<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257981</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-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="4.96964"
                        y3="-0.24995"
                        z3="-0.07503"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.96965"
                        y3="-0.24994"
                        z3="0.07503"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.73714"
                        y3="-0.14878"
                        z3="-0.02272"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.73713"
                        y3="-0.14878"
                        z3="0.02273"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.46717"
                        y3="0.91573"
                        z3="0.52793"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.46716"
                        y3="0.91574"
                        z3="-0.52793"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.42953"
                        y3="-1.21698"
                        z3="-0.61902"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.42953"
                        y3="-1.21698"
                        z3="0.61902"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.55178"
                        y3="-0.15002"
                        z3="-0.10876"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.55178"
                        y3="-0.15001"
                        z3="0.10876"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.86049"
                        y3="0.92443"
                        z3="0.48762"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.86049"
                        y3="0.92443"
                        z3="-0.48762"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.81963"
                        y3="-1.22258"
                        z3="-0.67148"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.81963"
                        y3="-1.22258"
                        z3="0.67148"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.75715"
                        y3="1.00135"
                        z3="0.04288"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.75717"
                        y3="1.00135"
                        z3="-0.04288"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.93797"
                        y3="1.74438"
                        z3="0.99868"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.93796"
                        y3="1.74438"
                        z3="-0.99867"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.86895"
                        y3="-2.04538"
                        z3="-1.05287"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.86896"
                        y3="-2.04539"
                        z3="1.05287"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.40448"
                        y3="1.75333"
                        z3="0.9306"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.40447"
                        y3="1.75334"
                        z3="-0.93059"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.33831"
                        y3="-2.05783"
                        z3="-1.1336"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.33831"
                        y3="-2.05783"
                        z3="1.1336"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.35838"
                        y3="-0.87733"
                        z3="-0.78196"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.35839"
                        y3="-0.87734"
                        z3="0.78196"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.54496"
                        y3="1.73953"
                        z3="-0.74723"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.83153"
                        y3="0.75632"
                        z3="0.01591"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.55759"
                        y3="1.47593"
                        z3="1.02049"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.54503"
                        y3="1.73952"
                        z3="0.74726"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.83155"
                        y3="0.7563"
                        z3="-0.01596"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.55759"
                        y3="1.47596"
                        z3="-1.02047"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <formula concise="C14H16N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.16319999999996</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/C14H16N2/c1-15-13-7-3-11(4-8-13)12-5-9-14(16-2)10-6-12/h3-10,15-16H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,5,7,6,8,11,13,12,14,3,4,9,10,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1;s2;s5s9;s6s10;s7s9;s8s10;s1;s2;s5;s6;s7;s8;s11;s12;s13;s14;s1;s2;s15;s15;s15;s16;s16;s16;/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-14699.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=000257981.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">000257981</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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="32">2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">9 15 25 10 16 26 4 5 7 6 8 11 17 12 18 13 19 14 20 11 13 12 14 21 22 23 24 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4218 1.4832 1.022 1.4218 1.4832 1.022 1.475 1.4033 1.4057 1.4033 1.4057 1.3939 1.0901 1.3939 1.0901 1.3911 1.0903 1.3911 1.0903 1.41 1.4153 1.41 1.4153 1.0859 1.0859 1.0864 1.0864 1.1019 1.1023 1.1049 1.1019 1.1023 1.1049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">9 9 15 10 10 16 4 4 5 3 3 6 3 3 11 4 4 12 3 3 13 4 4 14 1 1 11 2 2 12 5 5 9 6 6 10 7 7 9 8 8 10 1 1 1 27 27 28 2 2 2 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">15 25 25 16 26 26 5 7 7 6 8 8 11 17 17 12 18 18 13 19 19 14 20 20 11 13 13 12 14 14 9 21 21 10 22 22 9 23 23 10 24 24 27 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">118.1697 113.9574 111.7733 118.1703 113.9574 111.7732 120.5223 120.3575 119.1202 120.5224 120.3574 119.1202 120.8886 119.573 119.5375 120.8886 119.5729 119.5375 120.7477 119.5329 119.7171 120.7478 119.5329 119.717 122.172 118.1673 119.4753 122.1722 118.1672 119.4751 119.8381 119.5835 120.5717 119.8382 119.5833 120.5717 119.9263 119.751 120.318 119.9264 119.7509 120.318 113.9496 109.1489 109.6829 108.6064 108.1746 107.0477 113.9497 109.1488 109.683 108.6065 108.1744 107.0475</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">15 15 25 25 9 9 9 25 25 25 16 16 26 26 10 10 10 26 26 26 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 17 17 4 4 18 18 3 3 19 19 4 4 20 20 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">9 9 9 9 15 15 15 15 15 15 10 10 10 10 16 16 16 16 16 16 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">11 13 11 13 27 28 29 27 28 29 12 14 12 14 30 31 32 30 31 32 6 8 6 8 11 17 11 17 13 19 13 19 12 18 12 18 14 20 14 20 9 21 9 21 10 22 10 22 9 23 9 23 10 24 10 24 5 21 5 21 7 23 7 23 6 22 6 22 8 24 8 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-26.5377 158.4405 -160.8358 24.1424 -56.2359 -177.8238 65.1879 78.9909 -42.5969 -159.5852 -26.5376 158.4408 -160.8362 24.1421 -56.2385 -177.8265 65.1853 78.989 -42.599 -159.5871 56.5754 -123.4329 -123.4327 56.559 -179.914 0.4396 0.0941 -179.5523 179.7216 0.2795 -0.2865 -179.7286 -179.914 0.4396 0.0942 -179.5522 179.7216 0.2796 -0.2865 -179.7286 -0.2283 -179.2847 179.4183 0.3619 -0.2284 -179.2846 179.4182 0.362 0.609 179.822 -179.95 -0.737 0.6089 179.8219 -179.95 -0.737 -174.4143 4.6326 0.5445 179.5914 174.4256 -4.7829 -0.7345 -179.943 -174.4141 4.6326 0.5445 179.5912 174.4255 -4.783 -0.7344 -179.9429</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">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">169</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8256 NPrTT= 42000 LenC2= 7162 LenP2D= 23654.</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= 192 RedAO= T EigKep= 6.12D-04 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 9 out of a maximum of 169</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="90">0.00096 0.00503 0.00591 0.00913 0.00962 0.01374 0.01404 0.01714 0.01782 0.01783 0.01901 0.01916 0.01951 0.02031 0.02039 0.02048 0.02071 0.02079 0.02092 0.02094 0.02112 0.02118 0.02129 0.02132 0.02188 0.06940 0.06946 0.07145 0.07277 0.15603 0.15910 0.15982 0.15991 0.15992 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16010 0.16082 0.16128 0.16655 0.21994 0.22000 0.22001 0.22546 0.22947 0.23339 0.24000 0.24286 0.25000 0.25000 0.25302 0.26640 0.33033 0.33147 0.33429 0.33435 0.33471 0.33472 0.33812 0.34208 0.34780 0.34802 0.34846 0.35005 0.35234 0.35276 0.35288 0.35899 0.36307 0.40719 0.40881 0.41281 0.41499 0.42110 0.42192 0.44021 0.44164 0.44169 0.44374 0.44414 0.45624 0.45678 0.45743 0.46913 0.53380</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.90532627D-07.</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">0.00206914 0.00000417 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00002164 0.00002144 0.00002144</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">2.64129 2.75628 1.92311 2.64129 2.75628 1.92311 2.81057 2.68669 2.69402 2.68669 2.69402 2.66232 2.07209 2.66232 2.07209 2.65364 2.07174 2.65364 2.07174 2.69425 2.69826 2.69425 2.69826 2.06886 2.06886 2.07529 2.07529 2.09719 2.08400 2.09766 2.09719 2.08400 2.09766 2.15973 2.05432 2.06909 2.15973 2.05432 2.06909 2.12511 2.12180 2.03628 2.12511 2.12180 2.03628 2.13378 2.08154 2.06740 2.13378 2.08154 2.06740 2.12761 2.08442 2.07067 2.12761 2.08442 2.07067 2.12961 2.09701 2.05656 2.12961 2.09701 2.05656 2.10241 2.08267 2.09801 2.10241 2.08267 2.09801 2.10973 2.08902 2.08433 2.10973 2.08902 2.08433 1.95337 1.90775 1.95615 1.88205 1.87990 1.88180 1.95337 1.90775 1.95615 1.88205 1.87990 1.88181 -0.00582 3.13399 3.12565 -0.01773 -1.05042 -3.13416 1.06383 2.10138 0.01764 -2.06756 -0.00581 3.13399 3.12564 -0.01774 -1.05041 -3.13416 1.06383 2.10140 0.01765 -2.06754 0.52502 -2.61535 -2.61535 0.52747 -3.13792 0.03692 0.00250 -3.10584 3.14111 0.03385 0.00068 -3.10657 -3.13792 0.03692 0.00250 -3.10584 3.14111 0.03385 0.00068 -3.10657 -0.00375 -3.13073 3.10485 -0.02212 -0.00375 -3.13073 3.10485 -0.02212 -0.00263 -3.12921 3.10489 -0.02169 -0.00263 -3.12921 3.10489 -0.02169 3.14156 -0.01478 0.00172 3.12856 -3.13849 -0.01188 0.00139 3.12801 3.14156 -0.01478 0.00172 3.12856 -3.13849 -0.01187 0.00139 3.12801</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">-0.00008 -0.00002 -0.00005 -0.00008 -0.00002 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00004 -0.00002 -0.00006 -0.00001 -0.00006 -0.00001 -0.00005 0.00001 -0.00005 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00004 0.00002 -0.00005 0.00004 0.00002 