<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000256053</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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="-1.72171"
                        y3="-0.43454"
                        z3="1.16543"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.48914"
                        y3="0.02537"
                        z3="0.85012"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.76597"
                        y3="0.68839"
                        z3="-0.85234"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.7332"
                        y3="-0.14287"
                        z3="-1.62483"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.12346"
                        y3="1.51826"
                        z3="0.26487"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.49326"
                        y3="-1.54229"
                        z3="-1.0477"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.67309"
                        y3="0.68252"
                        z3="1.4710"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.33997"
                        y3="-1.61153"
                        z3="0.48153"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.40148"
                        y3="-0.68832"
                        z3="0.21024"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.77393"
                        y3="-0.16203"
                        z3="0.07794"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.61786"
                        y3="-0.71951"
                        z3="-0.90078"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.26028"
                        y3="0.86783"
                        z3="0.90178"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.92399"
                        y3="-0.24931"
                        z3="-1.05022"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.56821"
                        y3="1.33202"
                        z3="0.74627"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.40309"
                        y3="0.77608"
                        z3="-0.22817"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.28169"
                        y3="1.37233"
                        z3="-1.5554"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.55665"
                        y3="0.03433"
                        z3="-0.4396"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.05742"
                        y3="-0.24594"
                        z3="-2.67931"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.76995"
                        y3="0.40759"
                        z3="-1.66578"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.25255"
                        y3="2.07639"
                        z3="-0.13823"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.83718"
                        y3="2.29005"
                        z3="0.61336"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.32929"
                        y3="-2.20949"
                        z3="-1.33933"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.59178"
                        y3="-1.96944"
                        z3="-1.53139"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.17693"
                        y3="1.34817"
                        z3="2.21675"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.55024"
                        y3="0.22697"
                        z3="1.98011"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.33804"
                        y3="-1.77018"
                        z3="0.94745"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.73256"
                        y3="-2.50535"
                        z3="0.7527"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.23202"
                        y3="-1.6658"
                        z3="-0.25577"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.25449"
                        y3="-1.51606"
                        z3="-1.54579"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.6091"
                        y3="1.30308"
                        z3="1.66104"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.57167"
                        y3="-0.6832"
                        z3="-1.8097"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.93821"
                        y3="2.12989"
                        z3="1.38777"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.42115"
                        y3="1.13907"
                        z3="-0.34631"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <formula concise="C13H18N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.15249999999997</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/C13H18N2/c1-2-7-11-15(10-6-1)14-12-13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,5,6,11,12,7,8,9,10,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.2/rA:33NN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s1s6;s2;s9;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s14;s15;/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-22327.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=000256053.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">000256053</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 7 8 9 4 5 16 17 6 18 19 7 20 21 8 22 23 24 25 26 27 10 28 11 12 13 29 14 30 15 31 15 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.3528 1.4988 1.4951 1.3084 1.5344 1.5329 1.1082 1.106 1.5327 1.108 1.1102 1.5349 1.1102 1.1075 1.5385 1.1087 1.1086 1.116 1.1118 1.1128 1.1142 1.4758 1.0961 1.4074 1.4057 1.3962 1.0875 1.3965 1.0908 1.3988 1.0884 1.3984 1.0886 1.0873</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">2 2 7 1 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 1 1 1 5 5 24 1 1 1 6 6 26 2 2 10 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">7 8 8 9 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 10 28 28 11 12 12 13 29 29 14 30 30 15 31 31 15 32 32 14 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">111.8689 122.533 114.6772 123.2785 112.2163 109.1589 110.4061 108.8649 110.3542 105.6067 114.2331 109.4254 109.5086 108.6164 109.316 105.3619 113.6356 109.6554 109.664 109.2002 108.7396 105.6327 115.5304 109.4141 108.3496 108.0301 109.5913 105.4584 115.5852 107.3729 106.785 109.3158 110.5744 106.8077 117.4169 106.9541 107.1439 109.464 109.411 105.8239 118.8367 126.0952 115.0678 118.6008 122.0384 119.3598 120.1303 120.1475 119.7219 120.1521 119.5852 120.2626 120.2897 119.8095 119.9009 120.304 119.7562 119.9398 119.764 120.104 120.132</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">7 8 2 2 2 8 8 8 2 2 2 7 7 7 1 1 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 28 28 9 9 12 12 9 9 11 11 10 10 29 29 10 10 30 30 11 11 31 31 12 12 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">9 9 5 24 25 5 24 25 6 26 27 6 26 27 10 28 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 11 12 11 12 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-161.0793 -18.9276 71.7755 -50.5049 -164.7621 -73.5243 164.1952 49.9381 -57.3442 179.2497 66.1477 83.8525 -39.5536 -152.6555 -171.7395 8.441 89.9365 -148.0619 -33.0407 -149.29 -27.2884 87.7328 -33.6238 88.3778 -156.6009 -72.9657 49.5482 165.1108 166.0912 -71.3948 44.1678 50.6235 173.1375 -71.3 -44.5998 77.5422 -167.9611 -167.0439 -44.902 69.5948 78.4817 -159.3764 -44.8796 56.2411 177.4807 -65.2063 -66.5235 54.7161 172.0291 178.6762 -60.0841 57.2289 -31.8666 90.2564 -154.2016 -154.7446 -32.6215 82.9204 90.8382 -147.0387 -31.4968 -162.4693 17.9069 17.3697 -162.2541 -179.7579 0.4321 -0.1237 -179.9337 179.7141 -0.4249 0.093 179.954 0.1029 -179.9129 179.9137 -0.1021 -0.0414 179.9978 -179.9014 0.1378 -0.0502 179.9214 179.9656 -0.0628 0.0193 -179.9523 179.9801 0.0085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">194</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8001 NPrTT= 40272 LenC2= 7338 LenP2D= 24474.