.34026 0.34041 0.34043 0.34055 0.34108 0.34166 0.34169 0.34209 0.34572 0.34855 0.34937 0.34957 0.38064 0.38129 0.38566 0.39082 0.39457 0.39695 0.40255 0.40425 0.41308 0.42237 0.44003 0.44204 0.44554 0.44716 0.45517 0.45672 0.50273 0.67207</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.31159942D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00139335 0.00000114 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000107 0.00000087 0.00000087</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="273">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000077 0.000012 0.008567 0.001393</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.380605e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 4 7 5 6 8 5 25 26 6 27 28 29 30 31 32 9 33 34 10 11 12 13 17 35 18 36 14 37 16 38 15 20 16 21 39 19 40 19 41 22 23 42 24 43 44 45 46 24 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4819 1.4812 1.4798 1.4759 1.4816 1.4214 1.5384 1.1044 1.12 1.5371 1.1201 1.1062 1.1038 1.1157 1.1149 1.1009 1.5273 1.1095 1.1206 1.4259 1.4287 1.3986 1.4348 1.4126 1.0938 1.4064 1.095 1.4328 1.0964 1.3957 1.0974 1.4501 1.4354 1.4339 1.4345 1.0968 1.4146 1.0975 1.4207 1.0978 1.5194 1.3968 1.0967 1.3968 1.0969 1.1072 1.104 1.1068 1.4325 1.0957 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">3 3 4 5 5 6 1 1 1 5 5 25 1 1 1 6 6 27 2 2 2 3 3 29 2 2 2 4 4 31 1 1 1 9 9 33 2 2 10 7 7 12 8 8 17 8 8 18 9 9 14 9 9 16 12 12 15 14 14 16 13 13 15 10 10 19 11 11 19 17 17 18 14 14 23 15 15 24 19 19 19 44 44 45 20 20 24 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">4 7 7 6 8 8 5 25 26 25 26 26 6 27 28 27 28 28 3 29 30 29 30 30 4 31 32 31 32 32 9 33 34 33 34 34 10 11 11 12 13 13 17 35 35 18 36 36 14 37 37 16 38 38 15 20 20 16 21 21 15 39 39 19 40 40 19 41 41 18 22 22 23 42 42 24 43 43 44 45 46 45 46 46 24 47 47 23 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">109.8571 112.7684 113.0697 112.6417 119.1728 119.4805 111.0648 108.8698 110.8702 109.076 108.8759 108.0165 110.0072 111.6904 108.8802 108.9065 109.0826 108.2221 110.8756 109.0555 111.4862 108.0896 109.0468 108.1885 111.1506 110.2106 109.9972 108.5081 109.0915 107.8031 113.3934 107.2037 112.0087 108.759 108.9767 106.189 122.0075 120.8461 117.1124 121.3274 119.541 119.0904 120.9645 120.5081 118.5134 121.1522 120.1348 118.6874 121.3713 118.5867 120.0413 121.0009 119.0554 119.9435 119.1983 122.0378 118.7637 118.5235 119.158 122.3183 120.8136 120.2524 118.9329 121.9765 118.7536 119.2646 121.8621 118.8195 119.3129 116.9267 121.8178 121.2553 120.8401 118.8129 120.3469 120.7382 118.9035 120.3583 111.5603 111.2964 111.6173 107.5145 106.9997 107.6194 120.3143 120.171 119.5147 120.1857 120.2386 119.5757</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="131">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 6 6 6 8 8 8 5 5 5 8 8 8 5 5 6 6 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 1 1 33 33 34 34 2 2 11 11 2 2 10 10 7 7 13 13 7 7 12 12 8 8 35 35 8 8 36 36 9 9 37 37 9 9 38 38 12 12 20 20 12 12 15 15 14 14 21 21 14 14 16 16 10 10 40 40 11 11 41 41 17 17 17 18 18 18 14 14 42 42 15 15 43 43 20 20 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 15 15 15 15 20 20 20 20 16 16 16 16 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">5 25 26 5 25 26 6 27 28 6 27 28 9 33 34 9 33 34 3 29 30 3 29 30 4 31 32 4 31 32 10 11 10 11 2 29 30 2 29 30 2 29 30 2 31 32 2 31 32 2 31 32 12 13 12 13 12 13 17 35 17 35 18 36 18 36 14 37 14 37 16 38 16 38 19 40 19 40 19 41 19 41 15 20 15 20 15 39 15 39 16 21 16 21 23 42 23 42 13 39 13 39 24 43 24 43 18 22 18 22 17 22 17 22 44 45 46 44 45 46 24 47 24 47 23 48 23 48 21 48 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">-59.0229 -179.1395 62.1672 173.8627 53.7461 -64.9472 59.3967 -61.6636 178.8844 -173.6577 65.2819 -54.1701 -72.3113 167.6395 51.5383 162.297 42.2478 -73.8533 -52.6338 -171.536 69.0663 159.85 40.9478 -78.4499 53.7548 -66.585 174.6851 -158.8393 80.821 -37.909 4.1139 -173.702 -141.1782 41.0059 55.2063 174.6894 -67.9128 175.2003 -65.3165 52.0813 -67.1478 52.3353 169.7331 -56.6768 64.6649 -178.1381 66.0388 -172.6195 -55.4224 -176.0411 -54.6994 62.4977 -31.9616 150.3939 87.1992 -90.4453 -157.4499 24.9056 -177.1718 4.2073 0.7216 -177.8993 177.8045 -0.3312 -0.1148 -178.2506 -177.4587 2.8428 0.1962 -179.5023 177.2153 -2.9446 -0.4822 179.3579 -0.8102 -179.9691 177.8377 -1.3212 -0.4371 -179.5779 177.725 -1.4158 0.2004 -179.9974 179.8946 -0.3032 0.3611 179.9686 -179.4776 0.13 -0.3201 179.8404 179.8712 0.0317 -179.7585 0.1162 0.0445 179.9192 0.0434 -179.5693 179.8775 0.2649 -0.0792 179.9671 -179.9124 0.134 0.2488 -179.9384 179.4035 -0.7836 0.3692 -179.4448 179.5058 -0.3081 -117.8616 2.2264 122.4868 61.9432 -177.9688 -57.7084 -0.0745 179.9112 -179.9473 0.0384 0.0507 -179.947 -179.9963 0.006 0.0268 -179.9755 -179.959</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.170597"
                                 y3="-1.635091"
                                 z3="0.058036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.570553"
                                 y3="-0.733152"
                                 z3="-0.198103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.249539"
                                 y3="-0.891663"
                                 z3="-1.148854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.933052"
                                 y3="-2.532374"
                                 z3="0.458503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.466451"
                                 y3="-0.002701"
                                 z3="-0.855546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.191849"
                                 y3="-1.731922"
                                 z3="0.828467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.455085"
                                 y3="-2.350264"
                                 z3="-0.123675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.816785"
                                 y3="-0.061442"
                                 z3="-0.077155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.658573"
                                 y3="-1.414448"
                                 z3="-0.196149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.087572"
                                 y3="1.114224"
                                 z3="-0.836871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.868601"
                                 y3="-0.522286"
                                 z3="0.786272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.704957"
                                 y3="-0.236797"
                                 z3="0.557633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.785305"
                                 y3="-1.765945"
                                 z3="-1.011726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.853064"
                                 y3="0.619643"
                                 z3="0.532246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.990977"
                                 y3="0.253624"
                                 z3="-0.288722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.921888"
                                 y3="-0.956358"
                                 z3="-1.054678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.339246"
                                 y3="1.76043"
                                 z3="-0.765884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.111021"
                                 y3="0.138929"
                                 z3="0.842524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.384369"
                                 y3="1.293081"
                                 z3="0.068449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.915088"
                                 y3="1.831505"
                                 z3="1.29888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.141104"
                                 y3="1.110798"
                                 z3="-0.311292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.724691"
                                 y3="2.004132"
                                 z3="0.149216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.048826"
                                 y3="2.646373"
                                 z3="1.258739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.171835"
                                 y3="2.283575"
                                 z3="0.446639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.581255"
                                 y3="-0.248279"
                                 z3="-1.486943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.497555"
                                 y3="-1.600109"
                                 z3="-1.981341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.183184"
                                 y3="-3.256292"
                                 z3="-0.36035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.623837"
                                 y3="-3.117768"
                                 z3="1.344355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.825422"
                                 y3="0.385873"
                                 z3="-1.826495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.148165"
                                 y3="0.869627"
                                 z3="-0.240441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.03948"
                                 y3="-1.243245"
                                 z3="1.818017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.013429"
                                 y3="-2.460654"
                                 z3="0.93853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.576741"
                                 y3="-3.026116"
                                 z3="0.747562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.444687"
                                 y3="-3.006929"
                                 z3="-1.031814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.324488"
                                 y3="1.543992"
                                 z3="-1.493354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.728494"
                                 y3="-1.397499"
                                 z3="1.421725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.835248"
                                 y3="0.030845"
                                 z3="1.169397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.744244"
                                 y3="-2.685209"
                                 z3="-1.609541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.776055"
                                 y3="-1.23628"
                                 z3="-1.683132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.500352"
                                 y3="2.658745"
                                 z3="-1.375402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.886017"
                                 y3="-0.254313"
                                 z3="1.513658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.055254"
                                 y3="2.108476"
                                 z3="1.920678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.999494"
                                 y3="0.830354"
                                 z3="-0.933968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.567134"
                                 y3="1.305228"
                                 z3="-0.012081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.801597"
                                 y3="2.801793"
                                 z3="-0.610582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.878214"