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00003 0.00002 -0.00004 0.00003 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="159">0.00023 -0.00004 0.00005 0.00023 -0.00004 0.00005 -0.00018 0.00003 0.00011 0.00003 0.00011 -0.00008 -0.00004 -0.00008 -0.00004 -0.00014 -0.00004 -0.00014 -0.00004 -0.00010 -0.00004 -0.00010 -0.00004 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00010 -0.00016 -0.00004 -0.00010 -0.00016 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00011 0.00011 0.00000 -0.00011 0.00011 -0.00007 -0.00009 0.00016 -0.00007 -0.00009 0.00016 0.00016 -0.00018 0.00002 0.00016 -0.00018 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00010 -0.00016 0.00006 0.00010 -0.00016 -0.00001 0.00001 -0.00002 0.00003 -0.00006 0.00004 0.00000 0.00001 -0.00002 0.00003 -0.00006 0.00004 -0.00162 -0.00134 0.00289 0.00317 0.00314 0.00309 0.00303 -0.00138 -0.00143 -0.00148 -0.00162 -0.00134 0.00289 0.00317 0.00314 0.00308 0.00303 -0.00138 -0.00143 -0.00149 -0.00063 -0.00072 -0.00072 -0.00080 0.00022 0.00016 0.00030 0.00024 -0.00008 -0.00003 -0.00016 -0.00011 0.00022 0.00016 0.00030 0.00024 -0.00008 -0.00003 -0.00016 -0.00011 -0.00012 -0.00002 -0.00007 0.00003 -0.00012 -0.00002 -0.00007 0.00003 -0.00016 -0.00041 -0.00021 -0.00046 -0.00016 -0.00041 -0.00021 -0.00046 0.00007 -0.00003 -0.00020 -0.00030 0.00007 0.00032 0.00034 0.00059 0.00007 -0.00003 -0.00020 -0.00030 0.00007 0.00032 0.00034 0.00059</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">-0.00033 -0.00001 -0.00011 -0.00033 -0.00001 -0.00011 0.00004 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00008 -0.00005 0.00008 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00020 0.00006 0.00016 -0.00020 0.00006 0.00016 0.00009 0.00006 -0.00016 0.00009 0.00006 -0.00016 0.00012 0.00011 -0.00025 0.00012 0.00011 -0.00025 0.00013 0.00008 -0.00020 0.00013 0.00008 -0.00020 -0.00013 0.00011 0.00002 -0.00013 0.00011 0.00002 -0.00005 0.00003 0.00001 -0.00005 0.00003 0.00001 -0.00006 0.00001 0.00006 -0.00006 0.00001 0.00006 -0.00006 0.00008 0.00018 -0.00016 -0.00003 -0.00003 -0.00006 0.00008 0.00018 -0.00016 -0.00003 -0.00003 -0.00201 -0.00150 -0.00072 -0.00020 0.00214 0.00232 0.00219 0.00084 0.00101 0.00088 -0.00201 -0.00150 -0.00071 -0.00020 0.00214 0.00232 0.00219 0.00083 0.00101 0.00088 0.00022 -0.00005 -0.00005 -0.00032 -0.00018 0.00028 0.00008 0.00054 -0.00001 0.00001 -0.00027 -0.00025 -0.00018 0.00028 0.00008 0.00054 -0.00001 0.00001 -0.00027 -0.00025 0.00025 0.00069 -0.00020 0.00025 0.00025 0.00069 -0.00020 0.00025 0.00013 0.00006 0.00011 0.00005 0.00013 0.00006 0.00011 0.00005 0.00012 -0.00033 -0.00038 -0.00083 -0.00029 -0.00022 0.00020 0.00027 0.00012 -0.00033 -0.00038 -0.00083 -0.00029 -0.00022 0.00020 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">-0.00010 -0.00005 -0.00006 -0.00010 -0.00005 -0.00006 -0.00013 0.00005 0.00012 0.00005 0.00012 -0.00004 -0.00004 -0.00004 -0.00004 -0.00014 -0.00003 -0.00014 -0.00003 -0.00015 0.00003 -0.00015 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00014 0.00007 0.00010 -0.00014 0.00007 0.00010 0.00011 0.00005 -0.00017 0.00011 0.00005 -0.00017 0.00013 0.00001 -0.00014 0.00013 0.00001 -0.00014 0.00006 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 0.00003 -0.00006 0.00004 0.00003 -0.00007 0.00004 -0.00005 0.00003 0.00001 -0.00005 0.00003 0.00001 0.00000 0.00010 -0.00010 0.00000 0.00010 -0.00010 -0.00007 0.00010 0.00015 -0.00012 -0.00009 0.00002 -0.00006 0.00010 0.00015 -0.00012 -0.00009 0.00002 -0.00363 -0.00284 0.00216 0.00295 0.00528 0.00541 0.00523 -0.00055 -0.00042 -0.00061 -0.00363 -0.00284 0.00216 0.00295 0.00528 0.00541 0.00523 -0.00056 -0.00043 -0.00061 -0.00041 -0.00076 -0.00076 -0.00112 0.00004 0.00044 0.00038 0.00078 -0.00009 -0.00002 -0.00042 -0.00036 0.00004 0.00044 0.00038 0.00078 -0.00009 -0.00002 -0.00042 -0.00036 0.00013 0.00067 -0.00027 0.00028 0.00013 0.00067 -0.00027 0.00028 -0.00003 -0.00035 -0.00010 -0.00041 -0.00003 -0.00035 -0.00010 -0.00041 0.00019 -0.00036 -0.00059 -0.00114 -0.00021 0.00010 0.00054 0.00086 0.00019 -0.00036 -0.00059 -0.00114 -0.00021 0.00010 0.00054 0.00086</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">2.64119 2.75622 1.92304 2.64119 2.75622 1.92304 2.81044 2.68674 2.69414 2.68674 2.69414 2.66228 2.07205 2.66228 2.07205 2.65350 2.07170 2.65350 2.07170 2.69410 2.69829 2.69410 2.69829 2.06884 2.06884 2.07527 2.07527 2.09720 2.08401 2.09767 2.09720 2.08401 2.09767 2.15959 2.05439 2.06920 2.15959 2.05439 2.06920 2.12522 2.12185 2.03611 2.12522 2.12185 2.03611 2.13390 2.08155 2.06726 2.13390 2.08155 2.06726 2.12766 2.08440 2.07062 2.12766 2.08440 2.07062 2.12964 2.09695 2.05659 2.12964 2.09695 2.05659 2.10236 2.08270 2.09802 2.10236 2.08270 2.09802 2.10973 2.08913 2.08424 2.10973 2.08913 2.08424 1.95330 1.90785 1.95631 1.88192 1.87981 1.88182 1.95330 1.90785 1.95631 1.88192 1.87981 1.88182 -0.00944 3.13115 3.12781 -0.01477 -1.04513 -3.12875 1.06906 2.10083 0.01722 -2.06817 -0.00944 3.13116 3.12781 -0.01478 -1.04513 -3.12874 1.06906 2.10084 0.01723 -2.06815 0.52460 -2.61611 -2.61611 0.52635 -3.13788 0.03736 0.00288 -3.10506 3.14102 0.03383 0.00026 -3.10693 -3.13788 0.03736 0.00288 -3.10506 3.14102 0.03383 0.00026 -3.10693 -0.00363 -3.13006 3.10458 -0.02185 -0.00363 -3.13005 3.10458 -0.02185 -0.00267 -3.12955 3.10479 -0.02210 -0.00267 -3.12955 3.10479 -0.02210 -3.14143 -0.01514 0.00113 3.12743 -3.13870 -0.01177 0.00193 3.12886 -3.14144 -0.01514 0.00113 3.12743 -3.13870 -0.01177 0.00193 3.12886</array>
                     </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">0.000083 0.000021 0.009291 0.002069</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">-5.601400e-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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">9 15 25 10 16 26 4 5 7 6 8 11 17 12 18 13 19 14 20 11 13 12 14 21 22 23 24 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3977 1.4586 1.0177 1.3977 1.4586 1.0177 1.4873 1.4217 1.4256 1.4217 1.4256 1.4088 1.0965 1.4088 1.0965 1.4042 1.0963 1.4042 1.0963 1.4257 1.4279 1.4257 1.4279 1.0948 1.0948 1.0982 1.0982 1.1098 1.1028 1.11 1.1098 1.1028 1.11</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">9 9 15 10 10 16 4 4 5 3 3 6 3 3 11 4 4 12 3 3 13 4 4 14 1 1 11 2 2 12 5 5 9 6 6 10 7 7 9 8 8 10 1 1 1 27 27 28 2 2 2 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">15 25 25 16 26 26 5 7 7 6 8 8 11 17 17 12 18 18 13 19 19 14 20 20 11 13 13 12 14 14 9 21 21 10 22 22 9 23 23 10 24 24 27 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">123.7434 117.7038 118.5503 123.7434 117.7038 118.5503 121.7598 121.5701 116.6701 121.7598 121.5701 116.6701 122.2563 119.2636 118.4535 122.2563 119.2636 118.4535 121.9028 119.4282 118.6405 121.9028 119.4283 118.6405 122.0179 120.1499 117.8321 122.0179 120.1499 117.8321 120.4595 119.3281 120.2071 120.4595 119.3281 120.2071 120.8788 119.6922 119.4235 120.8788 119.6922 119.4235 111.9198 109.3059 112.0792 107.8333 107.7106 107.8195 111.9197 109.3059 112.0793 107.8333 107.7106 107.8195</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">15 15 25 25 9 9 9 25 25 25 16 16 26 26 10 10 10 26 26 26 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 17 17 4 4 18 18 3 3 19 19 4 4 20 20 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">9 9 9 9 15 15 15 15 15 15 10 10 10 10 16 16 16 16 16 16 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">11 13 11 13 27 28 29 27 28 29 12 14 12 14 30 31 32 30 31 32 6 8 6 8 11 17 11 17 13 19 13 19 12 18 12 18 14 20 14 20 9 21 9 21 10 22 10 22 9 23 9 23 10 24 10 24 5 21 5 21 7 23 7 23 6 22 6 22 8 24 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-0.3332 179.5645 179.0866 -1.0157 -60.1845 -179.5742 60.9529 120.4003 1.0106 -118.4623 -0.3331 179.5646 179.0861 -1.0162 -60.1842 -179.5739 60.9532 120.4012 1.0115 -118.4614 30.0812 -149.8486 -149.8486 30.2217 -179.7897 2.1154 0.1434 -177.9516 179.9724 1.9397 0.0392 -177.9935 -179.7897 2.1154 0.1434 -177.9516 179.9724 1.9397 0.0392 -177.9935 -0.215 -179.3774 177.8948 -1.2676 -0.215 -179.3773 177.8948 -1.2676 -0.1508 -179.2903 177.8969 -1.2426 -0.1508 -179.2903 177.8969 -1.2426 -180.0016 -0.8466 0.0984 179.2534 -179.8222 -0.6804 0.0797 179.2215 -180.0017 -0.8467 0.0984 179.2533 -179.8222 -0.6804 0.0797</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-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="4.969645"
                                 y3="-0.249948"
                                 z3="-0.075028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.969653"
                                 y3="-0.249944"
                                 z3="0.075028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.737135"
                                 y3="-0.14878"
                                 z3="-0.022722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.737132"
                                 y3="-0.148778"
                                 z3="0.022725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.467167"
                                 y3="0.915729"
                                 z3="0.527933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.467162"
                                 y3="0.915735"
                                 z3="-0.527927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.429528"
                                 y3="-1.216983"
                                 z3="-0.619017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.429528"
                                 y3="-1.216983"
                                 z3="0.619015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.551775"
                                 y3="-0.150019"
                                 z3="-0.108755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.551777"
                                 y3="-0.150013"
                                 z3="0.108757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.860492"
                                 y3="0.924425"
                                 z3="0.487624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.860488"
                                 y3="0.924434"
                                 z3="-0.487618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.819631"
                                 y3="-1.222583"
                                 z3="-0.671483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.819632"
                                 y3="-1.222581"
                                 z3="0.67148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.757151"
                                 y3="1.001353"
                                 z3="0.042877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.757174"
                                 y3="1.001351"
                                 z3="-0.042877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.937971"