</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= 186 RedAO= T EigKep= 9.63D-04 NBF= 186</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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 7 out of a maximum of 194</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="93">0.00264 0.00351 0.00577 0.00648 0.00875 0.01477 0.01719 0.01881 0.02019 0.02061 0.02078 0.02104 0.02106 0.02115 0.02122 0.02124 0.02152 0.02429 0.02643 0.03395 0.03577 0.03985 0.04362 0.04512 0.04706 0.04849 0.04955 0.05598 0.05719 0.05971 0.07143 0.07676 0.08505 0.08641 0.08644 0.08891 0.09190 0.09632 0.09944 0.12224 0.12674 0.13057 0.14954 0.15920 0.15993 0.16000 0.16000 0.16001 0.16069 0.16641 0.20965 0.21994 0.21999 0.22175 0.22662 0.23325 0.23896 0.24991 0.27707 0.27966 0.28294 0.28333 0.29241 0.31395 0.31913 0.32139 0.32283 0.32370 0.32486 0.32581 0.32700 0.32761 0.32776 0.32806 0.32851 0.32866 0.33126 0.33565 0.34739 0.34798 0.34987 0.35042 0.35118 0.35220 0.36718 0.41490 0.41634 0.44809 0.45468 0.45905 0.48271 0.55277 0.68193</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.29732701D-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">0.00193056 0.00000177 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000157 0.00000114 0.00000114</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="184">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="184">2.58330 2.78830 2.79147 2.50670 2.93990 2.93040 2.09323 2.09919 2.93114 2.09349 2.09423 2.92583 2.09398 2.09632 2.95118 2.09422 2.09166 2.08526 2.09290 2.08706 2.09523 2.77595 2.08719 2.69211 2.69602 2.66758 2.07485 2.66075 2.06864 2.67248 2.07158 2.68015 2.07205 2.07071 2.00594 2.17138 2.06018 2.12364 1.98488 1.89404 1.92336 1.88206 1.92432 1.84947 2.02511 1.90872 1.88916 1.87676 1.90401 1.85269 2.00128 1.89670 1.91689 1.89477 1.88348 1.86603 1.99812 1.91360 1.88960 1.87421 1.92681 1.85643 1.98732 1.87299 1.87929 1.91920 1.91455 1.88746 2.01275 1.84653 1.90350 1.91206 1.92117 1.86070 2.10251 2.14867 2.03197 2.08280 2.13449 2.06588 2.11027 2.08277 2.09014 2.10426 2.06564 2.11328 2.09831 2.09049 2.09439 2.10475 2.08873 2.08970 2.08289 2.10023 2.10007 -2.93668 -0.12282 1.48308 -0.64508 -2.67334 -1.35290 2.80213 0.77387 -1.27709 2.89000 0.89446 1.52744 -0.58865 -2.58419 -3.08600 0.04697 1.52369 -2.63371 -0.62256 -2.66505 -0.53927 1.47188 -0.64713 1.47866 -2.79338 -1.17842 0.94504 2.98076 3.00356 -1.15616 0.87956 0.99188 3.11534 -1.13212 -0.79512 1.31214 -2.95260 -2.93778 -0.83052 1.18792 1.34333 -2.83259 -0.81415 0.91709 3.01951 -1.19006 -1.20742 0.89500 2.96862 3.05922 -1.12154 0.95208 -0.50669 1.57353 -2.66899 -2.63560 -0.55538 1.48529 1.63072 -2.57225 -0.53158 -3.12231 0.01549 0.02734 -3.11803 3.13609 -0.00602 -0.00187 3.13920 -3.13535 0.00771 0.00250 -3.13763 0.00027 3.14117 -3.14080 0.00011 -0.00155 -3.14148 3.13854 -0.00139 0.00073 3.14072 -3.14017 -0.00019 -0.00010 -3.14008 3.13983 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="184">0.00002 0.00000 0.00007 -0.00003 0.00004 0.00002 -0.00004 0.00003 -0.00004 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00003 -0.00004 -0.00003 0.00000 0.00000 -0.00006 -0.00008 0.00003 -0.00006 -0.00002 -0.00008 0.00002 -0.00005 0.00000 -0.00003 0.00000 -0.00006 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00005 -0.00005 0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00006 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00003 -0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="184">-0.00015 -0.00010 0.00025 -0.00012 0.00000 -0.00007 -0.00005 0.00010 0.00002 -0.00003 0.00005 -0.00005 0.00001 0.00003 -0.00009 0.00003 -0.00002 -0.00004 -0.00005 -0.00006 0.00000 -0.00009 0.00009 -0.00001 -0.00003 0.00001 0.00006 0.00005 0.00004 0.00009 0.00003 0.00002 0.00004 0.00004 -0.00002 0.00005 0.00007 0.00000 -0.00020 0.00014 0.00005 -0.00004 0.00006 0.00001 -0.00022 -0.00001 0.00013 0.00007 0.00003 0.00001 -0.00006 0.00002 -0.00001 0.00007 -0.00006 0.00004 -0.00004 0.00008 0.00007 -0.00015 -0.00001 0.00006 0.00003 -0.00009 -0.00029 0.00008 0.00017 0.00009 -0.00006 -0.00005 0.00011 -0.00001 0.00002 -0.00003 -0.00018 0.00014 0.00004 -0.00001 -0.00008 0.00010 -0.00006 0.00004 0.00003 -0.00002 0.00005 -0.00003 0.00000 -0.00003 0.00003 -0.00004 0.00000 0.00005 0.00003 0.00000 -0.00002 -0.00044 -0.00001 0.00056 0.00051 0.00059 0.00016 0.00011 0.00019 -0.00053 -0.00045 -0.00045 -0.00010 -0.00002 -0.00002 0.00025 0.00014 0.00056 0.00049 0.00057 0.00048 0.00041 0.00049 0.00059 0.00052 0.00060 -0.00025 -0.00018 -0.00012 -0.00027 -0.00020 -0.00014 -0.00028 -0.00022 -0.00016 -0.00039 -0.00055 -0.00040 -0.00028 -0.00044 -0.00029 -0.00035 -0.00051 -0.00036 -0.00006 -0.00010 0.00017 -0.00010 -0.00014 0.00013 -0.00015 -0.00019 0.00008 0.00022 0.00011 0.00009 0.00025 0.00015 0.00012 0.00027 0.00016 0.00014 0.00111 0.00112 0.00121 0.00123 0.00001 0.00005 -0.00001 0.00003 0.00007 0.00000 0.00009 0.00002 -0.00004 0.00002 -0.00008 -0.00003 -0.00011 0.00008 -0.00004 0.00014 0.00002 -0.00007 -0.00004 -0.00013 0.00006 0.00014 -0.00013 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="184">-0.00007 0.00010 0.00006 0.00003 0.00013 0.00011 -0.00008 0.00002 -0.00020 -0.00005 -0.00006 -0.00009 -0.00005 0.00003 0.00005 0.00006 -0.00009 -0.00008 0.00004 0.00006 -0.00017 -0.00007 0.00004 -0.00009 -0.00004 -0.00014 0.00002 -0.00008 -0.00003 -0.00010 -0.00001 -0.00013 -0.00001 0.00000 0.00045 -0.00009 0.00008 0.00001 -0.00032 0.00022 -0.00011 0.00005 0.00013 0.00008 -0.00033 0.00029 0.00007 -0.00004 -0.00029 0.00035 -0.00009 -0.00020 0.00014 -0.00015 0.00011 0.00022 -0.00028 -0.00003 -0.00006 0.00014 -0.00009 0.00037 -0.00004 -0.00014 0.00048 -0.00018 -0.00027 0.00017 -0.00048 -0.00008 -0.00039 0.00036 0.00021 0.00044 0.00027 -0.00040 0.00013 0.00007 0.00002 -0.00009 0.00007 -0.00009 0.00002 0.00003 -0.00007 0.00005 0.00000 0.00003 -0.00003 0.00001 -0.00004 0.00003 -0.00002 -0.00004 0.00006 -0.00081 0.00072 0.00127 0.00163 0.00125 -0.00011 0.00024 -0.00013 -0.00102 -0.00112 -0.00140 0.00062 0.00052 0.00023 -0.00064 -0.00068 0.00118 0.00112 0.00174 0.00118 0.00113 0.00174 0.00134 0.00128 0.00190 0.00020 -0.00021 0.00001 0.00009 -0.00032 -0.00010 -0.00009 -0.00050 -0.00028 -0.00105 -0.00108 -0.00069 -0.00117 -0.00120 -0.00082 -0.00142 -0.00145 -0.00106 -0.00072 -0.00106 -0.00112 -0.00028 -0.00062 -0.00068 -0.00052 -0.00085 -0.00091 0.00027 0.00011 0.00099 0.00040 0.00023 0.00111 -0.00008 -0.00024 0.00064 0.00193 0.00226 0.00197 0.00230 0.00003 0.00022 -0.00029 -0.00010 -0.00007 -0.00010 0.00026 0.00022 0.00013 0.00015 -0.00005 -0.00004 -0.00008 0.00007 -0.00005 0.00011 