                                 y3="2.474025"
                                 z3="1.140264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.08534"
                                 y3="3.568705"
                                 z3="1.848992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.054776"
                                 y3="2.931959"
                                 z3="0.424317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C22H24N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.24879999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24N2/c1-18-6-10-22(11-7-18)24-14-12-23(13-15-24)17-19-8-9-20-4-2-3-5-21(20)16-19/h2-11,16H,12-15,17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,21,20,17,18,13,16,10,11,3,4,5,6,12,7,19,9,15,14,8,1,2/E:(6,7)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,21.3,22.3/rA:48NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s8;s9;s9;s12;s14;s13s15;s10;s11;s17s18;s14;s15;s19;s20;s21s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s16;s17;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                             dataType="xsd:double"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7554</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-141.6165 -131.7469 -141.2893</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6666 8.0068 0.0180</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.3989 6.4707 -3.0717 -1.6666 8.0068 0.0180</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-92.4083 -7.2035 -5.4920 -23.7991 40.0471 -9.7625 -9.8015 -1.0526 6.2483 -41.4176</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15290.5178 -2162.0377 -720.8352 -177.0511 463.7136 -127.1990 -86.0599 18.9140 -108.3389 -2893.3222 -2863.8866 -450.1946 -23.5425 -53.3518 -18.5650</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-0.172891"
                                 y3="-1.456071"
                                 z3="0.186809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.563134"
                                 y3="-0.534182"
                                 z3="-0.028021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.280017"
                                 y3="-0.68057"
                                 z3="-0.991932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.944153"
                                 y3="-2.277133"
                                 z3="0.708343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.458947"
                                 y3="0.238847"
                                 z3="-0.629211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.119215"
                                 y3="-1.371602"
                                 z3="1.110736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.395924"
                                 y3="-2.244619"
                                 z3="-0.081932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.872502"
                                 y3="0.018768"
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                                 x3="-2.6552"
                                 y3="-1.388751"
                                 z3="-0.201389">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.499786">
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                                 y3="-0.749658"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.802425"
                                 y3="-0.205644"
                                 z3="0.529902">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-3.732303"
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                                 z3="-1.041174">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-5.092409"
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                                 z3="-0.537704">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a19"
                                 x3="6.56492"
                                 y3="1.08172"
                                 z3="-0.09161">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a20"
                                 x3="-4.171535"
                                 y3="1.786079"
                                 z3="1.203745">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-6.297451"
                                 y3="0.889562"
                                 z3="-0.451861">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.981309"
                                 y3="1.630121"
                                 z3="-0.132752">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-5.357006"
                                 y3="2.52008"
                                 z3="1.120339">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-6.429686"
                                 y3="2.068618"
                                 z3="0.285202">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-0.559753"
                                 y3="-0.063461"
                                 z3="-1.357654">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="0.595126"
                                 y3="-1.363522"
                                 z3="-1.821781">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="1.301432"
                                 y3="-3.019713"
                                 z3="-0.050259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="0.594588"
                                 y3="-2.832999"
                                 z3="1.598567">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="1.81771"
                                 y3="0.718145"
                                 z3="-1.556536">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.098094"
                                 y3="1.039145"
                                 z3="0.059366">
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                              </property>
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                                 id="a31"
                                 x3="1.794088"
                                 y3="-0.726211"
                                 z3="1.959731">
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                                 y3="-1.998518"
                                 z3="1.464301">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-1.52349"
                                 y3="-2.950905"
                                 z3="0.764112">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-1.295157"
                                 y3="-2.87512"
                                 z3="-1.002777">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a35"
                                 x3="3.321627"
                                 y3="1.984041"
                                 z3="-0.825512">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a36"
                                 x3="4.845092"
                                 y3="-1.776808"
                                 z3="0.779624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.971023"
                                 y3="0.126947"
                                 z3="1.162576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.612086"
                                 y3="-2.751098"
                                 z3="-1.622891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.734934"
                                 y3="-1.446885"
                                 z3="-1.774304">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.621942"
                                 y3="2.859364"
                                 z3="-0.912633">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="7.12568"
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                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.350259"
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                                 z3="1.843638">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.117049"
                                 y3="0.541257"
                                 z3="-1.092324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.631818"
                                 y3="1.027554"
                                 z3="-0.795802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.998317"
                                 y3="2.669188"
                                 z3="-0.505526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.449313"
                                 y3="1.626315"
                                 z3="0.870197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.472808"
                                 y3="3.446172"
                                 z3="1.694282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.354104"
                                 y3="2.654033"
                                 z3="0.228517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C22H24N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.24879999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24N2/c1-18-6-10-22(11-7-18)24-14-12-23(13-15-24)17-19-8-9-20-4-2-3-5-21(20)16-19/h2-11,16H,12-15,17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,21,20,17,18,13,16,10,11,3,4,5,6,12,7,19,9,15,14,8,1,2/E:(6,7)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,21.3,22.3/rA:48NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s8;s9;s9;s12;s14;s13s15;s10;s11;s17s18;s14;s15;s19;s20;s21s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s16;s17;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 2.895145 0.000000 1.481876 2.482575 0.000000 1.481192 2.490223 2.425082 0.000000 2.490287 1.475884 1.538431 2.895551 0.000000 2.472757 1.481588 2.877740 1.537101 2.461080 0.000000 1.479811 4.313078 2.466400 2.470132 3.823272 3.813243 0.000000 4.310865 1.421354 3.786510 3.791884 2.498712 2.507598 5.734365 0.000000 2.513382 5.290686 3.121214 3.817352 4.445032 4.951465 1.527271 6.680160 0.000000 5.182582 2.490332 4.381912 4.971736 2.899001 3.741870 6.605332 1.425873 7.326470 0.000000 5.216419 2.478679 4.919893 4.333433 3.816214 3.015320 6.578245 1.428704 7.697513 2.435388 0.000000 2.931847 5.404483 3.470300 4.284828 4.438514 5.091107 2.551471 6.701384 1.398644 7.185085 7.811853 0.000000 3.783645 6.506455 4.173559 5.013126 5.602875 6.251370 2.559702 7.892128 1.434803 8.500995 8.910648 2.442583 0.000000 4.343399 6.678238 4.693946 5.715156 5.581326 6.457638 3.875937 7.911498 2.468935 8.236630 9.091264 1.432813 2.842292 0.000000 5.195592 7.691232 5.464729 6.584342 6.557098 7.513440 4.395432 8.972796 2.869238 9.313073 10.151811 2.486564 2.460565 1.450122 0.000000 4.938308 7.584265 5.218255 6.256350 6.536548 7.391260 3.849835 8.931822 2.463660 9.401682 10.037053 2.833820 1.395734 2.478838 1.433871 0.000000 6.565208 3.779063 5.777157 6.235881 4.308965 4.917874 7.992221 2.470070 8.738843 1.412616 2.804480 8.576825 9.908496 9.599968 10.691801 10.802292 0.000000 6.586632 3.767853 6.189069 5.738732 4.964496 4.388321 7.965329 2.469453 9.044577 2.806860 1.406432 9.097742 10.255149 10.330263 11.418470 11.350694 2.416501 0.000000 7.205276 4.316187 6.589101 6.596578 5.202924 5.218114 8.627843 2.895508 9.545989 2.472456 2.470981 9.475798 10.742585 10.596774 11.701083 11.735717 1.414598 1.420651 0.000000 5.247365 7.228874 5.542713 6.551746 6.120129 7.039399 5.059991 8.326464 3.788564 8.495889 9.537332 2.509081 4.277484 1.435431 2.483262 3.784809 9.785798 10.687909 10.837229 0.000000 6.589395 8.984245 6.783810 7.988420 7.785666 8.854086 5.829658 10.216254 4.303422 10.446647 11.439615 3.791905 3.783446 2.487503 1.434500 2.512587 11.794117 12.669370 12.868850 2.839770 0.000000 8.724545 5.835391 8.086246 8.092938 6.687550 6.702294 10.146363 4.414888 11.056836 3.870484 3.863647 10.958926 12.247250 12.047799 