                                 y3="1.744376"
                                 z3="0.998675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.937963"
                                 y3="1.744381"
                                 z3="-0.998666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.868953"
                                 y3="-2.045384"
                                 z3="-1.052874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.868955"
                                 y3="-2.045387"
                                 z3="1.052869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.404479"
                                 y3="1.75333"
                                 z3="0.930596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.404471"
                                 y3="1.753343"
                                 z3="-0.93059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.338308"
                                 y3="-2.057831"
                                 z3="-1.133604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.33831"
                                 y3="-2.057831"
                                 z3="1.133596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.35838"
                                 y3="-0.877332"
                                 z3="-0.781963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.358389"
                                 y3="-0.877336"
                                 z3="0.781956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.544962"
                                 y3="1.739533"
                                 z3="-0.747232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.831532"
                                 y3="0.756317"
                                 z3="0.015913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.55759"
                                 y3="1.475933"
                                 z3="1.020489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.545027"
                                 y3="1.739516"
                                 z3="0.747257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.831552"
                                 y3="0.756297"
                                 z3="-0.015962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.557585"
                                 y3="1.47596"
                                 z3="-1.02047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C14H16N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
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                                 x3="-5.472861"
                                 y3="-1.043609"
                                 z3="0.471528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.654225"
                                 y3="1.835117"
                                 z3="-0.662629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.928925"
                                 y3="0.715805"
                                 z3="-0.097199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.745918"
                                 y3="1.378673"
                                 z3="1.06843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.654226"
                                 y3="1.835115"
                                 z3="0.662634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.928931"
                                 y3="0.715806"
                                 z3="0.09721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.745929"
                                 y3="1.378674"
                                 z3="-1.068425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H16N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N2/c1-15-13-7-3-11(4-8-13)12-5-9-14(16-2)10-6-12/h3-10,15-16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,5,7,6,8,11,13,12,14,3,4,9,10,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1;s2;s5s9;s6s10;s7s9;s8s10;s1;s2;s5;s6;s7;s8;s11;s12;s13;s14;s1;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 10.063273 0.000000 4.288064 5.775330 0.000000 5.775330 4.288064 1.487291 0.000000 3.749338 6.638259 1.421738 2.541532 0.000000 6.638260 3.749338 2.541532 1.421738 3.049225 0.000000 3.735273 6.630282 1.425615 2.542546 2.423474 3.790548 0.000000 6.630281 3.735273 2.542546 1.425615 3.790548 2.423474 3.046570 0.000000 1.397712 8.665816 2.890506 4.377795 2.460492 5.266555 2.463487 5.266346 0.000000 8.665816 1.397712 4.377795 2.890506 5.266555 2.460492 5.266346 2.463487 7.268300 0.000000 2.469693 8.028833 2.478751 3.843538 1.408841 4.437210 2.814749 4.981524 1.425735 6.647871 0.000000 8.028834 2.469693 3.843538 2.478751 4.437210 1.408841 4.981524 2.814749 6.647872 1.425735 5.835143 0.000000 2.448907 8.016711 2.473908 3.837884 2.806974 4.975047 1.404244 4.430137 1.427858 6.642065 2.443850 6.257404 0.000000 8.016711 2.448907 3.837884 2.473907 4.975047 2.806974 4.430137 1.404244 6.642065 1.427858 6.257404 2.443850 5.823590 0.000000 1.458558 10.960537 5.252490 6.710582 4.372335 7.380391 4.981960 7.707845 2.519091 9.569985 2.963817 8.785262 3.813964 9.059371 0.000000 10.960536 1.458558 6.710582 5.252490 7.380391 4.372335 7.707844 4.981960 9.569984 2.519091 8.785262 2.963816 9.059371 3.813964 11.741937 0.000000 4.624728 6.379607 2.178937 2.758144 1.096503 2.772766 3.423635 4.085983 3.442600 5.080843 2.158512 4.069380 3.902964 5.059689 5.003551 6.947117 0.000000 6.379607 4.624728 2.758144 2.178937 2.772766 1.096503 4.085983 3.423635 5.080843 3.442600 4.069380 2.158512 5.059689 3.902964 6.947118 5.003551 2.262877 0.000000 4.603380 6.366199 2.184060 2.760902 3.423918 4.086092 1.096315 2.770257 3.445760 5.081757 3.910528 5.066702 2.156295 4.063831 5.936161 7.553341 4.341457 4.594481 0.000000 6.366198 4.603380 2.760902 2.184060 4.086092 3.423918 2.770257 1.096315 5.081757 3.445760 5.066702 3.910528 4.063831 2.156295 7.553341 5.936161 4.594481 4.341457 2.259956 0.000000 2.728131 8.741611 3.458691 4.707616 2.166646 5.086691 3.909311 5.915584 2.191332 7.391456 1.094792 6.457374 3.444582 7.129470 2.636609 9.382270 2.467614 4.542949 5.005204 6.069358 0.000000 8.741611 2.728130 4.707616 3.458691 5.086691 2.166646 5.915584 3.909311 7.391456 2.191332 6.457374 1.094792 7.129470 3.444582 9.382270 2.636609 4.542949 2.467614 6.069357 5.005204 6.952185 0.000000 2.681286 8.735712 3.461608 4.710994 3.905079 5.916721 2.169264 5.089145 2.187574 7.395641 3.442260 7.138138 1.098198 6.456532 4.139324 9.848519 5.001146 6.068494 2.473804 4.546852 4.359962 8.047446 0.000000 8.735712 2.681286 4.710994 3.461608 5.916721 3.905079 5.089145 2.169264 7.395641 2.187574 7.138138 3.442260 6.456532 1.098198 9.848519 4.139324 6.068494 5.001146 4.546852 2.473804 8.047446 4.359962 6.962700 0.000000 1.017665 10.559562 4.835993 6.301692 4.535706 7.281953 4.007623 7.005037 2.076486 9.170225 3.369113 8.644749 2.609478 8.405169 2.140523 11.534345 5.489145 7.118103 4.694904 6.607620 3.735823 9.417076 2.401999 9.037391 0.000000 10.559562 1.017665 6.301692 4.835993 7.281953 4.535706 7.005037 4.007623 9.170225 2.076486 8.644750 3.369113 8.405169 2.609478 11.534346 2.140523 7.118104 5.489145 6.607619 4.694904 9.417077 3.735823 9.037391 2.401999 10.986267 0.000000 2.137183 10.902242 5.329970 6.730257 4.324863 7.215186 5.237887 7.861653 2.870430 9.527682 2.978986 8.615292 4.206596 9.162924 1.109785 11.572587 4.825788 6.641982 6.228498 7.847103 2.461361 9.108318 4.653844 10.029373 2.890753 11.549261 0.000000 2.099323 11.991909 6.244841 7.720250 5.445072 8.440189 5.824692 8.657899 3.407488 10.597109 4.040882 9.846270 4.545790 10.030008 1.102807 12.803076 6.104153 8.023144 6.701357 8.426309 3.733576 10.459189 4.641464 10.779189 2.314259 12.538871 1.788136 0.000000 2.139331 10.914053 5.342083 6.743760 4.334213 7.377032 5.250290 7.736004 2.877871 9.541721 2.986788 8.754598 4.216405 9.057192 1.110035 11.675113 4.821215 6.948145 6.251436 7.601766 2.455795 9.334935 4.667501 9.845599 2.883314 11.492813 1.792571 1.788181 0.000000 10.902237 2.137182 6.730252 5.329965 7.215181 4.324857 7.861648 5.237884 9.527677 2.870427 8.615287 2.978981 9.162919 4.206595 11.572581 1.109785 6.641976 4.825782 7.847099 6.228496 9.108313 2.461354 10.029368 4.653843 11.549256 2.890756 11.385842 12.655667 11.416492 0.000000 11.991909 2.099323 7.720249 6.244841 8.440188 5.445072 8.657900 5.824692 10.597109 3.407488 9.846269 4.040882 10.030008 4.545790 12.803076 1.102807 8.023143 6.104153 8.426310 6.701357 10.459188 3.733576 10.779189 4.641464 12.538871 2.314259 12.655672 13.859220 12.729275 1.788136 0.000000 10.914058 2.139331 6.743764 5.342087 7.377037 4.334218 7.736008 5.250293 9.541726 2.877873 8.754603 2.986793 9.057196 4.216406 11.675119 1.110035 6.948150 4.821220 7.601768 6.251438 9.334941 2.455800 9.845603 4.667502 11.492816 2.883310 11.416502 12.729282 11.688828 1.792571 1.788181 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2288512 0.1850187 0.1728798</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= 185 185 185 185 185 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8256 NPrTT= 42000 LenC2= 7126 LenP2D= 23452.</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= 192 RedAO= T EigKep= 4.41D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 185 185 185 185 185 MxSgAt= 32 MxSgA2= 32.