0.00005 -0.00012 0.00004 -0.00014 -0.00007 0.00010 -0.00023 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="184">-0.00021 0.00001 0.00031 -0.00009 0.00013 0.00004 -0.00013 0.00012 -0.00018 -0.00008 -0.00001 -0.00014 -0.00004 0.00007 -0.00004 0.00009 -0.00011 -0.00011 -0.00001 -0.00001 -0.00018 -0.00016 0.00013 -0.00010 -0.00007 -0.00013 0.00007 -0.00003 0.00001 0.00000 0.00002 -0.00011 0.00002 0.00004 0.00044 -0.00004 0.00015 0.00001 -0.00052 0.00036 -0.00007 0.00001 0.00019 0.00009 -0.00055 0.00028 0.00020 0.00003 -0.00026 0.00037 -0.00014 -0.00018 0.00013 -0.00009 0.00005 0.00025 -0.00032 0.00004 0.00001 0.00000 -0.00010 0.00043 -0.00002 -0.00022 0.00019 -0.00010 -0.00009 0.00027 -0.00053 -0.00013 -0.00028 0.00035 0.00024 0.00042 0.00009 -0.00026 0.00017 0.00006 -0.00006 0.00001 0.00001 -0.00006 0.00005 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00007 0.00001 -0.00005 0.00004 -0.00125 0.00071 0.00183 0.00213 0.00184 0.00005 0.00035 0.00005 -0.00155 -0.00157 -0.00185 0.00051 0.00049 0.00021 -0.00039 -0.00054 0.00173 0.00161 0.00231 0.00166 0.00153 0.00223 0.00193 0.00180 0.00250 -0.00005 -0.00039 -0.00012 -0.00018 -0.00052 -0.00024 -0.00038 -0.00072 -0.00045 -0.00144 -0.00163 -0.00109 -0.00146 -0.00165 -0.00111 -0.00177 -0.00196 -0.00142 -0.00078 -0.00116 -0.00095 -0.00039 -0.00076 -0.00055 -0.00067 -0.00104 -0.00083 0.00049 0.00023 0.00108 0.00065 0.00038 0.00123 0.00019 -0.00007 0.00077 0.00303 0.00338 0.00318 0.00353 0.00004 0.00027 -0.00030 -0.00007 0.00000 -0.00010 0.00034 0.00024 0.00009 0.00016 -0.00013 -0.00006 -0.00019 0.00015 -0.00009 0.00025 0.00006 -0.00019 -0.00001 -0.00026 -0.00002 0.00024 -0.00036 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="184">2.58309 2.78830 2.79178 2.50661 2.94002 2.93043 2.09310 2.09930 2.93096 2.09341 2.09422 2.92569 2.09394 2.09639 2.95114 2.09431 2.09154 2.08515 2.09289 2.08705 2.09505 2.77580 2.08732 2.69201 2.69594 2.66745 2.07493 2.66072 2.06865 2.67248 2.07160 2.68004 2.07207 2.07075 2.00638 2.17134 2.06033 2.12365 1.98436 1.89440 1.92330 1.88207 1.92450 1.84956 2.02456 1.90901 1.88936 1.87679 1.90374 1.85305 2.00114 1.89652 1.91702 1.89469 1.88353 1.86628 1.99780 1.91364 1.88961 1.87420 1.92671 1.85686 1.98730 1.87277 1.87948 1.91909 1.91445 1.88773 2.01222 1.84640 1.90322 1.91241 1.92141 1.86112 2.10260 2.14840 2.03215 2.08286 2.13443 2.06589 2.11028 2.08272 2.09019 2.10427 2.06561 2.11330 2.09831 2.09049 2.09439 2.10472 2.08869 2.08978 2.08290 2.10018 2.10010 -2.93793 -0.12211 1.48491 -0.64295 -2.67151 -1.35285 2.80248 0.77392 -1.27864 2.88844 0.89261 1.52795 -0.58816 -2.58398 -3.08639 0.04643 1.52542 -2.63210 -0.62026 -2.66340 -0.53773 1.47411 -0.64520 1.48046 -2.79088 -1.17847 0.94465 2.98064 3.00339 -1.15668 0.87931 0.99151 3.11462 -1.13257 -0.79656 1.31051 -2.95369 -2.93924 -0.83217 1.18682 1.34156 -2.83456 -0.81557 0.91631 3.01835 -1.19100 -1.20781 0.89424 2.96807 3.05856 -1.12258 0.95125 -0.50620 1.57376 -2.66791 -2.63495 -0.55500 1.48652 1.63091 -2.57232 -0.53081 -3.11928 0.01888 0.03052 -3.11450 3.13613 -0.00576 -0.00216 3.13913 -3.13535 0.00761 0.00284 -3.13738 0.00036 3.14134 -3.14093 0.00005 -0.00174 -3.14132 3.13844 -0.00114 0.00080 3.14052 -3.14018 -0.00045 -0.00011 -3.13984 3.13947 -0.00025</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">0.000081 0.000022 0.007460 0.001931</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">-5.632250e-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="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 7 8 9 4 5 16 17 6 18 19 7 20 21 8 22 23 24 25 26 27 10 28 11 12 13 29 14 30 15 31 15 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.367 1.4755 1.4772 1.3265 1.5557 1.5507 1.1077 1.1108 1.5511 1.1078 1.1082 1.5483 1.1081 1.1093 1.5617 1.1082 1.1069 1.1035 1.1075 1.1044 1.1087 1.469 1.1045 1.4246 1.4267 1.4116 1.098 1.408 1.0947 1.4142 1.0962 1.4183 1.0965 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">2 2 7 1 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 1 1 1 5 5 24 1 1 1 6 6 26 2 2 10 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">7 8 8 9 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 10 28 28 11 12 12 13 29 29 14 30 30 15 31 31 15 32 32 14 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">114.9321 124.4108 118.0395 121.6757 113.7254 108.5208 110.2006 107.8343 110.2552 105.9668 116.0302 109.3618 108.2406 107.5305 109.0915 106.1511 114.6648 108.673 109.8298 108.5625 107.9153 106.9154 114.4837 109.641 108.266 107.3842 110.3981 106.3658 113.865 107.3145 107.6752 109.9618 109.6954 108.1433 115.322 105.7983 109.0626 109.553 110.075 106.6102 120.4652 123.1097 116.4234 119.3359 122.2974 118.3664 120.9098 119.3341 119.756 120.5653 118.3524 121.0822 120.2243 119.7761 119.9996 120.5932 119.6755 119.7312 119.3408 120.334 120.3251</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-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 =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">7 8 2 2 2 8 8 8 2 2 2 7 7 7 1 1 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 28 28 9 9 12 12 9 9 11 11 10 10 29 29 10 10 30 30 11 11 31 31 12 12 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">9 9 5 24 25 5 24 25 6 26 27 6 26 27 10 28 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 11 12 11 12 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-168.2593 -7.0369 84.974 -36.9604 -153.1713 -77.5153 160.5503 44.3393 -73.1721 165.585 51.2489 87.5157 -33.7272 -148.0633 -176.815 2.6911 87.3009 -150.9006 -35.6702 -152.6963 -30.8978 84.3326 -37.0777 84.7208 -160.0487 -67.5183 54.1468 170.7849 172.0915 -66.2434 50.3948 56.8308 178.4959 -64.866 -45.5571 75.1801 -169.1716 -168.3225 -47.5854 68.0629 76.9671 -162.2957 -46.6475 52.5452 173.005 -68.1853 -69.1801 51.2796 170.0894 175.2806 -64.2596 54.5501 -29.0312 90.1566 -152.9219 -151.0086 -31.8208 85.1008 93.4332 -147.379 -30.4575 -178.8955 0.8878 1.5666 -178.6502 179.6849 -0.3451 -0.1069 179.8631 -179.642 0.442 0.1432 -179.7728 0.0153 179.976 -179.9546 0.0061 -0.0888 -179.9933 179.8248 -0.0797 0.0421 179.9498 -179.9186 -0.0108 -0.0055 -179.9132 179.899</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.72171"
                                 y3="-0.434537"
                                 z3="1.165428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.48914"
                                 y3="0.025374"
                                 z3="0.850121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.76597"
                                 y3="0.688393"
                                 z3="-0.852338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.733201"
                                 y3="-0.142865"
                                 z3="-1.624833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.123456"
                                 y3="1.518263"
                                 z3="0.264868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.493264"
                                 y3="-1.542287"
                                 z3="-1.047703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.673087"
                                 y3="0.682515"
                                 z3="1.470999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.339972"
                                 y3="-1.611526"