13.163723 13.224072 2.564378 2.562571 1.519406 12.227107 14.301512 0.000000 6.599719 8.565971 6.817762 7.930170 7.397443 8.428473 6.311734 9.630323 4.932107 9.706406 10.873176 3.782072 5.120631 2.463176 2.850196 4.283654 10.962323 11.992242 12.069384 1.396802 2.452517 13.426575 0.000000 7.181963 9.367150 7.362692 8.569603 8.149524 9.252045 6.639094 10.508604 5.141685 10.623737 11.762998 4.288260 4.921556 2.855690 2.461077 3.783676 11.918215 12.929540 13.037475 2.454139 1.396754 14.423722 1.432450 0.000000 2.115275 3.426649 1.104441 3.380890 2.167295 3.870536 2.661598 4.630140 2.735734 4.977500 5.870253 2.934734 3.644196 3.946412 4.639289 4.487189 6.364888 7.076602 7.326341 4.798597 5.886416 8.793085 5.985714 6.457620 0.000000 2.152405 2.788985 1.119985 2.712569 2.176234 3.304931 2.787057 3.986804 3.631931 4.646837 4.975453 4.291205 4.421773 5.486823 6.049520 5.564441 5.963632 6.220436 6.679158 6.464893 7.379748 8.146804 7.691963 8.097342 1.799810 0.000000 2.162130 2.787517 2.720593 1.120067 3.313338 2.175534 2.806689 3.980404 4.282267 5.217381 4.357378 5.009712 5.266848 6.426901 7.128437 6.599160 6.414133 5.739153 6.672913 7.390638 8.554925 8.139319 8.740389 9.261417 3.729975 2.525892 0.000000 2.116132 3.435917 3.382690 1.106202 3.891831 2.167522 2.670656 4.636853 3.985827 5.860260 5.002663 4.425464 5.167154 5.833915 6.705349 6.390973 7.075483 6.382422 7.336661 6.648886 8.097031 8.802304 8.019078 8.665518 4.212135 3.722653 1.803640 0.000000 3.424757 2.111952 2.153992 3.855447 1.103798 3.401806 4.613011 2.658771 5.126632 2.624572 4.019723 5.152888 6.128051 6.163778 7.034733 6.991400 3.943352 4.973985 4.981386 6.680620 8.191796 6.391308 7.866967 8.557764 2.510536 2.428663 4.062880 4.905235 0.000000 2.803167 2.151589 2.175292 3.382686 1.115719 2.821306 4.125917 2.957191 4.477710 3.106584 4.299038 4.121280 5.724212 5.140348 6.274958 6.495949 4.472981 5.358344 5.469077 5.443941 7.414702 6.911209 6.707245 7.601203 2.443796 3.092652 4.065426 4.197160 1.797784 0.000000 2.746808 2.139968 3.317651 2.166500 2.783213 1.114913 4.080457 2.966182 4.990548 3.974838 3.543578 4.841831 6.384450 6.128725 7.323041 7.399137 5.123641 4.790564 5.498859 6.517036 8.596482 6.943521 7.898172 8.845653 4.121268 4.017898 3.089162 2.451081 3.801428 2.685568 0.000000 3.419500 2.126675 3.861489 2.163725 3.408616 1.100928 4.621509 2.668794 5.881349 4.047213 2.604499 6.099526 7.140736 7.484115 8.520559 8.336328 5.002859 3.931458 4.995982 8.070930 9.877771 6.403800 9.464692 10.293362 4.903296 4.093626 2.462124 2.504623 4.218173 3.826131 1.790431 0.000000 2.095692 4.813369 3.389801 2.558582 4.583754 3.985430 1.109461 6.209037 2.157148 7.213680 6.883383 3.037595 3.065613 4.318281 4.842738 4.305854 8.567244 8.287587 9.078365 5.444670 6.246477 10.589210 6.689874 7.035320 3.710528 3.700697 2.940769 2.279577 5.478225 4.825957 4.169543 4.629243 0.000000 2.165248 4.616986 2.701360 2.880978 4.173899 4.287826 1.120554 6.003591 2.168232 6.893103 6.787324 3.427399 2.652702 4.620698 4.872078 4.037834 8.250008 8.159567 8.846900 5.905003 6.284845 10.349250 7.079154 7.243123 2.927830 2.555165 2.769563 3.215572 4.786246 4.709275 4.789332 4.989559 1.783193 0.000000 5.007077 2.748226 4.047127 5.114948 2.560041 4.056499 6.378853 2.193842 6.891133 1.093777 3.439362 6.643484 8.021157 7.571822 8.630556 8.804492 2.160317 3.899750 3.445540 7.765600 9.688352 4.724173 8.910238 9.814731 4.420469 4.430862 5.451583 6.042911 2.097297 2.572924 4.175693 4.608734 7.096179 6.705041 0.000000 5.063048 2.720982 5.017973 3.933539 4.184933 2.775650 6.317547 2.193418 7.574124 3.437768 1.095017 7.811238 8.768676 9.161657 10.182620 9.972289 3.898710 2.157701 3.447904 9.704308 11.523122 4.719688 11.075294 11.922767 6.059362 5.000033 3.845912 4.455670 4.565904 4.742189 3.435845 2.025005 6.475923 6.487365 4.363644 0.000000 2.586763 4.734258 3.218877 3.805809 3.871397 4.356419 2.739319 5.963172 2.150777 6.446894 7.054079 1.096414 3.432479 2.197269 3.483900 3.930100 7.811414 8.308293 8.680259 2.756204 4.680381 10.148217 4.146534 4.941614 2.894737 4.208682 4.699085 3.941285 4.700807 3.386540 3.942004 5.370999 3.135640 3.762707 5.950919 7.087338 0.000000 4.096361 6.752161 4.453500 5.139903 5.970138 6.497965 2.746352 8.139850 2.189129 8.834381 9.066848 3.430656 1.097389 3.939603 3.454600 2.163650 10.224013 10.420755 10.982112 5.374833 4.672997 12.482885 6.193171 5.899945 4.075596 4.434587 5.166042 5.299113 6.443814 6.275486 6.794267 7.293020 3.178040 2.401683 8.434082 8.845631 4.328402 0.000000 5.897658 8.528802 6.113835 7.173775 7.476955 8.367603 4.725200 9.875470 3.458641 10.337775 10.970863 3.930605 2.166459 3.471325 2.186462 1.096798 11.731135 12.284309 12.669322 4.665303 2.743040 14.152667 4.925302 4.133160 5.373077 6.330786 7.413270 7.304821 7.859848 7.498864 8.434960 9.287663 5.142168 4.727232 9.731020 10.888909 5.026852 2.496073 0.000000 7.308341 4.653493 6.408868 7.133924 4.927268 5.853562 8.717291 3.453183 9.330779 2.165961 3.901802 9.079931 10.463907 9.990242 11.073021 11.262551 1.097452 3.417186 2.173317 10.076864 12.089846 2.772339 11.170738 12.136797 6.852321 6.627835 7.346703 7.998963 4.412665 4.972242 5.979907 6.031243 9.360978 8.985472 2.462769 4.996131 8.332210 10.828159 12.176407 0.000000 7.344743 4.638302 7.064449 6.343883 5.931867 5.046731 8.674148 3.453430 9.841154 3.904538 2.161436 9.951400 11.047058 11.224812 12.308086 12.192430 3.416854 1.097809 2.179571 11.610138 13.588319 2.767634 12.935486 13.873931 8.006540 7.035229 6.265297 6.878320 5.994314 6.354171 5.469838 4.387631 8.900328 8.835000 4.997532 2.461391 9.158739 11.158448 13.118407 4.333260 0.000000 5.070131 6.750802 5.396576 6.257838 5.729122 6.535974 5.164430 7.752798 4.129446 7.888128 8.936185 2.735853 4.913552 2.186472 3.473832 4.661536 9.128994 10.033152 10.156598 1.096710 3.936479 11.513523 2.168352 3.451877 4.780155 6.419617 7.193930 6.345151 6.345440 4.915600 5.885590 7.544341 5.506901 6.114289 7.187486 9.141397 2.526157 5.993170 5.619239 9.414259 10.947527 0.000000 7.338040 9.797718 7.497969 8.727469 8.593814 9.686129 6.443080 11.053999 4.942348 11.300131 12.270136 4.669632 4.132105 3.477549 2.186810 2.742816 12.654117 13.515389 13.729160 3.936696 1.096928 15.167954 3.450995 2.168612 6.590465 7.977339 9.199850 8.837185 8.948559 8.310407 9.504204 10.694781 6.850508 6.750858 10.541289 12.327629 5.633633 4.837962 2.515562 12.949433 14.428029 5.033404 0.000000 9.200914 6.313274 8.526941 8.501976 7.218025 7.197557 10.572243 4.926357 11.558055 4.512466 4.233480 11.576708 12.692046 12.707390 13.760724 13.721391 3.286658 2.907315 2.184236 12.980731 14.933868 1.107197 14.198113 15.136092 9.273131 8.447384 8.406590 9.232223 6.863419 7.582114 7.577810 6.820721 11.017792 10.668577 5.395727 4.968471 10.819731 12.840384 14.611087 3.525412 2.858503 12.318844 15.759163 0.000000 9.179637 6.326990 8.427907 8.700621 6.977479 7.314651 10.610217 4.927657 11.404245 4.082867 4.648934 11.224651 12.574675 12.223786 13.338275 13.470891 2.672170 3.477394 2.178533 12.320989 14.406212 1.104042 13.454751 14.462131 9.024081 8.532439 8.798814 9.461315 6.565904 7.112611 7.489905 7.150532 11.129341 10.833064 4.737430 5.600118 10.422730 12.861939 14.392847 2.418483 3.836516 11.601665 15.275691 1.783408 0.000000 9.182076 6.334165 8.690606 8.461119 7.282754 7.008245 10.621646 4.932109 11.556346 4.531607 4.219984 11.404976 12.805468 12.505901 13.683555 13.789561 3.313127 2.880404 2.184626 12.626265 14.824226 1.106774 13.837479 14.897063 9.433023 8.824632 8.574673 9.061607 7.119829 7.419073 7.142372 6.611328 10.973559 10.896130 5.412629 4.957808 10.531714 13.071136 14.752315 3.562712 2.812060 11.850400 15.727062 1.779712 1.784263 0.000000 7.375200 9.131589 7.572367 8.654807 7.983407 9.010566 7.222259 10.100705 5.908381 10.083098 11.343402 4.671455 6.191360 3.457065 3.945782 5.379306 11.271144 12.394723 12.397054 2.165606 3.438346 13.698517 1.095659 2.190611 6.765350 8.503862 9.525829 8.732150 8.435734 7.186340 8.383736 10.033932 7.575284 8.042738 9.264410 11.600655 4.854118 7.271319 6.003483 11.412004 13.345223 2.501557 4.348245 14.525519 13.671653 14.064724 0.000000 8.274328 10.420275 8.419553 9.664765 9.178163 10.330916 7.719655 11.534452 6.213583 11.592023 12.806145 5.383899 5.900978 3.951269 3.455733 4.675255 12.860624 13.949768 14.011206 3.439936 2.166284 15.373802 2.191276 1.095660 7.487584 9.139733 10.353135 9.755319 9.542339 8.606748 9.905178 11.375197 8.105445 8.294483 10.748539 12.990629 6.019650 6.829776 4.842575 13.027746 14.907016 4.348929 2.502925 16.101067 15.369967 15.849793 2.513011 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6169623 0.0792891 0.0733989</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 270 270 270 270 270 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 14616 LenP2D= 45152.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 288 RedAO= T EigKep= 4.78D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 267 268 268 268 268 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-960.580271061574</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.705963229955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125692168381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.892228574416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.186265344461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.893432729152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001204154736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.921221185689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027788456537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.921666311304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000445125615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.921707299038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040987735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.921714885732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007586694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.921604228994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000110656738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.921614429999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010201005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.921609917408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004512591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.921615430180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005512772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.921615569221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.921615571923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.921615572250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.921615572293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-960.921615572</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.558388419760e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.895652221584e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.146459326786e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      270934 IEndB=      270934 NGot=   402653184 MDV=   402482123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402482123 LenY=   402398738</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.05185067e-01 -4.65542764e-01 -7.07267864e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000173855 -0.000226355 0.000548462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001763594 -0.001612909 0.000585145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000282383 0.000271911 -0.000389229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000151292 0.000073829 -0.000169202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001306581 -0.000185044 -0.000652542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001751763 0.002175391 0.000465295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043269 -0.000076165 0.000071602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000778558 -0.002850371 0.002281645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000027905 -0.000002107 0.000054288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001375111 0.003092514 -0.001493808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004186745 0.000829811 -0.002933889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000395 0.000100477 -0.000071237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000100640 -0.000008070 0.000067384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016555 -0.000015251 -0.000012530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000953 0.000004751 0.000002930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000036986 0.000009986 0.000011373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000782749 0.000096886 0.000181961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000931015 -0.000928819 0.000340514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000475953 0.001286039 -0.001211798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017859 -0.000007508 -0.000004539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000039115 -0.000030213 -0.000011127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035156 0.000086816 -0.000089732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000036072 -0.000020406 0.000000473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007963 -0.000006963 -0.000004068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000071673 0.000012321 -0.000172869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000042705 -0.000079446 0.000018698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000153516 0.000294584 -0.000254163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000249299 -0.000167382 -0.000064959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001030471 -0.000371661 0.000704377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000231737 -0.000084148 0.000226437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000464977 0.000411062 -0.000405729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001713095 0.000025680 0.000726722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000046512 -0.000098490 -0.000071453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000025308 0.000091622 -0.000079032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001779620 0.000082787 0.000880975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001424354 -0.002150913 0.000900285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007325 -0.000003494 0.000001149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009549 0.000012152 -0.000009521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002161 0.000005419 -0.000004026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000116145 0.000079611 -0.000010991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000157644 -0.000091110 0.000000136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001792 0.000005820 0.000002773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004969 0.000008194 0.000000346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009306 -0.000015310 -0.000018349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016970 -0.000019014 0.000040943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003452 -0.000018853 0.000013153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005292 0.000006039 0.000005632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003252 0.000006298 0.000002093</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.004186745</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000812193</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-960.922770852549</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.922799254545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028401996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.922799107438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000147107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.922799381316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000273878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.922799411747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.922799415584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.922799415707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.922799415721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-960.922799416</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.558452748301e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.888257695922e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.142795779217e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      270934 IEndB=      270934 NGot=   402653184 MDV=   402482123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402482123 LenY=   402398738</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string" dictRef="x:label" size="288">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="288">-14.006672 -13.995490 -9.933109 -9.928610 -9.926960 -9.924946 -9.923966 -9.919563 -9.914441 -9.914212 -9.913082 -9.906054 -9.905936 -9.905694 -9.905363 -9.905168 -9.904168 -9.897942 -9.895987 -9.891435 -9.890937 -9.890595 -9.888724 -9.881991 -0.869918 -0.835894 -0.792053 -0.759275 -0.746926 -0.703243 -0.698573 -0.693334 -0.679494 -0.661369 -0.655326 -0.640350 -0.608605 -0.589529 -0.580700 -0.558759 -0.537499 -0.534938 -0.532190 -0.520321 -0.492385 -0.475277 -0.459204 -0.453586 -0.439948 -0.427352 -0.421561 -0.417798 -0.408903 -0.399717 -0.395708 -0.393021 -0.386505 -0.378519 -0.374848 -0.368961 -0.365939 -0.362924 -0.360345 -0.355510 -0.345999 -0.341713 -0.337161 -0.327859 -0.322196 -0.313781 -0.309075 -0.306749 -0.304537 -0.298559 -0.293066 -0.285906 -0.283373 -0.279177 -0.253065 -0.231171 -0.217740 -0.212530 -0.192097 -0.173437 -0.154698 -0.068778 -0.040219 -0.025614 -0.011655 -0.009224 0.045698 0.077321 0.078661 0.092250 0.096414 0.100288 0.101352 0.108118 0.109023 0.111299 0.119452 0.122717 0.125576 0.127292 0.131325 0.132788 0.134624 0.139875 0.144111 0.153212 0.158181 0.161199 0.162394 0.169300 0.171239 0.175853 0.179203 0.182806 0.186072 0.187453 0.191378 0.192139 0.198935 0.204673 0.208590 0.214274 0.221109 0.223851 0.230121 0.239540 0.243716 0.251291 0.253274 0.258727 0.265388 0.269952 0.273069 0.277139 0.280344 0.294448 0.300647 0.304544 0.306573 0.314073 0.319224 0.320903 0.330035 0.335046 0.341776 0.345246 0.348541 0.352533 0.356237 0.356997 0.359223 0.364528 0.368959 0.369481 0.372602 0.378094 0.379580 0.381288 0.386609 0.390739 0.397229 0.400066 0.404991 0.407279 0.411130 0.415603 0.426873 0.428898 0.431302 0.434875 0.438533 0.443148 0.445414 0.452875 0.457710 0.460832 0.470339 0.478495 0.487737 0.491670 0.505965 0.510968 0.521299 0.525101 0.536899 0.541423 0.564219 0.573810 0.584140 0.589328 0.596236 0.625340 0.635895 0.637504 0.645612 0.653096 0.662560 0.669758 0.675456 0.685588 0.709894 0.721694 0.749003 0.751345 0.766741 0.786982 0.806942 0.819147 0.822871 0.831543 0.860193 0.881235 0.901762 0.905093 0.908969 0.925138 0.927878 0.937296 0.955154 0.964796 0.970728 0.983248 0.985807 0.992681 1.008283 1.010169 1.031363 1.035598 1.041034 1.046057 1.061027 1.069891 1.072616 1.079841 1.095118 1.111954 1.122285 1.129531 1.142734 1.146696 1.157615 1.166317 1.187703 1.202108 1.224361 1.239307 1.241382 1.279560 1.284678 1.292502 1.309193 1.364340 1.381911 1.406449 1.439330 1.475893 1.479642 1.537227 1.563817 1.596229 22.293005 22.324519 22.472840 22.519937 22.561477 22.563119 22.571313 22.581123 22.588866 22.591698 22.616917 22.632284 22.658550 22.671490 22.677190 22.684349 22.699452 22.725285 22.761286 22.768117 22.798477 22.799288 31.540100 31.578131</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="288">22.047356 22.048961 15.956998 15.957139 15.957358 15.957439 15.957404 15.957030 15.954030 15.953209 15.954986 15.954063 15.955793 15.955435 15.954723 15.955006 15.954612 15.952842 15.956469 15.954984 15.955004 15.954772 15.954686 15.956364 1.691427 1.810896 1.486598 1.505121 1.521351 1.553169 1.467271 1.564862 1.604439 1.588171 1.611052 1.596519 1.572368 1.443518 1.578611 1.525089 1.462972 1.424289 1.457628 1.459535 1.311076 1.140021 1.060146 1.423825 1.283174 1.267332 1.130385 1.171866 1.214711 1.262322 1.270207 1.340179 1.272718 1.222476 1.346221 1.203384 1.247362 1.326983 0.945121 1.208351 1.160997 1.212116 1.128170 1.253086 1.313988 1.153808 1.316311 1.449957 1.191047 1.469161 1.520552 1.425708 1.098561 1.381810 1.098389 1.301068 1.193539 1.127837 1.219506 1.658118 1.559496 1.377302 1.445838 1.343535 1.519552 1.373346 1.590837 1.334391 1.212086 1.513397 1.203767 1.199981 1.293338 1.207756 1.354703 1.191228 1.177799 1.268451 1.260041 1.449026 1.243001 1.231785 1.141909 1.214819 1.428716 1.235999 1.337724 1.205404 1.194763 1.168838 1.315603 1.314436 1.264309 1.381634 1.333871 1.469963 1.357484 1.157332 1.300847 1.030168 1.229181 1.388607 1.366847 1.424366 1.231289 1.317501 1.247279 1.335369 1.463754 1.428113 1.403677 1.365722 1.449288 1.469971 1.499188 1.558626 1.657372 1.587750 1.563410 1.518690 1.591070 1.664997 1.475038 1.950442 1.448917 1.710024 1.762077 1.390080 1.567080 1.790754 1.517928 1.597848 1.792213 1.463061 1.808102 1.873619 1.914202 1.865417 2.020814 2.016067 1.657309 2.223631 1.817124 1.812227 2.078538 2.099947 1.746525 1.887649 1.815417 1.912206 2.169673 1.797028 1.988326 2.147758 2.064125 1.798085 1.904483 2.070664 2.114819 2.030476 2.091453 2.011853 2.088953 1.747263 1.942257 1.980640 2.247437 2.045028 2.196801 2.174144 2.362771 2.410338 2.576526 2.693841 2.922659 2.867718 2.491006 1.843197 2.238611 2.882986 2.321445 2.487427 2.261140 2.222375 2.090598 2.137152 2.310187 2.376131 2.502388 2.407777 2.616117 2.481600 3.060047 2.949101 2.845130 2.903820 2.952081 2.878519 2.966137 2.901965 2.824482 2.930508 3.004037 2.920974 2.930428 2.900433 2.923251 2.850101 2.805689 2.973686 2.856569 2.795762 2.737200 2.692726 2.790431 2.687483 2.757797 2.851135 2.670233 2.633166 2.766150 2.690293 2.669468 2.692938 2.583623 2.857724 2.896253 2.630949 2.686484 2.734735 2.824032 2.747121 2.883637 2.874702 2.889057 2.925117 2.973198 2.974189 4.040261 4.013051 57.409904 57.410074 57.407694 57.405142 57.412758 57.415597 57.400070 57.410432 57.407920 57.406158 57.382377 57.398290 57.394620 57.385030 57.391648 57.399482 57.401485 57.397527 57.400033 57.388185 57.380271 57.380952 80.072955 80.070087</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.558452748301D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12308.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-27T15:43:56.