</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">-651.432017027751</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.528071393702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096054365951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.665963475699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137892081997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.417643606923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.248319868776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.665905253015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.248261646092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.696711730457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030806477442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.696725654355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013923898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.696741930830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016276475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.696891221773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149290943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.696890993237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000228536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.696891562946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000569709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.696891644819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.696891661366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.696891662154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.696891662158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.696891662181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-651.696891662</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">6.487836804724e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.467713286704e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.190720861217e+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">Keep J ints in memory in canonical form, NReq=175378598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131510 IEndB=      131510 NGot=   402653184 MDV=   230869019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   230869019 LenY=   230831714</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">1.15592407e-07 3.29599544e-01 -7.83251993e-06</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000784345 0.017492938 -0.007502877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000781460 0.017493885 0.007502012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009847633 0.000726355 0.001027869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009846745 0.000725870 -0.001027745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002306235 0.005681671 -0.000695746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002305451 0.005680478 0.000696509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001464304 -0.006659753 -0.001321091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001463820 -0.006658884 0.001320689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017954386 -0.010230087 0.001952938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017955866 -0.010228552 -0.001953405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006414010 0.003857776 0.000739932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006415431 0.003856509 -0.000739448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001468231 0.000101565 0.000598472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001468757 0.000102428 -0.000598843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001601729 -0.007991032 0.009886687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001599534 -0.007991550 -0.009887056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002499684 0.002555468 0.001877360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002499683 0.002555880 -0.001877534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002528775 -0.002354058 -0.001946435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002528731 -0.002354059 0.001946382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002855272 0.004071246 0.002160905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002855261 0.004070723 -0.002160475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004885782 -0.005027728 -0.002751759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004885792 -0.005027827 0.002751821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000846034 -0.005263021 0.000629790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000846549 -0.005262735 -0.000629920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002537172 0.003504631 -0.004525024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000670870 -0.000675603 -0.000101615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001194071 0.000209695 -0.000540513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002536991 0.003504539 0.004525394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000670961 -0.000675710 0.000101903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001193770 0.000208943 0.000540821</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.017955866</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005382695</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">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">-651.709765245862</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.709831877084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066631221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.709837664119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005787035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.709837086228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000577891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.709837923207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000836979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.709837919539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.709837940402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.709837940868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.709837940959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.709837940963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-651.709837941</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.482556178099e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.448342454088e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.181429851066e+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">Keep J ints in memory in canonical form, NReq=175378598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131510 IEndB=      131510 NGot=   402653184 MDV=   230869019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   230869019 LenY=   230831714</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">
                  <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="192">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-14.004895 -14.004895 -9.933384 -9.933375 -9.925477 -9.925477 -9.887806 -9.887673 -9.886646 -9.886636 -9.886230 -9.886227 -9.885482 -9.885474 -9.884153 -9.884144 -0.844829 -0.844754 -0.761275 -0.741051 -0.683950 -0.661566 -0.658277 -0.648109 -0.620540 -0.596717 -0.552819 -0.532793 -0.526333 -0.503504 -0.473962 -0.466299 -0.446774 -0.425979 -0.421465 -0.387020 -0.386902 -0.385027 -0.379425 -0.378293 -0.361450 -0.360433 -0.354285 -0.347637 -0.343097 -0.329813 -0.320250 -0.310117 -0.292385 -0.291236 -0.273497 -0.262857 -0.231923 -0.208891 -0.206910 -0.169829 -0.138729 -0.025757 -0.022057 -0.015079 0.027888 0.061399 0.061651 0.093966 0.096597 0.103115 0.109369 0.109854 0.126798 0.129065 0.139289 0.147879 0.155061 0.157614 0.161445 0.180361 0.180640 0.181881 0.186317 0.190072 0.199017 0.212055 0.221262 0.226489 0.230231 0.237585 0.240163 0.242166 0.244875 0.279193 0.289881 0.290493 0.305376 0.310735 0.313615 0.322135 0.326758 0.329733 0.332212 0.342165 0.355039 0.355418 0.359465 0.374091 0.375323 0.381531 0.395311 0.397756 0.408219 0.409412 0.414855 0.418394 0.428348 0.440400 0.440816 0.444526 0.449928 0.450890 0.470975 0.481236 0.487525 0.500407 0.511850 0.518903 0.525136 0.543320 0.550602 0.575513 0.579039 0.611678 0.618404 0.631205 0.636788 0.661158 0.666552 0.673132 0.681176 0.721469 0.724668 0.752980 0.796777 0.815707 0.833138 0.845225 0.850456 0.890915 0.892774 0.923156 0.954945 0.970042 0.971243 0.986647 0.993649 1.035767 1.038274 1.047700 1.053681 1.057771 1.072468 1.075343 1.084978 1.126640 1.143953 1.158568 1.160525 1.197517 1.217917 1.223386 1.286408 1.313851 1.372039 1.376200 1.481722 1.481875 1.494671 1.519180 22.283089 22.454204 22.545419 22.545750 22.568956 22.594125 22.599460 22.624173 22.649778 22.739486 22.741100 22.747938 22.794038 22.821922 31.533623 31.537786</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="192">22.047017 22.047097 15.956822 15.957816 15.958574 15.958628 15.955552 15.952777 15.954014 15.955154 15.954804 15.955247 15.954135 15.955154 15.954247 15.955232 1.842429 1.843619 1.510447 1.538627 1.607504 1.562067 1.566311 1.632426 1.521305 1.627112 1.412060 1.530013 1.465386 1.510629 1.165926 1.285000 1.282532 1.434317 1.504399 1.007932 1.008902 1.204997 1.282976 1.442857 1.273915 1.183325 1.374611 1.223498 1.193368 1.452951 1.016897 1.022804 1.439651 1.480789 1.365039 1.253825 1.309900 1.120333 1.134946 1.493882 1.526031 1.450971 1.420759 1.395264 1.624169 1.223688 1.226196 1.221742 1.226324 1.154860 1.660104 1.074749 1.211079 1.163520 1.385889 1.381656 1.354319 1.133676 1.283835 1.074595 1.083564 1.180544 1.475593 1.344939 1.444012 1.234746 1.434090 1.219067 1.325397 0.992914 1.148021 1.215887 1.139841 1.689640 1.916967 1.408591 2.308205 1.501078 1.701953 1.327094 1.685316 2.109052 1.781796 1.369703 1.445375 1.403931 1.427491 1.496241 1.448772 1.455750 1.550608 1.947846 1.803952 1.719510 1.826462 1.965710 2.153062 2.191665 2.107615 1.534514 2.041040 1.892459 1.764186 2.605017 2.023265 1.861180 1.580405 2.275915 1.910874 1.676927 2.376716 2.103769 2.234405 2.288219 2.065939 2.203956 3.161302 2.879002 3.439487 1.785008 2.235167 2.390158 2.427540 2.006174 2.264572 2.331770 2.402726 2.925129 2.807897 2.975413 2.988191 2.854205 2.851140 2.903595 2.846951 2.884636 2.903326 2.813342 2.807815 2.786520 2.503065 2.820978 3.048511 2.750319 2.739966 2.740996 2.690757 2.751532 2.730894 2.582454 2.514111 3.120345 2.666489 2.676189 2.741687 2.711060 2.981565 2.973799 3.859966 3.830185 57.412648 57.407618 57.391900 57.391582 57.412765 57.409303 57.406626 57.399504 57.398186 57.397580 57.398875 57.398875 57.384721 57.377707 80.070753 80.070435</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.482556178099D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1792S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T14:16:56.000+01:00</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.388571 -0.388576 0.329537 0.329536 -0.427294 -0.427292 -0.403941 -0.403941 0.417972 0.417973 -0.350313 -0.350313 -0.417111 -0.417110 -0.655489 -0.655486 0.244644 0.244644 0.246038 0.246038 0.229993 0.229990 0.222706 0.222706 0.271653 0.271653 0.222520 0.225182 0.232476 0.222520 0.225183 0.232475</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="52">-9.92548 -9.88781 -9.88767 -9.88665 -9.88664 -9.88623 -9.88623 -9.88548 -9.88547 -9.88415 -9.88414 -0.84483 -0.84475 -0.76128 -0.74105 -0.68395 -0.66157 -0.65828 -0.64811 -0.62054 -0.59672 -0.55282 -0.53279 -0.52633 -0.50350 -0.47396 -0.46630 -0.44677 -0.42598 -0.42146 -0.38702 -0.38690 -0.38503 -0.37942 -0.37829 -0.36145 -0.36043 -0.35428 -0.34764 -0.34310 -0.32981 -0.32025 -0.31012 -0.29238 -0.29124 -0.27350 -0.26286 -0.23192 -0.20889 -0.20691 -0.16983 -0.13873</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.02576 -0.02206 -0.01508 0.02789 0.06140 0.06165 0.09397 0.09660 0.10311 0.10937 0.10985 0.12680 0.12906 0.13929 0.14788 0.15506 0.15761 0.16145 0.18036 0.18064 0.18188 0.18632 0.19007 0.19902 0.21206 0.22126 0.22649 0.23023 0.23758 0.24016 0.24217 0.24488 0.27919 0.28988 0.29049 0.30538 0.31074 0.31362 0.32214 0.32676 0.32973 0.33221 0.34217 0.35504 0.35542 0.35946 0.37409 0.37532 0.38153 0.39531 0.39776 0.40822 0.40941 0.41485 0.41839 0.42835 0.44040 0.44082 0.44453 0.44993 0.45089 0.47097 0.48124 0.48752 0.50041 0.51185 