                                 z3="0.481533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.401481"
                                 y3="-0.688324"
                                 z3="0.210241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.773926"
                                 y3="-0.162032"
                                 z3="0.077939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.617864"
                                 y3="-0.719512"
                                 z3="-0.900784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.26028"
                                 y3="0.867834"
                                 z3="0.901782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.923993"
                                 y3="-0.249305"
                                 z3="-1.050218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.568213"
                                 y3="1.332015"
                                 z3="0.746268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.403089"
                                 y3="0.776083"
                                 z3="-0.228173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.281691"
                                 y3="1.372331"
                                 z3="-1.555399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.556649"
                                 y3="0.034329"
                                 z3="-0.439603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.05742"
                                 y3="-0.245944"
                                 z3="-2.679309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.769952"
                                 y3="0.407593"
                                 z3="-1.665777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.25255"
                                 y3="2.076386"
                                 z3="-0.138229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.837176"
                                 y3="2.290052"
                                 z3="0.613364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.329288"
                                 y3="-2.209493"
                                 z3="-1.339328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.591777"
                                 y3="-1.969443"
                                 z3="-1.531389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.176931"
                                 y3="1.348168"
                                 z3="2.216748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.550243"
                                 y3="0.226969"
                                 z3="1.980106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.338044"
                                 y3="-1.770177"
                                 z3="0.947446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.732559"
                                 y3="-2.505348"
                                 z3="0.752699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.232019"
                                 y3="-1.665796"
                                 z3="-0.255766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.254493"
                                 y3="-1.516063"
                                 z3="-1.545791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.609099"
                                 y3="1.303076"
                                 z3="1.66104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.571665"
                                 y3="-0.683195"
                                 z3="-1.809703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.938205"
                                 y3="2.129892"
                                 z3="1.387768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.421152"
                                 y3="1.139074"
                                 z3="-0.346307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H18N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.15249999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18N2/c1-2-7-11-15(10-6-1)14-12-13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,5,6,11,12,7,8,9,10,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.2/rA:33NN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s1s6;s2;s9;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 1.352836 0.000000 3.084048 3.751743 0.000000 2.982238 3.345073 1.534389 0.000000 2.566969 3.083968 1.532859 2.546098 0.000000 2.592365 3.174242 2.575632 1.532655 3.389240 0.000000 1.498765 2.363673 2.567552 3.204535 1.534946 3.365403 0.000000 1.495080 2.498175 3.017003 2.597763 3.233631 1.538459 2.520443 0.000000 2.341950 1.308441 4.515758 3.673044 4.158989 3.269744 3.594674 2.905420 0.000000 3.671017 2.398511 5.681469 4.818090 5.180993 4.623968 4.736011 4.380420 1.475836 0.000000 4.814805 3.643350 6.537422 5.430531 6.271295 5.179013 5.965333 5.223660 2.479456 1.407449 0.000000 4.197848 2.876059 6.278919 5.686840 5.460158 5.674976 4.969553 5.242724 2.520911 1.405661 2.428328 0.000000 6.067731 4.812741 7.749449 6.682795 7.383785 6.546220 7.123643 6.590839 3.766907 2.429638 1.396208 2.797543 0.000000 5.592825 4.263826 7.533925 6.892402 6.711547 6.944166 6.316717 6.606146 3.794376 2.428643 2.797268 1.396545 2.419610 0.000000 6.396944 5.065588 8.193339 7.329513 7.579103 7.321622 7.277926 7.188409 4.283639 2.808249 2.424095 2.424221 1.398825 1.398433 0.000000 4.149840 4.688738 1.108167 2.167593 2.162447 3.457054 3.496075 4.101557 5.412567 6.456978 7.239350 7.006400 8.379628 8.180482 8.805819 0.000000 3.291328 4.267095 1.106039 2.182001 2.179996 2.667032 2.760136 2.910496 5.052482 6.354730 7.228734 6.997468 8.507326 8.312861 8.992875 1.763761 0.000000 4.074517 4.373391 2.170910 1.107999 3.432924 2.158915 4.270223 3.517168 4.528708 5.563395 5.966261 6.507123 7.168966 7.623880 7.919078 2.319661 2.709709 0.000000 2.954189 2.848914 2.173619 1.110193 2.606329 2.169615 3.275759 3.002117 3.071742 3.990500 4.594400 4.800724 5.764672 5.930305 6.348931 2.692905 3.067329 1.764067 0.000000 2.878549 2.879774 2.174147 2.714055 1.110165 3.738968 2.170102 3.740647 3.848238 4.611914 5.667404 4.786215 6.662601 5.934451 6.782065 2.573223 3.093492 3.535268 2.313260 0.000000 3.493330 4.048971 2.172249 3.485308 1.107476 4.387718 2.162132 4.181066 5.196099 6.146858 7.281323 6.267763 8.333762 7.468285 8.420348 2.396526 2.591267 4.228592 3.607153 1.766801 0.000000 3.465340 4.225489 2.970790 2.169743 4.063493 1.108668 4.085615 2.156814 4.316684 5.678339 6.146624 6.762824 7.519043 8.029166 8.362893 3.712576 2.711210 2.392694 3.063860 4.579384 4.931213 0.000000 3.105743 3.296467 3.500331 2.155915 4.211493 1.108645 4.149271 2.177098 2.940683 4.145435 4.436335 5.367383 5.797768 6.535506 6.721213 4.289950 3.741332 2.536982 2.387490 4.329694 5.271155 1.764499 0.000000 2.119089 2.542851 3.518471 4.158168 2.175931 4.371663 1.115978 3.434726 3.849880 4.739671 6.081477 4.652816 7.102553 5.930367 7.042839 4.319687 3.800715 5.223775 4.015509 2.466158 2.492870 5.160480 5.039591 0.000000 2.108275 3.269229 2.877879 3.714824 2.188979 3.662663 1.111807 2.662807 4.425642 5.667128 6.873201 5.944381 8.079227 7.308618 8.272455 3.787699 2.627728 4.709211 4.061345 3.097046 