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">N N C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.093889 -0.167641 -0.391407 -0.372377 -0.386427 -0.382952 -0.492260 0.453512 0.463481 -0.350841 -0.362060 -0.574589 -0.464132 0.371098 0.374822 -0.418379 -0.453137 -0.380989 0.448474 -0.426703 -0.408951 -0.813550 -0.244534 -0.243619 0.232262 0.192580 0.182170 0.211418 0.205176 0.221343 0.216787 0.205581 0.225479 0.193860 0.219212 0.221864 0.276908 0.233511 0.234722 0.220989 0.220666 0.241399 0.236692 0.223122 0.220359 0.226640 0.227337 0.226973</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-9.92495 -9.92397 -9.91956 -9.91444 -9.91421 -9.91308 -9.90605 -9.90594 -9.90569 -9.90536 -9.90517 -9.90417 -9.89794 -9.89599 -9.89143 -9.89094 -9.89060 -9.88872 -9.88199 -0.86992 -0.83589 -0.79205 -0.75927 -0.74693 -0.70324 -0.69857 -0.69333 -0.67949 -0.66137 -0.65533 -0.64035 -0.60860 -0.58953 -0.58070 -0.55876 -0.53750 -0.53494 -0.53219 -0.52032 -0.49239 -0.47528 -0.45920 -0.45359 -0.43995 -0.42735 -0.42156 -0.41780 -0.40890 -0.39972 -0.39571 -0.39302 -0.38650 -0.37852 -0.37485 -0.36896 -0.36594 -0.36292 -0.36035 -0.35551 -0.34600 -0.34171 -0.33716 -0.32786 -0.32220 -0.31378 -0.30907 -0.30675 -0.30454 -0.29856 -0.29307 -0.28591 -0.28337 -0.27918 -0.25307 -0.23117 -0.21774 -0.21253 -0.19210 -0.17344 -0.15470</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.06878 -0.04022 -0.02561 -0.01166 -0.00922 0.04570 0.07732 0.07866 0.09225 0.09641 0.10029 0.10135 0.10812 0.10902 0.11130 0.11945 0.12272 0.12558 0.12729 0.13133 0.13279 0.13462 0.13988 0.14411 0.15321 0.15818 0.16120 0.16239 0.16930 0.17124 0.17585 0.17920 0.18281 0.18607 0.18745 0.19138 0.19214 0.19894 0.20467 0.20859 0.21427 0.22111 0.22385 0.23012 0.23954 0.24372 0.25129 0.25327 0.25873 0.26539 0.26995 0.27307 0.27714 0.28034 0.29445 0.30065 0.30454 0.30657 0.31407 0.31922 0.32090 0.33004 0.33505 0.34178 0.34525 0.34854 0.35253 0.35624 0.35700 0.35922 0.36453 0.36896 0.36948 0.37260 0.37809 0.37958 0.38129 0.38661 0.39074 0.39723 0.40007 0.40499 0.40728 0.41113 0.41560 0.42687 0.42890 0.43130 0.43488 0.43853 0.44315 0.44541 0.45288 0.45771 0.46083 0.47034 0.47849 0.48774 0.49167 0.50596 0.51097 0.52130 0.52510 0.53690 0.54142 0.56422 0.57381 0.58414 0.58933 0.59624 0.62534 0.63589 0.63750 0.64561 0.65310 0.66256 0.66976 0.67546 0.68559 0.70989 0.72169 0.74900 0.75135 0.76674 0.78698 0.80694 0.81915 0.82287 0.83154 0.86019 0.88123 0.90176 0.90509 0.90897 0.92514 0.92788 0.93730 0.95515 0.96480 0.97073 0.98325 0.98581 0.99268 1.00828 1.01017 1.03136 1.03560 1.04103 1.04606 1.06103 1.06989 1.07262 1.07984 1.09512 1.11195 1.12229 1.12953 1.14273 1.14670 1.15762 1.16632 1.18770 1.20211 1.22436 1.23931 1.24138 1.27956 1.28468 1.29250 1.30919 1.36434 1.38191 1.40645 1.43933 1.47589 1.47964 1.53723 1.56382 1.59623 22.29301 22.32452 22.47284 22.51994 22.56148 22.56312 22.57131 22.58112 22.58887 22.59170 22.61692 22.63228 22.65855 22.67149 22.67719 22.68435 22.69945 22.72529 22.76129 22.76812 22.79848 22.79929 31.54010 31.57813</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="288">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="288">1.15940 0.83087 0.83073 0.75503 0.91098 1.03604 1.06472 0.08506 0.20856 0.21422 1.15917 0.83107 0.81237 0.74673 0.92877 1.07878 1.06335 0.07298 0.24681 0.23315 1.17431 0.81413 0.72897 0.65072 0.91281 0.88976 0.83624 0.09950 0.14471 0.12588 1.17432 0.81417 0.73195 0.62483 0.84082 0.87183 0.92221 0.06230 0.13104 0.17866 1.17429 0.81418 0.73063 0.64378 0.83833 0.88304 0.92251 0.07143 0.14798 0.18340 1.17430 0.81415 0.73113 0.64357 0.91699 0.88216 0.84026 0.11151 0.13997 0.13387 1.17431 0.81411 0.72857 0.68336 0.82256 0.87784 0.94458 0.05634 0.14684 0.24164 1.17441 0.81408 0.76517 0.31975 0.84376 0.90292 0.82109 -0.09677 -0.15180 0.14287 1.17440 0.81396 0.75457 0.40821 0.87903 0.87652 0.82594 -0.09226 -0.09445 -0.01214 1.17432 0.81410 0.74592 0.53723 0.92902 0.88367 0.82033 0.08928 0.11238 0.26622 1.17433 0.81410 0.74697 0.52986 0.90598 0.90577 0.81753 0.06016 0.17474 0.25331 1.17434 0.81386 0.74610 0.60555 0.90819 0.88204 0.83273 0.15727 0.20379 0.25382 1.17438 0.81403 0.74858 0.56961 0.89675 0.88791 0.83004 0.10704 0.22076 0.21157 1.17436 0.81380 0.75428 0.44887 0.89662 0.88145 0.82687 -0.17848 -0.00464 0.01559 1.17436 0.81384 0.75559 0.45061 0.89535 0.88062 0.82980 -0.17192 -0.01086 0.00761 1.17438 0.81399 0.75131 0.55501 0.91195 0.87201 0.82887 0.19987 0.11081 0.20049 1.17441 0.81401 0.75077 0.55826 0.91268 0.90897 0.78499 0.09495 0.19835 0.24249 1.17440 0.81404 0.75034 0.55487 0.92265 0.89982 0.78696 0.14202 0.08844 0.23441 1.17438 0.81410 0.75385 0.38424 0.89376 0.89084 0.79838 -0.11846 -0.18428 0.14469 1.17438 0.81401 0.75289 0.55088 0.91277 0.87078 0.82797 0.17634 0.12759 0.21920 1.17438 0.81402 0.75293 0.54613 0.89817 0.88015 0.83303 0.14309 0.14225 0.22481 1.17420 0.81433 0.72326 0.72809 0.88400 0.92020 0.92292 0.16733 0.24380 0.23493 1.17441 0.81414 0.75422 0.53037 0.89044 0.88954 0.82410 0.00779 0.18009 0.17952 1.17441 0.81415 0.75395 0.53307 0.90473 0.88077 0.81924 0.13630 0.09504 0.13227 0.51420 0.25630 0.50984 0.29514 0.50971 0.30578 0.51512 0.27784 0.51492 0.26712 0.51049 0.28126 0.51059 0.27620 0.51733 0.27790 0.51184 0.26443 0.51153 0.29336 0.51900 0.24807 0.51808 0.26687 0.51113 0.21224 0.51614 0.25091 0.51588 0.24971 0.51742 0.26034 0.51684 0.26134 0.51614 0.24337 0.51594 0.24761 0.50850 0.26544 0.51170 0.26711 0.50883 0.26651 0.51619 0.25695 0.51615 0.25715</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">N N C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.095615 -0.173177 -0.377049 -0.352135 -0.409569 -0.387910 -0.490144 0.464522 0.466231 -0.372480 -0.382744 -0.577694 -0.460650 0.371288 0.375000 -0.418686 -0.439890 -0.367958 0.448495 -0.426807 -0.408966 -0.813052 -0.244617 -0.243926 0.229497 0.195027 0.184510 0.207034 0.217964 0.208246 0.213208 0.204776 0.223729 0.195116 0.232926 0.215050 0.276635 0.232945 0.234409 0.222244 0.221816 0.240487 0.236448 0.226058 0.221185 0.224664 0.226864 0.226695</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.99055450e-01 -3.70868818e-01 -2.07402815e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7601 -0.9427 -0.0527</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2121</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.0138 -131.2639 -143.4493</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.4883 6.6384 0.5656</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.1048 6.6451 -5.5403 -2.4883 6.6384 0.5656</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-59.6667 0.6696 -1.0930 -15.0392 28.1940 -23.1758 -19.8907 -3.4576 6.2373 -40.6399</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15852.0772 -1919.7681 -638.8010 -254.0021 373.7892 -83.6655 -45.7750 28.4226 -55.1558 -2975.0964 -3052.0448 -406.7943 9.0632 -42.1471 -20.3892</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-960.9227994</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.273E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.275E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.8214032,4.9404639,-4.1190607,-1.8499604,4.9355197,0.4205301</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H24N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2990554 -0.3708688 -0.0207403</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
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                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
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                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H24N2/c1-18-6-10-22(11-7-18)24-14-12-23(13-15-24)17-19-8-9-20-4-2-3-5-21(20)16-19/h2-11,16H,12-15,17H2,1H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287803</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H24N2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
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                      id="zmat"
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                        x3="0.28002"
                        y3="-0.68057"
                        z3="-0.99193"/>
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                        id="a4"
                        x3="0.94415"
                        y3="-2.27713"
                        z3="0.70834"/>
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                        id="a5"
                        x3="1.45895"
                        y3="0.23885"
                        z3="-0.62921"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.11922"
                        y3="-1.3716"
                        z3="1.11074"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.39592"
                        y3="-2.24462"
                        z3="-0.08193"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.8725"
                        y3="0.01877"
                        z3="-0.02104"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.6552"
                        y3="-1.38875"
                        z3="-0.20139"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.13958"
                        y3="1.33504"
                        z3="-0.49979"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.98981"
                        y3="-0.74966"
                        z3="0.42879"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.80243"
                        y3="-0.20564"
                        z3="0.5299"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.7323"
                        y3="-1.82838"
                        z3="-1.04117"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.00512"
                        y3="0.56993"
                        z3="0.45959"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.09241"
                        y3="0.11421"
                        z3="-0.38479"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.91959"
                        y3="-1.09976"
                        z3="-1.12801"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.45791"
                        y3="1.84107"
                        z3="-0.5377"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.29431"
                        y3="-0.22503"
                        z3="0.39565"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.56492"
                        y3="1.08172"
                        z3="-0.09161"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.17154"
                        y3="1.78608"
                        z3="1.20375"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.29745"
                        y3="0.88956"
                        z3="-0.45186"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.98131"
                        y3="1.63012"
                        z3="-0.13275"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.35701"
                        y3="2.52008"
                        z3="1.12034"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.42969"
                        y3="2.06862"
                        z3="0.2852"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.55975"
                        y3="-0.06346"
                        z3="-1.35765"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.59513"
                        y3="-1.36352"
                        z3="-1.82178"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.30143"
                        y3="-3.01971"
                        z3="-0.05026"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.59459"
                        y3="-2.8330"
                        z3="1.59857"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.81771"
                        y3="0.71815"
                        z3="-1.55654"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.09809"
                        y3="1.03914"
                        z3="0.05937"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.79409"
                        y3="-0.72621"
                        z3="1.95973"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.95229"
                        y3="-1.99852"
                        z3="1.4643"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.52349"
                        y3="-2.95091"
                        z3="0.76411"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.29516"
                        y3="-2.87512"
                        z3="-1.00278"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.32163"
                        y3="1.98404"
                        z3="-0.82551"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.84509"
                        y3="-1.77681"
                        z3="0.77962"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.97102"
                        y3="0.12695"
                        z3="1.16258"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.61209"
                        y3="-2.7511"