0.51890 0.52514 0.54332 0.55060 0.57551 0.57904 0.61168 0.61840 0.63121 0.63679 0.66116 0.66655 0.67313 0.68118 0.72147 0.72467 0.75298 0.79678 0.81571 0.83314 0.84523 0.85046 0.89091 0.89277 0.92316 0.95495 0.97004 0.97124 0.98665 0.99365 1.03577 1.03827 1.04770 1.05368 1.05777 1.07247 1.07534 1.08498 1.12664 1.14395 1.15857 1.16052 1.19752 1.21792 1.22339 1.28641 1.31385 1.37204 1.37620 1.48172 1.48187 1.49467 1.51918 22.28309 22.45420 22.54542 22.54575 22.56896 22.59413 22.59946 22.62417 22.64978 22.73949 22.74110 22.74794 22.79404 22.82192 31.53362 31.53779</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="192">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="192">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="192">-14.00490 -14.00489 -9.93338 -9.93338 -9.92548 -9.92548 -9.88781 -9.88767 -9.88665 -9.88664 -9.88623 -9.88623 -9.88548 -9.88547 -9.88415 -9.88414 -0.84483 -0.84475 -0.76128 -0.74105 -0.68395 -0.66157 -0.65828 -0.64811 -0.62054 -0.59672 -0.55282 -0.53279 -0.52633 -0.50350 -0.47396 -0.46630 -0.44677 -0.42598 -0.42146 -0.38702 -0.38690 -0.38503 -0.37942 -0.37829 -0.36145 -0.36043 -0.35428 -0.34764 -0.34310 -0.32981 -0.32025 -0.31012 -0.29238 -0.29124 -0.27350 -0.26286 -0.23192 -0.20889 -0.20691 -0.16983 -0.13873 -0.02576 -0.02206 -0.01508 0.02789 0.06140 0.06165 0.09397 0.09660 0.10311 0.10937 0.10985 0.12680 0.12906 0.13929 0.14788 0.15506 0.15761 0.16145 0.18036 0.18064 0.18188 0.18632 0.19007 0.19902 0.21206 0.22126 0.22649 0.23023 0.23758 0.24016 0.24217 0.24488 0.27919 0.28988 0.29049 0.30538 0.31074 0.31362 0.32214 0.32676 0.32973 0.33221 0.34217 0.35504 0.35542 0.35946 0.37409 0.37532 0.38153 0.39531 0.39776 0.40822 0.40941 0.41485 0.41839 0.42835 0.44040 0.44082 0.44453 0.44993 0.45089 0.47097 0.48124 0.48752 0.50041 0.51185 0.51890 0.52514 0.54332 0.55060 0.57551 0.57904 0.61168 0.61840 0.63121 0.63679 0.66116 0.66655 0.67313 0.68118 0.72147 0.72467 0.75298 0.79678 0.81571 0.83314 0.84523 0.85046 0.89091 0.89277 0.92316 0.95495 0.97004 0.97124 0.98665 0.99365 1.03577 1.03827 1.04770 1.05368 1.05777 1.07247 1.07534 1.08498 1.12664 1.14395 1.15857 1.16052 1.19752 1.21792 1.22339 1.28641 1.31385 1.37204 1.37620 1.48172 1.48187 1.49467 1.51918 22.28309 22.45420 22.54542 22.54575 22.56896 22.59413 22.59946 22.62417 22.64978 22.73949 22.74110 22.74794 22.79404 22.82192 31.53362 31.53779</array>
                        <matrix cols="192"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="192">0.41954 0.41919 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08053 -0.08071 0.02104 0.02472 -0.01363 0.00649 0.00563 0.00088 0.02927 0.03482 -0.00758 -0.02114 -0.00504 -0.01198 -0.00241 -0.00233 -0.01374 -0.01217 -0.00263 0.00022 -0.00016 -0.00575 0.00097 -0.00194 -0.00661 -0.00013 -0.00171 0.00429 -0.00063 -0.00875 -0.00006 0.00025 0.00663 0.00585 0.00072 -0.00012 0.00023 -0.00061 -0.00020 0.00024 0.00016 -0.00054 0.00065 0.00118 -0.00100 0.04655 0.04765 0.01517 0.01165 -0.00991 0.00487 -0.01336 -0.01890 0.01820 -0.00740 -0.00350 0.00026 0.00319 -0.00303 0.00096 -0.00032 -0.01074 -0.01851 0.00898 0.00625 0.00370 -0.02241 -0.01594 0.00630 -0.00017 -0.00002 0.00054 -0.00003 -0.02406 0.03055 0.00563 -0.00686 -0.00060 0.00092 0.00284 -0.02158 -0.02081 0.01099 0.00001 0.00078 -0.00279 -0.00045 -0.00873 0.00761 0.01394 -0.00851 -0.00110 -0.00974 0.00160 0.00498 0.01607 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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</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">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  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="192">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="192">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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">1.15903 0.83133 0.80819 0.72183 0.94311 0.97085 1.21745 0.12873 0.15311 0.48336 1.15903 0.83133 0.80819 0.72183 0.94311 0.97085 1.21745 0.12873 0.15311 0.48336 1.17432 0.81391 0.74917 0.44622 0.90237 0.90412 0.80654 -0.11734 -0.22026 0.18037 1.17432 0.81391 0.74917 0.44622 0.90237 0.90412 0.80654 -0.11734 -0.22026 0.18038 1.17438 0.81397 0.74861 0.57257 0.92094 0.91615 0.77298 0.08898 0.15953 0.23883 1.17438 0.81397 0.74861 0.57257 0.92094 0.91615 0.77298 0.08898 0.15953 0.23883 1.17439 0.81401 0.75033 0.55442 0.92097 0.91618 0.77369 0.08011 0.16637 0.23568 1.17439 0.81401 0.75033 0.55442 0.92097 0.91618 0.77369 0.08011 0.16637 0.23568 1.17442 0.81410 0.76707 0.31667 0.82820 0.93818 0.79735 -0.07451 -0.17565 0.16156 1.17442 0.81410 0.76707 0.31667 0.82820 0.93818 0.79735 -0.07451 -0.17565 0.16156 1.17431 0.81410 0.74286 0.54006 0.91886 0.90204 0.81549 0.07328 0.12891 0.27772 1.17431 0.81410 0.74286 0.54006 0.91886 0.90204 0.81549 0.07328 0.12891 0.27772 1.17432 0.81412 0.74259 0.54313 0.91958 0.89577 0.81717 0.14962 0.11104 0.26810 1.17432 0.81412 0.74259 0.54313 0.91958 0.89577 0.81717 0.14962 0.11104 0.26810 1.17425 0.81445 0.73215 0.69325 0.88960 0.85111 0.94573 0.18395 0.13636 0.21581 1.17425 0.81445 0.73215 0.69325 0.88960 0.85111 0.94573 0.18395 0.13636 0.21581 0.51784 0.25572 0.51784 0.25572 0.51783 0.25503 0.51783 0.25503 0.51756 0.25354 0.51756 0.25354 0.51608 0.27631 0.51608 0.27631 0.49937 0.20831 0.49937 0.20831 0.51083 0.26069 0.51278 0.26907 0.51085 0.26157 0.51083 0.26069 0.51278 0.26907 0.51085 0.26157</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.417001 -0.417001 0.360577 0.360577 -0.406937 -0.406937 -0.386133 -0.386133 0.452600 0.452600 -0.387622 -0.387622 -0.435439 -0.435439 -0.636665 -0.636665 0.226438 0.226438 0.227137 0.227137 0.228899 0.228899 0.207611 0.207611 0.292322 0.292322 0.228476 0.218151 0.227584 0.228476 0.218151 0.227584</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">-7.43601996e-08 -7.67089782e-02 -4.44976266e-06</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">0.0000 -0.1950 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.1950</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.7462 -84.8825 -102.8949</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0000 -2.5700 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">30.0950 -6.0413 -24.0537 0.0000 -2.5700 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0004 -14.4473 0.0000 0.0001 -13.9886 -0.0003 0.0005 -2.4076 0.0000 17.1126</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5246.9432 -667.9273 -179.1127 0.0006 -27.6993 -0.0002 -0.0006 100.3049 -0.0007 -1191.0885 -1332.2712 -149.7850 0.0007 10.9240 -0.0003</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">-651.7098379</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.93E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.665E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">22.3748927,-4.4915753,-17.8833174,0.0000186,-1.9107434,0.0000482</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H16N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0. -0.076709 -0.0000044</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="5.02635763"
                        y3="-0.16149839"
                        z3="-0.23035433">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000037882 -0.000093454 0.000079478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000037864 -0.000093478 -0.000079518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000094717 0.000012305 -0.000005809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000094717 0.000012321 0.000005811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000026645 -0.000042416 -0.000021441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000026631 -0.000042421 0.000021433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000053926 0.000027746 0.000025529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000053931 0.000027740 -0.000025532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000048448 0.000096578 -0.000064817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000048438 0.000096576 0.000064830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000143 0.000003180 0.000000726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000143 0.000003189 -0.000000730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000048048 -0.000047986 -0.000018015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000048055 -0.000047994 0.000018011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000050259 -0.000023969 -0.000031442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000050244 -0.000023964 0.000031447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000035760 -0.000006115 0.000006947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000035760 -0.000006116 -0.000006947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000020901 -0.000000525 0.000002680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000020899 -0.000000524 -0.000002679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004549 -0.000017953 0.000012413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004556 -0.000017953 -0.000012408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009054 0.000016779 0.000015776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000009052 0.000016781 -0.000015777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000012743 0.000049787 -0.000004596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000012744 0.000049799 0.000004626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005641 -0.000002371 0.000009408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003399 0.000018809 -0.000017987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000010024 0.000009603 0.000006274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005651 -0.000002358 -0.000009401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003400 0.000018808 0.000017970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000010016 0.000009597 -0.000006261</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-5.02636372"
                        y3="-0.16149982"
                        z3="0.23035465"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.74296432"
                        y3="-0.13721292"
                        z3="-0.03174936"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.74297055"
                        y3="-0.13721322"
                        z3="0.031748"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.50401968"
                        y3="1.03022352"
                        z3="0.24971906"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.50402608"
                        y3="1.03022469"
                        z3="-0.24971388"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.47513301"
                        y3="-1.30983858"
                        z3="-0.37996598"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.47513907"
                        y3="-1.30984095"