2.491310 4.123568 4.581529 1.788595 0.000000 2.108076 3.368936 3.076834 3.103321 3.365382 2.178579 2.594605 1.112831 3.962061 5.429034 6.323977 6.188895 7.683807 7.573668 8.233508 4.126749 2.581694 3.944032 3.745735 4.141622 4.104413 2.328607 3.038713 3.561374 2.258320 0.000000 2.111568 2.821371 4.112285 3.497895 4.285093 2.178900 3.400444 1.114181 2.854814 4.271050 4.984917 5.229087 6.351127 6.543973 7.026811 5.182836 3.980833 4.317273 3.786245 4.696427 5.238768 2.648330 2.350334 4.146142 3.503721 1.776509 0.000000 2.711614 2.145487 4.677822 3.603636 4.654944 2.840702 4.115328 2.676134 1.096053 2.179482 2.646461 3.445728 4.033395 4.595773 4.833359 5.594000 5.084837 4.325500 3.208576 4.493420 5.741295 3.761997 2.246252 4.582613 4.784056 3.768815 2.362502 0.000000 4.932606 3.955243 6.448758 5.173878 6.434901 4.773885 6.181894 5.022775 2.683739 2.168143 1.087459 3.416667 2.153485 3.884706 3.406834 7.145951 7.072413 5.578036 4.462175 5.932989 7.500460 5.630460 3.872926 6.480589 7.011781 6.128399 4.707263 2.403536 0.000000 3.789356 2.587029 5.965423 5.634117 4.938894 5.680032 4.331089 5.047901 2.743872 2.163312 3.416345 1.090846 3.888385 2.162354 3.413682 6.712055 6.636179 6.558543 4.825721 4.329863 5.633264 6.762249 5.580913 3.826861 5.280021 5.867565 5.147412 3.792716 4.318315 0.000000 6.965616 5.760944 8.503761 7.327155 8.268322 7.157647 8.069362 7.340455 4.633642 3.414989 2.155178 3.885916 1.088374 3.406020 2.158506 9.092402 9.258409 7.690926 6.436353 7.548445 9.242297 8.060763 6.302373 8.116791 9.008687 8.446709 7.044813 4.713041 2.476410 4.976759 0.000000 6.217746 4.931475 8.151706 7.664780 7.176493 7.796166 6.768383 7.364440 4.673043 3.413601 3.885856 2.155088 3.406546 1.088588 2.158745 8.763722 8.938300 8.433533 6.698769 6.376282 7.815491 8.892906 7.477080 6.220385 7.749118 8.267298 7.351621 5.553761 4.973293 2.486571 4.305642 0.000000 7.468740 6.132155 9.212079 8.352932 8.574826 8.385680 8.308294 8.275637 5.370868 3.895526 3.408843 3.409165 2.159762 2.159706 1.087277 9.780668 10.039207 8.902098 7.347656 7.733534 9.378825 9.421740 7.761989 8.021461 9.312898 9.319928 8.103407 5.899372 4.303050 4.311390 2.486729 2.487543 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3195300 0.2925027 0.2740719</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.90007 -9.89855 -9.89151 -9.89136 -9.89071 -9.89040 -9.89000 -9.88988 -9.88909 -9.88456 -0.92776 -0.78322 -0.76236 -0.72348 -0.70514 -0.67599 -0.66537 -0.62410 -0.60221 -0.56996 -0.54050 -0.52494 -0.50907 -0.48208 -0.45746 -0.45241 -0.43092 -0.42187 -0.41100 -0.39462 -0.38286 -0.37819 -0.36675 -0.36406 -0.36245 -0.35786 -0.34588 -0.32536 -0.31885 -0.30084 -0.29714 -0.29304 -0.28715 -0.28675 -0.27949 -0.27129 -0.22849 -0.21633 -0.20719 -0.16317</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.05113 -0.02220 0.01931 0.07306 0.08232 0.09103 0.09826 0.11304 0.11553 0.12048 0.12343 0.12500 0.13199 0.13608 0.13864 0.14476 0.15005 0.15527 0.16297 0.16879 0.17693 0.18621 0.19365 0.20226 0.21059 0.21758 0.22636 0.23389 0.23440 0.24251 0.24859 0.25867 0.26928 0.27674 0.28166 0.28648 0.29316 0.29664 0.30625 0.31200 0.32076 0.32825 0.34174 0.34491 0.35250 0.36622 0.37008 0.37115 0.37563 0.38278 0.38766 0.39765 0.40698 0.41549 0.41824 0.42228 0.42479 0.43092 0.43962 0.45003 0.45452 0.46179 0.48107 0.49153 0.49566 0.51633 0.52326 0.53350 0.55183 0.57641 0.58813 0.60990 0.61761 0.63747 0.66392 0.67071 0.68253 0.70419 0.73040 0.73631 0.76685 0.80478 0.83480 0.86582 0.90762 0.92002 0.92304 0.93637 0.95173 0.96788 0.97564 0.98975 1.00420 1.02774 1.05374 1.06516 1.08803 1.10559 1.11614 1.12196 1.12632 1.14755 1.15393 1.17076 1.19035 1.19341 1.23488 1.25458 1.29186 1.30291 1.34253 1.39075 1.45758 1.49930 1.50345 1.59920 22.31521 22.45610 22.53533 22.54142 22.57245 22.59292 22.63108 22.65095 22.67537 22.69056 22.70137 22.70944 22.80863 31.45012 31.57545</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <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">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.7696 -0.9215 -0.9527</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.3262 -86.9979 -91.1157</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3658 -2.2344 4.5739</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.8204 -0.8513 -4.9691 2.3658 -2.2344 4.5739</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">33.5120 -7.5986 -4.4156 7.7332 8.8556 -5.3203 11.2486 1.0428 2.9350 10.3278</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4223.2226 -666.8681 -645.9131 -29.7368 -77.8401 -105.6538 -74.3088 6.9459 -67.2348 -825.0621 -828.6939 -209.1067 10.8078 9.7159 -47.2924</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-0.440933"
                                 y3="0.052845"
                                 z3="0.831171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-3.936993"
                                 y3="0.723973"
                                 z3="-0.768678">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.906713"
                                 y3="-0.03977"
                                 z3="-1.649304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.296329"
                                 y3="1.494927"
                                 z3="0.414475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-1.476501"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 z3="1.510792">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-0.108597"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.979795"
                                 y3="0.565334"
                                 z3="-1.702464">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.50677"
                                 y3="2.162902"
                                 z3="0.01666">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a21"
                                 x3="-4.05604"
                                 y3="2.144242"
                                 z3="0.895965">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a22"
                                 x3="-3.38262"
                                 y3="-2.164697"
                                 z3="-1.43071">
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                           </atom>
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                                 id="a25"
                                 x3="-3.476788"
                                 y3="0.048699"
                                 z3="2.044024">
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                                 id="a26"
                                 x3="-3.203285"
                                 y3="-1.843183"
                                 z3="0.874547">
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                                 x3="-1.577075"
                                 y3="-2.462933"
                                 z3="0.527399">
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                              </property>
                           </atom>
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                                 x3="0.246905"
                                 y3="-1.608931"
                                 z3="-0.328767">