                        z3="-1.62289"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.73493"
                        y3="-1.44689"
                        z3="-1.7743"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.62194"
                        y3="2.85936"
                        z3="-0.91263"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.12568"
                        y3="-0.85155"
                        z3="0.74419"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.35026"
                        y3="2.13078"
                        z3="1.84364"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.11705"
                        y3="0.54126"
                        z3="-1.09232"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.63182"
                        y3="1.02755"
                        z3="-0.7958"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.99832"
                        y3="2.66919"
                        z3="-0.50553"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.44931"
                        y3="1.62632"
                        z3="0.8702"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.47281"
                        y3="3.44617"
                        z3="1.69428"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.3541"
                        y3="2.65403"
                        z3="0.22852"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <formula concise="C22H24N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.24879999999985</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H24N2/c1-18-6-10-22(11-7-18)24-14-12-23(13-15-24)17-19-8-9-20-4-2-3-5-21(20)16-19/h2-11,16H,12-15,17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,21,20,17,18,13,16,10,11,3,4,5,6,12,7,19,9,15,14,8,1,2/E:(6,7)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,21.3,22.3/rA:48NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s8;s9;s9;s12;s14;s13s15;s10;s11;s17s18;s14;s15;s19;s20;s21s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s16;s17;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21290.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000287803-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000287803</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000280 0.000052 0.052818 0.015931</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.431544e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1828.6938531577</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">672</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.172891"
                                 y3="-1.456071"
                                 z3="0.186809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.563134"
                                 y3="-0.534182"
                                 z3="-0.028021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.280017"
                                 y3="-0.68057"
                                 z3="-0.991932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.944153"
                                 y3="-2.277133"
                                 z3="0.708343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.458947"
                                 y3="0.238847"
                                 z3="-0.629211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.119215"
                                 y3="-1.371602"
                                 z3="1.110736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.395924"
                                 y3="-2.244619"
                                 z3="-0.081932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.872502"
                                 y3="0.018768"
                                 z3="-0.021036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.6552"
                                 y3="-1.388751"
                                 z3="-0.201389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.139583"
                                 y3="1.335042"
                                 z3="-0.499786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.989807"
                                 y3="-0.749658"
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                                 id="a20"
                                 x3="-4.171535"
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                                 id="a23"
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                                 id="a24"
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                                 y3="1.039145"
                                 z3="0.059366">
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                           </atom>
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                           </atom>
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                                 id="a47"
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                           </atom>
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                                 id="a48"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C22H24N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.24879999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24N2/c1-18-6-10-22(11-7-18)24-14-12-23(13-15-24)17-19-8-9-20-4-2-3-5-21(20)16-19/h2-11,16H,12-15,17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,21,20,17,18,13,16,10,11,3,4,5,6,12,7,19,9,15,14,8,1,2/E:(6,7)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,21.3,22.3/rA:48NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s8;s9;s9;s12;s14;s13s15;s10;s11;s17s18;s14;s15;s19;s20;s21s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s16;s17;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.326341 4.798597 5.886416 8.793085 5.985714 6.457620 0.000000 2.152405 2.788985 1.119985 2.712569 2.176234 3.304931 2.787057 3.986803 3.631931 4.646837 4.975453 4.291206 4.421773 5.486823 6.049520 5.564441 5.963632 6.220435 6.679157 6.464894 7.379748 8.146804 7.691964 8.097342 1.799811 0.000000 2.162130 2.787517 2.720593 1.120067 3.313338 2.175534 2.806689 3.980405 4.282267 5.217381 4.357379 5.009712 5.266848 6.426901 7.128436 6.599160 6.414133 5.739153 6.672913 7.390638 8.554925 8.139319 8.740389 9.261416 3.729975 2.525891 0.000000 2.116132 3.435916 3.382690 1.106201 3.891831 2.167521 2.670656 4.636853 3.985827 5.860259 5.002662 4.425465 5.167155 5.833915 6.705349 6.390973 7.075483 6.382421 7.336661 6.648887 8.097031 8.802304 8.019079 8.665518 4.212136 3.722653 1.803640 0.000000 3.424757 2.111951 2.153992 3.855447 1.103798 3.401807 4.613011 2.658770 5.126632 2.624572 4.019723 5.152888 6.128051 6.163778 7.034733 6.991400 3.943351 4.973984 4.981385 6.680620 8.191796 6.391308 7.866968 8.557764 2.510536 2.428663 4.062880 4.905235 0.000000 2.803167 2.151589 2.175292 3.382687 1.115720 2.821306 4.125918 2.957190 4.477710 3.106584 4.299037 4.121280 5.724212 5.140349 6.274958 6.495949 4.472980 5.358343 5.469076 5.443942 7.414703 6.911209 6.707246 7.601203 2.443797 3.092653 4.065426 4.197161 1.797784 0.000000 2.746808 2.139968 3.317651 2.166500 2.783213 1.114912 4.080457 2.966182 4.990547 3.974838 3.543577 4.841832 6.384450 6.128725 7.323042 7.399137 5.123640 4.790563 5.498859 6.517037 8.596482 6.943521 7.898173 8.845653 4.121268 4.017898 3.089162 2.451080 3.801428 2.685568 0.000000 3.419500 2.126675 3.861489 2.163725 3.408616 1.100928 4.621509 2.668794 5.881349 4.047213 2.604498 6.099526 7.140736 7.484115 8.520559 8.336328 5.002858 3.931458 4.995982 8.070930 9.877771 6.403800 9.464693 10.293362 4.903296 4.093625 2.462124 2.504623 4.218173 3.826130 1.790431 0.000000 2.095692 4.813369 3.389801 2.558582 4.583754 3.985429 1.109461 6.209037 2.157147 7.213680 6.883383 3.037596 3.065613 4.318280 4.842738 4.305854 8.567244 8.287587 9.078364 5.444671 6.246477 10.589210 6.689874 7.035320 3.710527 3.700697 2.940768 2.279577 5.478225 4.825958 4.169543 4.629243 0.000000 2.165247 4.616985 2.701359 2.880977 4.173899 4.287825 1.120554 6.003591 2.168233 6.893103 6.787323 3.427399 2.652702 4.620698 4.872078 4.037835 8.250008 8.159566 8.846899 5.905003 6.284846 10.349249 7.079154 7.243122 2.927829 2.555165 2.769562 3.215572 4.786245 4.709275 4.789332 4.989558 1.783193 0.000000 5.007077 2.748227 4.047127 5.114948 2.560042 4.056500 6.378853 2.193842 6.891133 1.093777 3.439363 6.643484 8.021157 7.571822 8.630556 8.804491 2.160317 3.899750 3.445540 7.765600 9.688352 4.724173 8.910238 9.814731 4.420469 4.430862 5.451583 6.042911 2.097297 2.572924 4.175694 4.608734 7.096179 6.705040 0.000000 5.063048 2.720982 5.017974 3.933539 4.184932 2.775650 6.317548 2.193418 7.574124 3.437767 1.095017 7.811238 8.768675 9.161657 10.182620 9.972289 3.898710 2.157701 3.447904 9.704309 11.523122 4.719688 11.075294 11.922767 6.059362 5.000032 3.845913 4.455670 4.565904 4.742189 3.435845 2.025005 6.475923 6.487365 4.363644 0.000000 2.586764 4.734257 3.218877 3.805809 3.871397 4.356419 2.739318 5.963172 2.150776 6.446894 7.054079 1.096413 3.432479 2.197269 3.483900 3.930100 7.811414 8.308293 8.680259 2.756205 4.680381 10.148218 4.146535 4.941614 2.894736 4.208682 4.699085 3.941285 4.700807 3.386541 3.942004 5.370999 3.135639 3.762706 5.950919 7.087338 0.000000 4.096361 6.752160 4.453500 5.139904 5.970138 6.497964 2.746352 8.139850 2.189130 8.834380 9.066848 3.430657 1.097389 3.939603 3.454599 2.163650 10.224012 10.420755 10.982111 5.374833 4.672997 12.482884 6.193172 5.899945 4.075596 4.434586 5.166041 5.299114 6.443814 6.275486 6.794267 7.293020 3.178040 2.401683 8.434081 8.845631 4.328401 0.000000 5.897658 8.528802 6.113835 7.173775 7.476955 8.367603 4.725199 9.875470 3.458642 10.337775 10.970863 3.930605 2.166459 3.471325 2.186461 1.096797 11.731135 12.284309 12.669322 4.665303 2.743039 14.152667 4.925302 4.133159 5.373077 6.330787 7.413270 7.304822 7.859848 7.498864 8.434961 9.287663 5.142168 4.727233 9.731020 10.888909 5.026852 2.496073 0.000000 7.308341 4.653493 6.408868 7.133924 4.927267 5.853562 8.717290 3.453183 9.330779 2.165961 3.901802 9.079931 10.463906 9.990241 11.073021 11.262550 1.097452 3.417187 2.173316 10.076864 12.089845 2.772339 11.170738 12.136796 6.852321 6.627835 7.346703 7.998963 4.412665 4.972241 5.979907 6.031242 9.360977 8.985471 2.462769 4.996131 8.332209 10.828159 12.176407 0.000000 7.344744 4.638303 7.064450 6.343883 5.931867 5.046732 8.674149 3.453431 9.841154 3.904538 2.161437 9.951401 11.047059 11.224813 12.308086 12.192430 3.416855 1.097809 2.179571 11.610139 13.588320 2.767635 12.935486 13.873932 8.006541 7.035229 6.265298 6.878319 5.994315 6.354171 5.469838 4.387631 8.900328 8.835000 4.997533 2.461391 9.158739 11.158449 13.118408 4.333260 0.000000 5.070131 6.750802 5.396576 6.257838 5.729122 6.535974 5.164430 7.752797 4.129445 7.888128 8.936184 2.735852 4.913552 2.186472 3.473833 4.661536 9.128994 10.033152 10.156598 1.096711 3.936480 11.513523 2.168352 3.451877 4.780154 6.419617 7.193930 6.345152 6.345441 4.915601 5.885590 7.544340 5.506901 6.114289 7.187486 9.141396 2.526158 5.993169 5.619239 9.414258 10.947527 0.000000 7.338040 9.797717 7.497968 8.727468 8.593814 9.686128 6.443079 11.053999 4.942347 11.300131 12.270135 4.669632 4.132104 3.477548 2.186810 2.742815 12.654116 13.515388 13.729159 3.936695 1.096928 15.167954 3.450995 2.168612 6.590464 7.977339 9.199849 8.837185 8.948559 8.310407 9.504203 10.694781 6.850507 6.750857 10.541289 12.327629 5.633632 4.837961 2.515561 12.949432 14.428029 5.033404 0.000000 9.200914 6.313274 8.526942 8.501976 7.218025 7.197558 10.572244 4.926358 11.558055 4.512466 4.233481 11.576709 12.692046 12.707390 13.760724 13.721392 3.286659 2.907316 2.184236 12.980732 14.933868 1.107197 14.198114 15.136092 9.273132 8.447384 8.406590 9.232223 6.863419 7.582113 7.577810 6.820721 11.017792 10.668577 5.395728 4.968471 10.819731 12.840384 