                        z3="0.379958"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.63063101"
                        y3="-0.13760277"
                        z3="-0.15982532"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.63063719"
                        y3="-0.13760408"
                        z3="0.15982437"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.91147135"
                        y3="1.04315307"
                        z3="0.18851982"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.91147774"
                        y3="1.04315368"
                        z3="-0.1885146"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.87795871"
                        y3="-1.31756164"
                        z3="-0.44259507"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.87796476"
                        y3="-1.31756448"
                        z3="0.44258734"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.87087162"
                        y3="0.99813128"
                        z3="0.03317455"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.87087771"
                        y3="0.99813095"
                        z3="-0.03316929"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.98593441"
                        y3="1.94710778"
                        z3="0.55505491"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.98594097"
                        y3="1.94711066"
                        z3="-0.55504487"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.93255052"
                        y3="-2.22682591"
                        z3="-0.63812463"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.93255646"
                        y3="-2.22682971"
                        z3="0.63811132"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.45003267"
                        y3="1.96656079"
                        z3="0.42482494"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.45003924"
                        y3="1.96656245"
                        z3="-0.42481524"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.40475737"
                        y3="-2.23846985"
                        z3="-0.72623294"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.40476325"
                        y3="-2.23847425"
                        z3="0.72622042"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.47285463"
                        y3="-1.04360483"
                        z3="-0.47153914"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.47286101"
                        y3="-1.0436093"
                        z3="0.47152783"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.65422506"
                        y3="1.83511716"
                        z3="-0.66262896"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.92892531"
                        y3="0.71580536"
                        z3="-0.097199"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.74591779"
                        y3="1.37867324"
                        z3="1.06842954"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.65422612"
                        y3="1.83511536"
                        z3="0.66263421"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.92893103"
                        y3="0.71580633"
                        z3="0.09721015"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.74592915"
                        y3="1.37867437"
                        z3="-1.0684245"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.16319999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16N2/c1-15-13-7-3-11(4-8-13)12-5-9-14(16-2)10-6-12/h3-10,15-16H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,5,7,6,8,11,13,12,14,3,4,9,10,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1;s2;s5s9;s6s10;s7s9;s8s10;s1;s2;s5;s6;s7;s8;s11;s12;s13;s14;s1;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257981</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H16N2)]</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>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="5.02636"
                        y3="-0.1615"
                        z3="-0.23035"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-5.02636"
                        y3="-0.1615"
                        z3="0.23036"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.74296"
                        y3="-0.13721"
                        z3="-0.03175"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.74297"
                        y3="-0.13721"
                        z3="0.03175"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.50402"
                        y3="1.03022"
                        z3="0.24972"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.50403"
                        y3="1.03022"
                        z3="-0.24971"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.47513"
                        y3="-1.30984"
                        z3="-0.37997"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.47514"
                        y3="-1.30984"
                        z3="0.37996"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.63063"
                        y3="-0.1376"
                        z3="-0.15983"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.63064"
                        y3="-0.1376"
                        z3="0.15982"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.91147"
                        y3="1.04315"
                        z3="0.18852"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.91148"
                        y3="1.04315"
                        z3="-0.18852"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.87796"
                        y3="-1.31756"
                        z3="-0.4426"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.87797"
                        y3="-1.31756"
                        z3="0.44259"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.87087"
                        y3="0.99813"
                        z3="0.03318"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.87088"
                        y3="0.99813"
                        z3="-0.03317"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.98593"
                        y3="1.94711"
                        z3="0.55506"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.98594"
                        y3="1.94711"
                        z3="-0.55505"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.93255"
                        y3="-2.22683"
                        z3="-0.63813"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.93256"
                        y3="-2.22683"
                        z3="0.63811"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.45003"
                        y3="1.96656"
                        z3="0.42483"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.45004"
                        y3="1.96656"
                        z3="-0.42482"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.40476"
                        y3="-2.23847"
                        z3="-0.72623"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.40476"
                        y3="-2.23847"
                        z3="0.72622"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.47286"
                        y3="-1.04361"
                        z3="-0.47154"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.47286"
                        y3="-1.04361"
                        z3="0.47153"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.65423"
                        y3="1.83512"
                        z3="-0.66263"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.92893"
                        y3="0.71581"
                        z3="-0.0972"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.74592"
                        y3="1.37867"
                        z3="1.06843"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.65423"
                        y3="1.83512"
                        z3="0.66263"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.92893"
                        y3="0.71581"
                        z3="0.09721"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.74593"
                        y3="1.37867"
                        z3="-1.06842"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <formula concise="C14H16N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.16319999999996</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/C14H16N2/c1-15-13-7-3-11(4-8-13)12-5-9-14(16-2)10-6-12/h3-10,15-16H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,5,7,6,8,11,13,12,14,3,4,9,10,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1;s2;s5s9;s6s10;s7s9;s8s10;s1;s2;s5;s6;s7;s8;s11;s12;s13;s14;s1;s2;s15;s15;s15;s16;s16;s16;/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-15316.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=000257981-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">000257981</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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="32">2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.000096 0.000038 0.012968 0.004855</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">-1.181163e-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">966.9471039282</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="5.026358"
                                 y3="-0.161498"
                                 z3="-0.230354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.026364"
                                 y3="-0.1615"
                                 z3="0.230355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.742964"
                                 y3="-0.137213"
                                 z3="-0.031749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.742971"
                                 y3="-0.137213"
                                 z3="0.031748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.50402"
                                 y3="1.030224"
                                 z3="0.249719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.504026"
                                 y3="1.030225"
                                 z3="-0.249714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.475133"
                                 y3="-1.309839"
                                 z3="-0.379966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.475139"
                                 y3="-1.309841"
                                 z3="0.379958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.630631"
                                 y3="-0.137603"
                                 z3="-0.159825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.630637"