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                              </property>
                           </atom>
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                                 x3="2.491424"
                                 y3="-1.861011"
                                 z3="-1.150607">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="1.553552"
                                 y3="1.62757"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
                                 x3="4.860247"
                                 y3="-1.088272"
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                                 y3="2.41151"
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                              </property>
                           </atom>
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                                 id="a33"
                                 x3="5.59618"
                                 y3="1.053943"
                                 z3="-0.271198">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H18N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.15249999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18N2/c1-2-7-11-15(10-6-1)14-12-13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,5,6,11,12,7,8,9,10,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.2/rA:33NN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s1s6;s2;s9;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 1.367021 0.000000 3.048143 3.902866 0.000000 2.919623 3.498772 1.555726 0.000000 2.534327 3.225914 1.550700 2.601207 0.000000 2.567939 3.294789 2.635168 1.551094 3.457334 0.000000 1.475502 2.397166 2.608773 3.231657 1.548281 3.404083 0.000000 1.477181 2.516576 3.080945 2.617745 3.275031 1.561696 2.531468 0.000000 2.352175 1.326489 4.708484 3.881282 4.339251 3.410187 3.637936 2.903325 0.000000 3.698283 2.427624 5.917719 5.061995 5.421789 4.761707 4.812870 4.372263 1.468970 0.000000 4.849562 3.708314 6.941868 5.862615 6.653236 5.407462 6.091382 5.214906 2.497583 1.424605 0.000000 4.269349 2.904541 6.397320 5.794801 5.605404 5.764781 5.047666 5.279234 2.536301 1.426671 2.448705 0.000000 6.129030 4.893095 8.170432 7.115572 7.793321 6.775573 7.277597 6.602360 3.800304 2.467435 1.411622 2.827909 0.000000 5.676586 4.311211 7.709034 7.055026 6.916888 7.058770 6.425877 6.648320 3.820077 2.461882 2.819816 1.408006 2.444821 0.000000 6.483349 5.142992 8.515862 7.645948 7.915593 7.505444 7.428719 7.226630 4.323913 2.855322 2.450009 2.454916 1.414217 1.418272 0.000000 4.095137 4.815723 1.107691 2.177624 2.164207 3.513755 3.530195 4.164576 5.592668 6.690410 7.688760 7.080192 8.849094 8.321970 9.139100 0.000000 3.329874 4.447269 1.110842 2.201762 2.198037 2.752328 2.850414 3.039234 5.258273 6.587992 7.585817 7.156331 8.882172 8.514143 9.302086 1.771414 0.000000 4.011574 4.529447 2.188685 1.107827 3.491078 2.160636 4.300179 3.533783 4.749918 5.834634 6.471543 6.616372 7.679402 7.797017 8.280175 2.342351 2.701680 0.000000 2.876087 3.008329 2.174338 1.108221 2.660608 2.181401 3.287691 3.000514 3.310976 4.285131 5.117000 4.911006 6.279005 6.107565 6.715125 2.659938 3.079641 1.771572 0.000000 2.855965 3.063242 2.175502 2.790547 1.108085 3.833545 2.171941 3.796879 4.095829 4.943124 6.182769 4.964925 7.204622 6.187932 7.214678 2.522059 3.101552 3.616627 2.405267 0.000000 3.457806 4.176977 2.191432 3.545315 1.109326 4.440786 2.164359 4.198823 5.366687 6.398482 7.678208 6.438355 8.775485 7.711180 8.798064 2.435948 2.568011 4.300801 3.681790 1.781507 0.000000 3.427158 4.322860 3.014968 2.188512 4.099390 1.108212 4.095402 2.168227 4.437475 5.801631 6.356771 6.848756 7.736021 8.139873 8.539256 3.782832 2.764515 2.411076 3.081370 4.646515 4.943063 0.000000 3.110915 3.440146 3.550421 2.169617 4.291964 1.106857 4.199580 2.206578 3.123495 4.313296 4.702837 5.475004 6.050671 6.662933 6.918449 4.323687 3.814243 2.524203 2.408326 4.447728 5.341206 1.773279 0.000000 2.088997 2.494941 3.546677 4.165024 2.186632 4.382868 1.103474 3.411962 3.817863 4.749439 6.123695 4.689809 7.180015 6.001102 7.136350 4.339506 3.880520 5.236379 4.004800 2.450365 2.524842 5.148528 5.060643 0.000000 2.096668 3.269166 2.929006 3.738113 2.186223 3.691543 1.107516 2.669502 4.424708 5.688560 6.912772 6.002802 8.148382 7.388624 8.363403 3.855884 2.736249 4.736874 4.067440 3.085611 2.458632 4.120894 4.617623 1.790354 0.000000 2.071266 3.350730 3.135092 3.116099 3.370949 2.193887 2.575157 1.104425 3.926514 5.388336 6.272041 6.204925 7.653675 7.594135 8.239838 4.207226 2.718486 3.962019 3.733479 4.155697 4.077647 2.334468 3.057320 3.519056 2.240915 0.000000 2.116887 2.777092 4.171978 3.518195 4.316624 2.203839 3.395020 1.108748 2.759249 4.154130 4.796860 5.220335 6.193200 6.521494 6.945458 5.241341 4.109927 4.336522 3.782178 4.745897 5.244729 2.680136 2.391243 4.099050 3.495334 1.774588 0.000000 2.658791 2.140112 4.810506 3.761834 4.768737 2.927544 4.096312 2.598601 1.104493 2.195855 2.670591 3.497287 4.080098 4.657340 4.900081 5.726802 5.224935 4.507521 3.401862 4.682816 5.839659 3.833615 2.415907 4.503820 4.716330 3.661509 2.188433 0.000000 4.945141 4.023557 6.939205 5.718872 6.870945 5.055049 6.309291 4.990039 2.701627 2.183485 1.097965 3.444804 2.176390 3.917779 3.442668 7.714471 7.487806 6.233102 5.116981 6.521988 7.943538 5.888554 4.214912 6.512233 7.033649 6.044111 4.441925 2.403504 0.000000 3.860710 2.576568 5.921507 5.578365 4.924234 5.695308 4.359865 5.089401 2.745573 2.171871 3.434636 1.094675 3.922482 2.184548 3.452731 6.585188 6.678318 6.482258 4.729570 4.279041 5.644866 6.780016 5.614945 3.840796 5.330780 5.900811 5.202379 3.833484 4.341009 0.000000 7.023430 5.850774 9.001793 7.842535 8.739119 7.421412 8.239338 7.344435 4.671815 3.456839 2.175176 3.924136 1.096234 3.440710 2.179916 9.669289 9.688985 8.314192 7.045132 8.170336 9.750135 8.313107 6.590953 8.202884 9.078882 8.402964 6.849321 4.757053 2.500955 5.018683 0.000000 6.316088 4.975280 8.251521 7.749437 7.315777 7.881582 6.870417 7.422713 4.704355 3.452547 3.916297 2.171046 3.438478 1.096482 2.180877 8.802684 9.087763 8.511227 6.776330 6.527192 7.996499 8.977542 7.572866 6.302148 7.843311 8.311476 7.375893 5.625052 5.014260 2.516052 4.347482 0.000000 7.565760 6.218050 9.551846 8.683005 8.929800 8.578083 8.473147 8.322249 5.419663 3.951094 3.444152 3.447080 2.183120 2.186680 1.095774 10.135326 10.363694 9.281402 7.725455 8.183547 9.783475 9.608484 7.964473 8.132052 9.417511 9.334702 8.028808 5.975698 4.348543 4.359587 2.515740 2.515322 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3468765 0.2767363 0.2581121</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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8001 NPrTT= 40272 LenC2= 7305 LenP2D= 24227.</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= 186 RedAO= T EigKep= 1.00D-03 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 182 182 182 183 183 MxSgAt= 33 MxSgA2= 33.