14.611087 3.525412 2.858503 12.318844 15.759163 0.000000 9.179637 6.326990 8.427907 8.700621 6.977479 7.314652 10.610217 4.927657 11.404245 4.082867 4.648935 11.224651 12.574675 12.223786 13.338275 13.470890 2.672170 3.477394 2.178533 12.320990 14.406212 1.104043 13.454751 14.462130 9.024082 8.532439 8.798814 9.461315 6.565904 7.112610 7.489905 7.150532 11.129341 10.833064 4.737430 5.600118 10.422730 12.861939 14.392847 2.418483 3.836516 11.601665 15.275690 1.783408 0.000000 9.182076 6.334165 8.690606 8.461119 7.282754 7.008246 10.621646 4.932109 11.556346 4.531607 4.219984 11.404976 12.805467 12.505901 13.683555 13.789561 3.313127 2.880404 2.184627 12.626266 14.824226 1.106774 13.837479 14.897062 9.433024 8.824632 8.574673 9.061606 7.119829 7.419072 7.142372 6.611328 10.973559 10.896130 5.412630 4.957808 10.531714 13.071135 14.752315 3.562712 2.812060 11.850400 15.727062 1.779712 1.784263 0.000000 7.375200 9.131589 7.572367 8.654807 7.983407 9.010565 7.222259 10.100705 5.908381 10.083098 11.343402 4.671454 6.191360 3.457065 3.945782 5.379306 11.271143 12.394722 12.397054 2.165605 3.438346 13.698517 1.095658 2.190611 6.765349 8.503863 9.525829 8.732150 8.435734 7.186340 8.383735 10.033932 7.575284 8.042738 9.264409 11.600654 4.854118 7.271319 6.003483 11.412004 13.345223 2.501557 4.348245 14.525519 13.671652 14.064724 0.000000 8.274329 10.420275 8.419553 9.664766 9.178164 10.330916 7.719655 11.534452 6.213584 11.592023 12.806145 5.383899 5.900979 3.951269 3.455734 4.675255 12.860624 13.949768 14.011205 3.439936 2.166284 15.373802 2.191276 1.095661 7.487584 9.139733 10.353135 9.755320 9.542340 8.606749 9.905179 11.375197 8.105446 8.294484 10.748539 12.990629 6.019650 6.829777 4.842575 13.027746 14.907017 4.348929 2.502926 16.101067 15.369967 15.849793 2.513011 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H24N2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.293354"
                                 y3="-1.411308"
                                 z3="0.302758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.450684"
                                 y3="-0.534933"
                                 z3="0.012773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.167074"
                                 y3="-0.744867"
                                 z3="-0.938137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.816186"
                                 y3="-2.193552"
                                 z3="0.895163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.353642"
                                 y3="0.192441"
                                 z3="-0.654803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.998739"
                                 y3="-1.266602"
                                 z3="1.219218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.52296"
                                 y3="-2.209718"
                                 z3="0.101635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.764773"
                                 y3="0.005333"
                                 z3="-0.026315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.774712"
                                 y3="-1.356711"
                                 z3="-0.093434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.043553"
                                 y3="1.272792"
                                 z3="-0.617028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.875079"
                                 y3="-0.730697"
                                 z3="0.490091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.912233"
                                 y3="-0.113418"
                                 z3="0.532278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.854974"
                                 y3="-1.858302"
                                 z3="-0.893497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.10814"
                                 y3="0.663383"
                                 z3="0.393218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.198718"
                                 y3="0.145446"
                                 z3="-0.410046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.035865"
                                 y3="-1.129852"
                                 z3="-1.044931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.366226"
                                 y3="1.762343"
                                 z3="-0.696768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.184084"
                                 y3="-0.222083"
                                 z3="0.413475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.466321"
                                 y3="1.035119"
                                 z3="-0.184885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.26457"
                                 y3="1.940868"
                                 z3="1.028848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.396971"
                                 y3="0.922321"
                                 z3="-0.545864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.887422"
                                 y3="1.565765"
                                 z3="-0.271368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.443597"
                                 y3="2.674968"
                                 z3="0.88037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.519542"
                                 y3="2.161951"
                                 z3="0.085971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.667075"
                                 y3="-0.154655"
                                 z3="-1.357226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.476863"
                                 y3="-1.499891"
                                 z3="-1.705169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.167578"
                                 y3="-3.002157"
                                 z3="0.204343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.4612"
                                 y3="-2.667101"
                                 z3="1.829731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.717191"
                                 y3="0.586417"
                                 z3="-1.619679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.999225"
                                 y3="1.052501"
                                 z3="-0.038756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.678594"
                                 y3="-0.547251"
                                 z3="2.008566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.826114"
                                 y3="-1.867582"
                                 z3="1.627036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.657223"
                                 y3="-2.838843"
                                 z3="1.005559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.426987"
                                 y3="-2.918551"
                                 z3="-0.76091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.231465"
                                 y3="1.898056"
                                 z3="-0.999005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.721249"
                                 y3="-1.722272"
                                 z3="0.928471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.07844"
                                 y3="0.265681"
                                 z3="1.134935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.742317"
                                 y3="-2.828996"
                                 z3="-1.392821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.853713"
                                 y3="-1.524744"
                                 z3="-1.659869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.539315"
                                 y3="2.742841"
                                 z3="-1.158359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.009768"
                                 y3="-0.823087"
                                 z3="0.816248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.440803"
                                 y3="2.332741"
                                 z3="1.637632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.219091"
                                 y3="0.526791"
                                 z3="-1.154901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.533174"
                                 y3="0.902424"
                                 z3="-0.878712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.913669"
                                 y3="2.5684"
                                 z3="-0.732828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.354662"
                                 y3="1.644968"
                                 z3="0.728813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.551805"
                                 y3="3.648307"
                                 z3="1.371664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.438829"
                                 y3="2.748118"
                                 z3="-0.022619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C22H24N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.24879999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24N2/c1-18-6-10-22(11-7-18)24-14-12-23(13-15-24)17-19-8-9-20-4-2-3-5-21(20)16-19/h2-11,16H,12-15,17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,21,20,17,18,13,16,10,11,3,4,5,6,12,7,19,9,15,14,8,1,2/E:(6,7)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,21.3,22.3/rA:48NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s8;s9;s9;s12;s14;s13s15;s10;s11;s17s18;s14;s15;s19;s20;s21s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s16;s17;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6169623 0.0792891 0.0733989</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 14616 LenP2D= 45152.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 288 RedAO= T EigKep= 4.78D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 267 267 268 268 268 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-960.582746772320</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.710066120232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127319347912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.897734942658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.187668822426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.897208115418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000526827241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.922493463521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025285348103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.922945169523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000451706002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.922977194292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032024769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.922984387045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007192752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.922827045350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000157341695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.922835999989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008954639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.922831881485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004118504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.922836901176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005019691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.922837031750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.922837033097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.922837033457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.922837033470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-960.922837033</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.558451208390e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.888257733598e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.142795922568e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271414 IEndB=      271414 NGot=   402653184 MDV=   402481643</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402481643 LenY=   402398258</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652412 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 660000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 6.56D+02 1.29D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.88D+02 2.