                                 y3="-0.137604"
                                 z3="0.159824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.911471"
                                 y3="1.043153"
                                 z3="0.18852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.911478"
                                 y3="1.043154"
                                 z3="-0.188515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.877959"
                                 y3="-1.317562"
                                 z3="-0.442595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.877965"
                                 y3="-1.317564"
                                 z3="0.442587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.870872"
                                 y3="0.998131"
                                 z3="0.033175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.870878"
                                 y3="0.998131"
                                 z3="-0.033169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.985934"
                                 y3="1.947108"
                                 z3="0.555055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.985941"
                                 y3="1.947111"
                                 z3="-0.555045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.932551"
                                 y3="-2.226826"
                                 z3="-0.638125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.932556"
                                 y3="-2.22683"
                                 z3="0.638111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.450033"
                                 y3="1.966561"
                                 z3="0.424825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.450039"
                                 y3="1.966562"
                                 z3="-0.424815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.404757"
                                 y3="-2.23847"
                                 z3="-0.726233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.404763"
                                 y3="-2.238474"
                                 z3="0.72622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.472855"
                                 y3="-1.043605"
                                 z3="-0.471539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.472861"
                                 y3="-1.043609"
                                 z3="0.471528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.654225"
                                 y3="1.835117"
                                 z3="-0.662629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.928925"
                                 y3="0.715805"
                                 z3="-0.097199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.745918"
                                 y3="1.378673"
                                 z3="1.06843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.654226"
                                 y3="1.835115"
                                 z3="0.662634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.928931"
                                 y3="0.715806"
                                 z3="0.09721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.745929"
                                 y3="1.378674"
                                 z3="-1.068425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H16N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N2/c1-15-13-7-3-11(4-8-13)12-5-9-14(16-2)10-6-12/h3-10,15-16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,5,7,6,8,11,13,12,14,3,4,9,10,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1;s2;s5s9;s6s10;s7s9;s8s10;s1;s2;s5;s6;s7;s8;s11;s12;s13;s14;s1;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 10.063273 0.000000 4.288065 5.775330 0.000000 5.775331 4.288064 1.487291 0.000000 3.749338 6.638260 1.421738 2.541533 0.000000 6.638260 3.749339 2.541532 1.421737 3.049225 0.000000 3.735274 6.630282 1.425615 2.542547 2.423475 3.790548 0.000000 6.630282 3.735273 2.542546 1.425614 3.790548 2.423475 3.046570 0.000000 1.397712 8.665816 2.890506 4.377796 2.460492 5.266555 2.463488 5.266345 0.000000 8.665816 1.397712 4.377795 2.890505 5.266555 2.460492 5.266346 2.463487 7.268300 0.000000 2.469694 8.028833 2.478751 3.843538 1.408840 4.437210 2.814749 4.981524 1.425735 6.647871 0.000000 8.028834 2.469694 3.843538 2.478751 4.437211 1.408841 4.981524 2.814750 6.647872 1.425735 5.835143 0.000000 2.448908 8.016711 2.473908 3.837885 2.806975 4.975048 1.404245 4.430137 1.427858 6.642065 2.443850 6.257405 0.000000 8.016711 2.448907 3.837884 2.473907 4.975048 2.806974 4.430137 1.404245 6.642065 1.427857 6.257404 2.443850 5.823591 0.000000 1.458558 10.960537 5.252491 6.710583 4.372335 7.380391 4.981961 7.707845 2.519091 9.569985 2.963817 8.785263 3.813964 9.059371 0.000000 10.960537 1.458558 6.710582 5.252490 7.380391 4.372336 7.707845 4.981960 9.569985 2.519091 8.785262 2.963816 9.059372 3.813963 11.741937 0.000000 4.624728 6.379607 2.178937 2.758144 1.096503 2.772765 3.423636 4.085983 3.442600 5.080842 2.158512 4.069379 3.902965 5.059689 5.003552 6.947117 0.000000 6.379608 4.624728 2.758144 2.178937 2.772766 1.096503 4.085984 3.423636 5.080843 3.442599 4.069379 2.158512 5.059690 3.902964 6.947118 5.003551 2.262877 0.000000 4.603381 6.366200 2.184060 2.760903 3.423919 4.086092 1.096315 2.770257 3.445760 5.081757 3.910528 5.066703 2.156294 4.063832 5.936161 7.553341 4.341458 4.594482 0.000000 6.366199 4.603381 2.760902 2.184060 4.086092 3.423919 2.770256 1.096316 5.081756 3.445760 5.066702 3.910529 4.063830 2.156296 7.553341 5.936162 4.594482 4.341458 2.259956 0.000000 2.728130 8.741611 3.458692 4.707617 2.166646 5.086691 3.909311 5.915585 2.191332 7.391456 1.094793 6.457375 3.444583 7.129471 2.636609 9.382270 2.467615 4.542949 5.005205 6.069358 0.000000 8.741611 2.728131 4.707616 3.458690 5.086691 2.166646 5.915584 3.909310 7.391456 2.191331 6.457374 1.094791 7.129470 3.444581 9.382270 2.636609 4.542948 2.467614 6.069357 5.005204 6.952185 0.000000 2.681287 8.735712 3.461608 4.710994 3.905079 5.916721 2.169264 5.089145 2.187574 7.395641 3.442260 7.138139 1.098198 6.456532 4.139325 9.848519 5.001147 6.068494 2.473803 4.546851 4.359962 8.047445 0.000000 8.735712 2.681286 4.710993 3.461607 5.916721 3.905079 5.089145 2.169264 7.395641 2.187574 7.138138 3.442260 6.456532 1.098198 9.848519 4.139324 6.068494 5.001146 4.546852 2.473804 8.047446 4.359961 6.962699 0.000000 1.017665 10.559563 4.835993 6.301693 4.535706 7.281953 4.007624 7.005037 2.076486 9.170225 3.369113 8.644750 2.609478 8.405170 2.140523 11.534346 5.489146 7.118104 4.694904 6.607619 3.735823 9.417076 2.401999 9.037391 0.000000 10.559562 1.017664 6.301692 4.835992 7.281954 4.535706 7.005037 4.007623 9.170225 2.076486 8.644749 3.369113 8.405169 2.609478 11.534346 2.140523 7.118104 5.489145 6.607619 4.694905 9.417077 3.735822 9.037390 2.401999 10.986268 0.000000 2.137183 10.902242 5.329970 6.730257 4.324862 7.215186 5.237887 7.861652 2.870430 9.527682 2.978987 8.615292 4.206596 9.162923 1.109786 11.572587 4.825789 6.641982 6.228498 7.847103 2.461361 9.108318 4.653844 10.029372 2.890753 11.549261 0.000000 2.099322 11.991909 6.244841 7.720250 5.445072 8.440189 5.824692 8.657899 3.407487 10.597109 4.040882 9.846270 4.545790 10.030007 1.102806 12.803076 6.104153 8.023144 6.701357 8.426308 3.733576 10.459188 4.641464 10.779188 2.314259 12.538871 1.788136 0.000000 2.139330 10.914053 5.342083 6.743760 4.334213 7.377032 5.250291 7.736004 2.877871 9.541721 2.986788 8.754598 4.216405 9.057192 1.110035 11.675114 4.821216 6.948145 6.251436 7.601766 2.455795 9.334935 4.667502 9.845599 2.883314 11.492813 1.792572 1.788181 0.000000 10.902237 2.137182 6.730252 5.329964 7.215181 4.324857 7.861648 5.237883 9.527677 2.870427 8.615286 2.978980 9.162919 4.206594 11.572582 1.109785 6.641976 4.825782 7.847099 6.228496 9.108313 2.461354 10.029368 4.653843 11.549256 2.890755 11.385841 12.655666 11.416492 0.000000 11.991910 2.099322 7.720249 6.244840 8.440188 5.445072 8.657900 5.824692 10.597109 3.407488 9.846269 4.040882 10.030008 4.545790 12.803076 1.102807 8.023142 6.104153 8.426310 6.701358 10.459188 3.733576 10.779189 4.641464 12.538871 2.314259 12.655672 13.859220 12.729276 1.788136 0.000000 10.914058 2.139331 6.743763 5.342086 7.377037 4.334218 7.736008 5.250293 9.541726 2.877873 8.754602 2.986792 9.057196 4.216405 11.675119 1.110036 6.948150 4.821220 7.601768 6.251439 9.334941 2.455801 9.845602 4.667501 11.492816 2.883310 11.416502 12.729281 11.688828 1.792572 1.788181 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H16N2</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="5.030412"
                                 y3="0.200439"
                                 z3="0.111008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.030412"
                                 y3="0.20044"
                                 z3="-0.11101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.743511"
                                 y3="0.176154"
                                 z3="0.014108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.743512"
                                 y3="0.176153"
                                 z3="-0.014108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.497674"
                                 y3="-0.991284"
                                 z3="-0.285338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.497673"
                                 y3="-0.991284"
                                 z3="0.285338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.483738"
                                 y3="1.348781"
                                 z3="0.344849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.483737"
                                 y3="1.34878"
                                 z3="-0.344848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.633404"
                                 y3="0.176544"
                                 z3="0.073621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.633404"
                                 y3="0.176544"
                                 z3="-0.073621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.906181"
                                 y3="-1.004213"
                                 z3="-0.257556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.906181"
                                 y3="-1.004213"
                                 z3="0.257557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.887655"
                                 y3="1.356504"
                                 z3="0.37417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.887655"