</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">-614.512318485826</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.579368271577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067049785751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.736174578774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156806307197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.308753293085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.427421285689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.738413298666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.429660005581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.792991932885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054578634219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.793504156493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000512223608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.793580240692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076084199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.793612789437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032548745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.793653803774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041014337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.793652867448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000936325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.793654265928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001398479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.793654283181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.793654349755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.793654351564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.793654351730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.793654351733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-614.793654352</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.119871180929e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.353625486326e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.164127272724e+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=154626280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124636 IEndB=      124636 NGot=   402653184 MDV=   251296413</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   251296413 LenY=   251261376</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=  17391 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">-1.08963767e+00 -3.62556860e-01 -3.74824073e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029516696 0.006803960 -0.008941250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007580249 0.005868863 0.010061817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004969561 0.006575732 -0.005498618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002958120 0.001439873 -0.009456228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000097024 0.006236568 0.001025777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005621134 -0.007934888 -0.010725088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004200543 -0.000012236 0.017858708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001250405 -0.010787821 0.015183154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015763008 0.002204795 -0.005143853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017558125 -0.008649847 -0.001717656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001538587 -0.003616387 -0.002036827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002593287 0.007926472 0.007835962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005851504 -0.004733262 -0.007499590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000142638 0.007012497 0.006228220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010950353 0.003083969 -0.002410586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000662751 0.000420774 0.000356484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001969541 -0.001355021 0.001068652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000354536 -0.001912705 0.000074071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002002758 0.000258598 0.001117521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000465757 -0.002110450 0.000241731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000812251 -0.000317741 0.003223258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000344247 0.000008088 0.001899466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001094382 0.000244586 -0.000616515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001060711 -0.005271031 -0.004892220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001749686 0.001015029 -0.002575349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005831209 0.003225240 0.000242232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001920530 0.001679220 -0.001210789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004836650 -0.005224912 -0.000183135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003093577 -0.004924348 -0.003456932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002949895 -0.000571414 0.001191288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003338915 -0.002014691 -0.003765550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001928247 0.003654184 0.003188383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005654335 0.001778308 -0.000666537</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029516696</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006219262</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">-614.801461480835</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801531198149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069717314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801531206001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801612576895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081370894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801611496341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001080555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801612996382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001500041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801612966284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000030098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801613043474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801613043845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801613043956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801613043946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-614.801613044</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.115381260715e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.328239619745e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.151701872562e+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=154626280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124636 IEndB=      124636 NGot=   402653184 MDV=   251296413</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   251296413 LenY=   251261376</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=  17391 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="186">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="186">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.115381260715D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1529.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-12T17:56:25.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.064116 -0.009218 -0.360287 -0.405229 -0.394378 -0.417690 -0.385756 -0.446969 -0.376716 0.420212 -0.412905 -0.385496 -0.231107 -0.228466 -0.249487 0.203846 0.186326 0.207350 0.228943 0.225910 0.205083 0.217164 0.212796 0.232874 0.197398 0.223905 0.229760 0.207442 0.225625 0.263440 0.225133 0.225897 0.228715</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                                dictRef="g:orbitalcoeff"