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 6.54D-01 7.06D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 2.15D-04 1.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 3.99D-08 1.70D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 3.74D-12 1.33D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 2.85D-15 3.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 667 with 147 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 262.02 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">369.655 -18.153 254.166 17.875 8.667 162.233</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">585.544 -53.894 527.419 54.846 33.213 304.013</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7049.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-27T16:13:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-14.00666 -13.99551 -9.93311 -9.92861 -9.92695 -9.92494 -9.92397 -9.91957 -9.91444 -9.91421 -9.91309 -9.90606 -9.90594 -9.90570 -9.90537 -9.90517 -9.90417 -9.89794 -9.89598 -9.89143 -9.89093 -9.89059 -9.88872 -9.88199 -0.86992 -0.83590 -0.79206 -0.75927 -0.74693 -0.70324 -0.69857 -0.69333 -0.67949 -0.66136 -0.65533 -0.64035 -0.60860 -0.58953 -0.58070 -0.55876 -0.53750 -0.53494 -0.53219 -0.52032 -0.49238 -0.47528 -0.45921 -0.45359 -0.43995 -0.42735 -0.42156 -0.41780 -0.40890 -0.39972 -0.39571 -0.39302 -0.38650 -0.37852 -0.37485 -0.36896 -0.36594 -0.36292 -0.36034 -0.35551 -0.34600 -0.34171 -0.33716 -0.32786 -0.32219 -0.31378 -0.30907 -0.30675 -0.30453 -0.29856 -0.29307 -0.28591 -0.28337 -0.27917 -0.25307 -0.23117 -0.21774 -0.21252 -0.19210 -0.17345 -0.15469</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.06878 -0.04022 -0.02561 -0.01165 -0.00922 0.04570 0.07732 0.07866 0.09225 0.09642 0.10029 0.10135 0.10812 0.10903 0.11130 0.11945 0.12272 0.12558 0.12729 0.13133 0.13279 0.13463 0.13988 0.14412 0.15322 0.15818 0.16120 0.16240 0.16929 0.17124 0.17586 0.17921 0.18281 0.18607 0.18745 0.19139 0.19215 0.19894 0.20469 0.20859 0.21428 0.22111 0.22385 0.23012 0.23954 0.24372 0.25130 0.25329 0.25875 0.26539 0.26995 0.27307 0.27714 0.28035 0.29447 0.30065 0.30454 0.30656 0.31406 0.31923 0.32090 0.33007 0.33505 0.34182 0.34522 0.34853 0.35256 0.35623 0.35699 0.35922 0.36455 0.36897 0.36948 0.37259 0.37810 0.37958 0.38129 0.38660 0.39073 0.39719 0.40007 0.40499 0.40727 0.41114 0.41561 0.42690 0.42891 0.43131 0.43490 0.43854 0.44316 0.44542 0.45287 0.45769 0.46082 0.47033 0.47849 0.48774 0.49167 0.50597 0.51097 0.52128 0.52509 0.53690 0.54142 0.56420 0.57378 0.58412 0.58932 0.59622 0.62533 0.63588 0.63750 0.64561 0.65309 0.66255 0.66971 0.67545 0.68557 0.70989 0.72166 0.74902 0.75131 0.76672 0.78697 0.80693 0.81914 0.82288 0.83156 0.86019 0.88122 0.90177 0.90510 0.90897 0.92514 0.92789 0.93730 0.95516 0.96481 0.97073 0.98326 0.98582 0.99269 1.00827 1.01014 1.03134 1.03560 1.04104 1.04604 1.06103 1.06989 1.07262 1.07987 1.09513 1.11195 1.12229 1.12955 1.14274 1.14670 1.15763 1.16633 1.18770 1.20212 1.22436 1.23932 1.24137 1.27957 1.28470 1.29251 1.30921 1.36438 1.38192 1.40645 1.43932 1.47588 1.47964 1.53722 1.56382 1.59624 22.29300 22.32452 22.47284 22.51994 22.56148 22.56312 22.57131 22.58112 22.58887 22.59170 22.61692 22.63229 22.65855 22.67149 22.67719 22.68435 22.69945 22.72529 22.76128 22.76811 22.79848 22.79929 31.54008 31.57814</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">N N C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.095721 -0.173220 -0.377202 -0.351965 -0.409427 -0.387930 -0.490231 0.464604 0.466279 -0.372457 -0.382726 -0.577672 -0.460622 0.371185 0.374926 -0.418660 -0.439852 -0.368052 0.448506 -0.426778 -0.408863 -0.813033 -0.244590 -0.243966 0.229520 0.195081 0.184489 0.207020 0.217944 0.208192 0.213194 0.204768 0.223735 0.195137 0.232925 0.215027 0.276674 0.232938 0.234402 0.222239 0.221815 0.240472 0.236430 0.226052 0.221186 0.224657 0.226858 0.226714</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.095721 -0.173220 0.047399 0.039544 0.016709 0.030032 -0.071359 0.464604 0.466279 -0.139532 -0.167699 -0.300998 -0.227684 0.371185 0.374926 -0.184258 -0.217614 -0.146237 0.448506 -0.186306 -0.172433 -0.141138 -0.017733 -0.017253</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.02153378e-01 -3.68731784e-01 1.11115886e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.69654756e+02 -1.81534007e+01 2.54166292e+02 1.78746246e+01 8.66733631e+00 1.62232982e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.9306 -3.8913 -2.4157 -0.0004 0.0007 0.0008 15.2569 24.3094 26.8915</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="138">15.0091 24.2729 26.8497 30.6737 48.2268 69.3730 86.4124 117.1815 144.4606 175.6075 182.1613 199.8503 241.2967 261.2221 279.0683 286.3659 314.6106 330.4611 347.3883 392.8157 396.4576 401.2983 410.2315 440.7850 467.5696 480.7651 494.5951 500.9651 514.3697 518.2476 540.7565 602.6671 623.7628 637.9427 643.9508 688.3265 712.8201 722.6001 753.2980 758.4305 781.7191 788.6563 791.5877 807.6530 815.5872 828.3181 849.2974 872.7156 891.7304 919.3769 926.2053 928.9944 944.5679 952.9892 957.7414 960.2525 977.9698 984.5638 990.6818 1001.2358 1009.3710 1010.8421 1021.9698 1045.7104 1055.5010 1063.0665 1094.3428 1121.6044 1130.9478 1134.4594 1149.7424 1160.3940 1167.7967 1171.7305 1178.1952 1201.6545 1207.5336 1226.8882 1230.8351 1236.3972 1243.2705 1252.4393 1270.7883 1289.3194 1302.2527 1315.3189 1329.2449 1343.0770 1353.8278 1357.2964 1366.2295 1373.0031 1379.3831 1394.0802 1398.5232 1409.5353 1421.9286 1424.0435 1433.3109 1450.5254 1457.6107 1461.5095 1465.7929 1469.0460 1470.6578 1474.7432 1476.8735 1515.6218 1515.8781 1571.8366 1581.3936 1606.3472 1632.1341 1641.7581 2842.9028 2854.5266 2865.9765 2901.5124 2913.3065 2969.0284 2983.1679 3030.2025 3044.0945 3047.7386 3055.5793 3076.8141 3086.5270 3111.0909 3111.3825 3116.4014 3117.6281 3123.1940 3130.4402 3137.1362 3140.8879 3147.3204 3158.8695 3160.4875</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">4.7136 3.3957 1.6353 1.8207 4.2131 3.0979 4.1769 4.3893 3.8937 3.8431 3.7325 4.3850 2.3445 2.7852 3.1000 2.3130 4.6312 2.5816 3.6950 2.0521 3.0296 3.4997 2.9077 3.4380 2.9328 2.5719 4.7519 3.6045 6.0828 2.7445 4.5366 2.6174 5.8861 6.7517 3.0691 2.9980 2.8322 4.2415 1.3302 4.3910 2.9791 2.8256 4.1364 1.6702 1.3931 1.3889 1.5491 1.5414 3.5310 3.0507 1.5499 1.6675 1.8689 1.3684 2.2783 1.7433 1.4095 1.4499 1.3473 2.6133 2.5659 1.8557 2.2509 1.5148 1.7832 2.2256 2.2745 1.8008 1.3836 2.2673 3.0473 1.4308 1.3667 1.1267 2.0475 1.1364 1.1384 2.3774 2.3480 1.6079 1.5003 1.4669 1.7825 1.4434 1.4389 1.3368 1.5978 1.4438 1.8757 1.7627 1.6573 1.8047 1.8311 1.5627 1.2399 4.5143 3.4303 3.7665 2.9793 1.1072 1.0924 1.3529 1.2266 1.3972 1.0466 1.1465 1.1044 3.5188 2.8599 5.7544 7.3721 5.5749 6.3808 6.8577 1.0705 1.0713 1.0694 1.0694 1.0710 1.0372 1.0861 1.0893 1.0977 1.0898 1.0895 1.0982 1.0890 1.0883 1.0863 1.0889 1.0857 1.0889 1.0913 1.0969 1.0949 1.0936 1.0935 1.1004</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0006 0.0012 0.0007 0.0010 0.0058 0.0088 0.0184 0.0355 0.0479 0.0698 0.0730 0.1032 0.0804 0.1120 0.1422 0.1118 0.2701 0.1661 0.2627 0.1866 0.2806 0.3321 0.2883 0.3936 0.3778 0.3502 0.6849 0.5330 0.9482 0.4343 0.7816 0.5601 1.3493 1.6189 0.7498 0.8369 0.8479 1.3049 0.4447 1.4881 1.0726 1.0355 1.5271 0.6419 0.5460 0.5615 0.6583 0.6917 1.6543 1.5193 0.7833 0.8479 0.9824 0.7322 1.2313 0.9471 0.7943 0.8281 0.7791 1.5435 1.5402 1.1172 1.3851 0.9760 1.1705 1.4819 1.6049 1.3347 1.0427 1.7192 2.3734 1.1351 1.0982 0.9114 1.6746 0.9668 0.9780 2.1084 2.0958 1.4482 1.3664 1.3557 1.6960 1.4137 1.4377 1.3626 1.6634 1.5345 2.0255 1.9132 1.8226 2.0044 2.0528 1.7894 1.4288 5.2844 4.0864 4.5002 3.6061 1.3725 1.3674 1.7026 1.5528 1.7766 1.3337 1.4691 1.4192 4.7624 3.8719 8.3765 10.8623 8.4755 10.0148 10.8904 5.0975 5.1430 5.1753 5.3046 5.3555 5.3872 5.6948 5.8931 5.9931 5.9640 5.9933 6.1254 6.1124 6.2059 6.1961 6.2308 6.2174 6.2578 6.3010 6.3605 6.3637 6.3827 6.4286 6.4758</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.0221 0.1120 0.3034 0.2527 0.5218 1.8953 0.3354 1.6138 3.7472 2.8556 1.3105 0.7896 1.2185 4.6086 0.1332 3.6920 0.5162 9.2685 6.1987 1.7303 1.6377 0.1977 0.7394 0.7992 3.8476 25.7119 0.5977 2.8878 0.9496 16.8498 3.1342 2.9453 2.6095 0.1668 1.7218 8.9830 2.3418 1.2377 33.8998 1.6834 12.1180 1.1459 1.5221 62.5640 3.4997 66.0133 2.0456 13.3836 3.8922 26.2161 13.3309 20.1523 6.3817 0.8421 2.0473 6.4439 8.2339 3.0404 0.2365 26.3183 43.1778 8.4156 6.3497 10.2085 4.7515 5.8073 2.4643 3.0059 6.8592 71.2693 17.9271 8.8893 19.5308 8.2791 17.2092 4.0899 4.2598 57.9937 8.7669 76.2905 55.9951 7.8052 10.1248 24.0848 19.9599 2.1943 26.5209 2.9685 19.9524 8.7595 14.3331 17.4013 51.9887 0.0912 7.1067 6.4091 5.1715 1.0886 0.3034 7.3040 9.3146 6.2007 39.1474 13.9377 11.4640 9.2346 9.8954 59.0007 175.2965 11.6415 0.3250 10.6650 87.2490 8.0829 44.2903 50.8719 149.1434 65.7152 118.1098 68.6025 19.7926 49.6759 26.4082 31.9288 24.7417 20.2967 25.7201 20.3774 6.5144 34.0331 4.3693 0.3288 6.0006 21.5546 40.9805 28.6812 12.7304 37.2779</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="48">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="19872">0.01 0.09 0.05 0.01 0.08 0.06 0.01 0.10 0.06 0.01 0.09 0.06 0.02 0.09 0.07 0.01 0.08 0.06 0.02 0.07 0.02 0.03 0.02 0.02 0.01 0.04 0.00 0.07 0.01 0.01 0.02 -0.03 -0.02 -0.06 0.01 0.05 0.07 0.05 -0.09 -0.08 -0.03 0.03 -0.02 -0.02 -0.06 0.06 0.02 -0.12 0.09 -0.05 -0.03 0.04 -0.09 -0.06 0.07 -0.10 -0.07 -0.15 -0.06 0.09 -0.04 -0.05 -0.08 0.09 -0.16 -0.11 -0.17 -0.10 0.06 -0.11 -0.09 -0.02 0.01 0.11 0.07 0.01 0.11 0.05 0.01 0.09 0.05 0.00 0.08 0.05 0.01 0.11 0.08 0.02 0.09 0.09 0.01 0.09 0.05 0.00 0.08 0.06 0.01 0.06 0.02 0.06 0.07 0.03 0.08 0.05 0.04 -0.01 -0.02 -0.02 -0.10 0.00 0.11 0.13 0.08 -0.13 0.10 0.03 -0.18 0.11 -0.06 -0.04 0.02 -0.12 -0.09 -0.20 -0.07 0.15 0.01 -0.04 -0.15 0.06 -0.23 -0.07 0.13 -0.19 -0.18 0.10 -0.11 -0.12 -0.23 -0.13 0.11 -0.12 -0.11 -0.04 -0.01 -0.05 0.06 -0.01 -0.04 0.01 -0.03 -0.07 0.04 0.00 -0.04 0.04 -0.03 -0.06 0.01 0.01 -0.04 0.02 -0.02 -0.04 0.09 -0.03 -0.01 -0.01 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            </propertyList>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.298976 -0.3709019 -0.0206979</array>
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                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.24879999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H24N2/c1-18-6-10-22(11-7-18)24-14-12-23(13-15-24)17-19-8-9-20-4-2-3-5-21(20)16-19/h2-11,16H,12-15,17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,21,20,17,18,13,16,10,11,3,4,5,6,12,7,19,9,15,14,8,1,2/E:(6,7)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,21.3,22.3/rA:48NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s8;s9;s9;s12;s14;s13s15;s10;s11;s17s18;s14;s15;s19;s20;s21s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s16;s17;s18;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