                                 y3="1.356503"
                                 z3="-0.374169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.868435"
                                 y3="-0.959191"
                                 z3="-0.172485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.868434"
                                 y3="-0.959191"
                                 z3="0.172484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.972488"
                                 y3="-1.908169"
                                 z3="-0.578291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.972488"
                                 y3="-1.908169"
                                 z3="0.578291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.947435"
                                 y3="2.265768"
                                 z3="0.615808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.947433"
                                 y3="2.265769"
                                 z3="-0.615807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.438983"
                                 y3="-1.927622"
                                 z3="-0.506573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.438983"
                                 y3="-1.92762"
                                 z3="0.506574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.421035"
                                 y3="2.277413"
                                 z3="0.645224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.421035"
                                 y3="2.277412"
                                 z3="-0.645224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.482507"
                                 y3="1.082547"
                                 z3="0.341527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.482507"
                                 y3="1.082548"
                                 z3="-0.341522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.668361"
                                 y3="-1.796175"
                                 z3="0.528267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.929283"
                                 y3="-0.676864"
                                 z3="-0.067257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.718948"
                                 y3="-1.339735"
                                 z3="-1.204482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.668355"
                                 y3="-1.796177"
                                 z3="-0.528262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.929283"
                                 y3="-0.676866"
                                 z3="0.06725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.718953"
                                 y3="-1.339731"
                                 z3="1.204484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H16N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N2/c1-15-13-7-3-11(4-8-13)12-5-9-14(16-2)10-6-12/h3-10,15-16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,5,7,6,8,11,13,12,14,3,4,9,10,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1;s2;s5s9;s6s10;s7s9;s8s10;s1;s2;s5;s6;s7;s8;s11;s12;s13;s14;s1;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2288509 0.1850187 0.1728798</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= 8256 NPrTT= 42000 LenC2= 7126 LenP2D= 23452.</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= 192 RedAO= T EigKep= 4.41D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 185 185 185 185 185 MxSgAt= 32 MxSgA2= 32.</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">-651.450882323557</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.542377317526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091494993970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.676395331635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134018014108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.397103324234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.279292007400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.674669399902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.277566075668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.709782121807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035112721905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.709804007458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021885650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.709817976294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013968836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.709832964653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014988359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.709832211940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000752713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.709833192343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000980403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.709833197777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.709833213421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.709833214736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.709833214767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.709833214758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-651.709833215</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">6.482556509944e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.448342447436e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.181429859299e+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">Keep J ints in memory in canonical form, NReq=175378918.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131830 IEndB=      131830 NGot=   402653184 MDV=   230868699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   230868699 LenY=   230831394</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 402652668 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="9">Keep J ints in memory in canonical form, NReq=175256590.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 7.77D-15 1.01D-09 XBig12= 9.45D+02 2.18D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 7.77D-15 1.01D-09 XBig12= 1.65D+02 2.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 7.77D-15 1.01D-09 XBig12= 6.65D-01 1.28D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 7.77D-15 1.01D-09 XBig12= 6.29D-04 3.70D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 7.77D-15 1.01D-09 XBig12= 6.38D-08 2.43D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 7.77D-15 1.01D-09 XBig12= 5.67D-12 3.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.77D-15 1.01D-09 XBig12= 1.13D-15 3.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 454 with 99 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 192.73 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">342.481 0.000 153.045 1.512 0.000 82.665</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">596.489 0.000 324.687 7.191 0.000 130.664</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">PT1535.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T14:23:27.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-14.00489 -14.00489 -9.93338 -9.93337 -9.92548 -9.92548 -9.88781 -9.88767 -9.88665 -9.88664 -9.88623 -9.88623 -9.88548 -9.88547 -9.88415 -9.88414 -0.84483 -0.84475 -0.76127 -0.74105 -0.68395 -0.66157 -0.65828 -0.64811 -0.62054 -0.59672 -0.55282 -0.53279 -0.52633 -0.50350 -0.47396 -0.46630 -0.44677 -0.42598 -0.42146 -0.38702 -0.38690 -0.38503 -0.37942 -0.37829 -0.36145 -0.36043 -0.35428 -0.34764 -0.34310 -0.32981 -0.32025 -0.31012 -0.29238 -0.29124 -0.27350 -0.26286 -0.23192 -0.20889 -0.20691 -0.16983 -0.13873</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.02576 -0.02206 -0.01508 0.02789 0.06140 0.06165 0.09397 0.09660 0.10312 0.10937 0.10986 0.12680 0.12907 0.13929 0.14788 0.15506 0.15761 0.16145 0.18036 0.18064 0.18188 0.18632 0.19007 0.19902 0.21206 0.22126 0.22649 0.23023 0.23759 0.24016 0.24217 0.24488 0.27919 0.28988 0.29049 0.30538 0.31073 0.31362 0.32214 0.32677 0.32974 0.33221 0.34217 0.35504 0.35542 0.35946 0.37410 0.37533 0.38154 0.39532 0.39776 0.40821 0.40943 0.41486 0.41840 0.42835 0.44041 0.44082 0.44454 0.44993 0.45090 0.47098 0.48124 0.48752 0.50041 0.51186 0.51891 0.52514 0.54333 0.55061 0.57552 0.57904 0.61167 0.61840 0.63121 0.63679 0.66116 0.66655 0.67314 0.68118 0.72147 0.72467 0.75299 0.79678 0.81571 0.83314 0.84523 0.85046 0.89092 0.89277 0.92315 0.95495 0.97004 0.97124 0.98665 0.99364 1.03576 1.03827 1.04770 1.05368 1.05777 1.07247 1.07534 1.08498 1.12664 1.14396 1.15857 1.16053 1.19752 1.21792 1.22338 1.28641 1.31385 1.37205 1.37621 1.48173 1.48188 1.49468 1.51919 22.28309 22.45420 22.54542 22.54575 22.56896 22.59413 22.59946 22.62417 22.64978 22.73949 22.74110 22.74794 22.79404 22.82192 31.53363 31.53779</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.417015 -0.417015 0.360576 0.360577 -0.406956 -0.406956 -0.386124 -0.386125 0.452631 0.452631 -0.387601 -0.387602 -0.435466 -0.435466 -0.636668 -0.636668 0.226447 0.226447 0.227137 0.227137 0.228893 0.228893 0.207616 0.207616 0.292320 0.292319 0.228477 0.218150 0.227584 0.228477 0.218150 0.227583</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.124696 -0.124696 0.360576 0.360577 -0.180508 -0.180509 -0.158988 -0.158988 0.452631 0.452631 -0.158708 -0.158708 -0.227849 -0.227850 0.037542 0.037542</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">1.14196098e-06 7.66989986e-02 4.36219326e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.42481076e+02 -1.80775682e-05 1.53045273e+02 1.51191551e+00 -1.19599547e-05 8.26651948e+01</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">-4.7085 -2.5025 0.0001 0.0007 0.0008 5.6046 39.9803 53.3403 70.6947</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">39.9740 53.3402 70.6920 96.4679 106.5465 138.1025 153.6064 181.2139 192.5456 213.4918 262.6973 273.3158 318.3310 321.8733 390.9787 394.5065 412.0704 414.6158 458.5670 486.5299 513.2026 543.8873 561.1947 631.0626 639.3137 664.8454 720.2769 738.5724 786.6433 803.3896 809.2391 812.8332 812.9626 829.7680 930.2839 937.8306 946.5729 947.0849 980.7899 997.9067 1020.8881 1073.6007 1076.7068 1113.7775 1115.5759 1124.8356 1124.8431 1166.6536 1167.8062 1193.5025 1207.6871 1290.2727 1293.1411 1303.0663 1307.7929 1319.9804 1352.7150 1367.3643 1417.1097 1428.8857 1446.7749 1449.5771 1463.3805 1463.3912 1463.5691 1474.9197 1501.7083 1503.7636 1517.2620 1545.1003 1569.1852 1580.8744 1634.3262 1638.9561 2936.2721 2936.9754 2996.0362 2996.0633 3088.4099 3088.4596 3104.0263 3105.4467 3122.8051 3127.4735 3135.7512 3140.0896 3154.5020 3155.9617 3593.4190 3593.7008</array>
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