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="186">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  H  1S|2S|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|33  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="186">1.15923 0.83110 0.82822 0.68325 0.89823 0.98916 1.15635 0.05292 0.13464 0.34747 1.15983 0.83019 0.89231 0.76989 0.85735 1.09627 0.92982 -0.04348 0.27530 0.24979 1.17432 0.81426 0.72395 0.63104 0.87933 0.89543 0.87419 0.15033 0.12010 0.10254 1.17431 0.81427 0.72328 0.63446 0.89570 0.86046 0.89422 0.14569 0.09177 0.15254 1.17432 0.81424 0.72787 0.61112 0.90356 0.87887 0.86878 0.16850 0.15541 0.08349 1.17432 0.81425 0.72641 0.61607 0.91577 0.88052 0.85243 0.20049 0.12808 0.09596 1.17435 0.81418 0.73888 0.60850 0.87460 0.85816 0.89433 0.13716 0.13510 0.14240 1.17432 0.81423 0.73339 0.63073 0.92398 0.83109 0.87814 0.22032 0.11897 0.10411 1.17428 0.81418 0.75492 0.51867 0.88739 0.88837 0.84784 0.01693 0.24360 0.23364 1.17440 0.81391 0.75836 0.43209 0.89878 0.88064 0.81419 -0.11248 -0.14522 0.05527 1.17438 0.81406 0.75035 0.55116 0.90958 0.88669 0.81495 0.08353 0.19831 0.21849 1.17438 0.81404 0.75185 0.55544 0.92255 0.87516 0.81386 0.11188 0.14754 0.21845 1.17442 0.81416 0.75546 0.51447 0.91374 0.87924 0.81095 0.06847 0.08576 0.21036 1.17442 0.81414 0.75519 0.51857 0.90807 0.88816 0.80621 -0.01149 0.17448 0.19431 1.17442 0.81420 0.75476 0.52012 0.92262 0.87229 0.80772 0.15014 0.06551 0.16743 0.51493 0.28183 0.51319 0.30259 0.51505 0.28321 0.51258 0.26687 0.51198 0.27003 0.51278 0.28493 0.51358 0.27623 0.51551 0.26962 0.51277 0.24756 0.51583 0.28820 0.51603 0.26142 0.51307 0.25968 0.51571 0.28305 0.51644 0.26845 0.51341 0.22500 0.51678 0.26300 0.51667 0.26351 0.51633 0.26001</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
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                     </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">-1.24708342e+00 -4.09525602e-01 -2.79289275e-01</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">-3.1698 -1.0409 -0.7099</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4110</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.8019 -2.8174 4.2746</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.7019 0.5949 -6.2968 1.8019 -2.8174 4.2746</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">30.4116 -6.5191 0.4138 10.6806 4.1555 -4.0224 -0.5959 -0.2202 2.8336 10.8209</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4501.1392 -690.9332 -587.9629 -21.6152 -100.2388 -65.1221 -76.5283 -11.7834 -84.1128 -866.7646 -894.7836 -207.2835 10.9299 -0.6665 -37.9959</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">-614.801613</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.38E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.278E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.2392108,0.4422909,-4.6815018,1.3396926,-2.0946417,3.1780969</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C13H18N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2470834 -0.4095256 -0.2792893</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="-1.71953471"
                        y3="-0.40285561"
                        z3="0.99322738">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007705 0.000091519 -0.000034895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000038464 -0.000014636 -0.000020292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000089242 0.000023242 -0.000015119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000059276 0.000041270 -0.000063314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000047140 0.000045926 0.000033436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000034402 0.000038246 -0.000063940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007262 -0.000002966 0.000055890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000019168 -0.000228578 -0.000029150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000100988 0.000085381 0.000008799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000048072 -0.000044987 -0.000047956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000058384 0.000075747 0.000024587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000057985 -0.000016394 0.000020443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000063745 -0.000008101 0.000016326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003677 -0.000044305 -0.000049933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000062167 0.000009584 0.000014706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000016893 -0.000015179 0.000033904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009097 -0.000026572 0.000008586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000049 -0.000021710 0.000029242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000012443 -0.000027020 0.000045901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000014315 -0.000035358 -0.000003658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000015154 -0.000001411 0.000009561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000046460 0.000003157 0.000021479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000017246 0.000043362 0.000034833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008584 -0.000003469 -0.000043366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000014892 0.000011952 -0.000016623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004250 0.000040088 0.000016085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003951 0.000078165 -0.000010643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000034370 -0.000047906 0.000039121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000017539 -0.000015125 -0.000009502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003912 -0.000011053 -0.000002274</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001112 -0.000008685 0.000008464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000008280 -0.000013144 -0.000004226</array>
                     </property>
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                        x3="-0.44093302"
                        y3="0.05284521"
                        z3="0.83117134"/>
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                        y3="0.72397331"
                        z3="-0.76867772"/>
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                        x3="-2.90671283"
                        y3="-0.0397701"
                        z3="-1.64930418"/>
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                        x3="-3.29632885"
                        y3="1.4949267"
                        z3="0.41447516"/>
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                        x3="-2.54884799"
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                        z3="-1.18710242"/>
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                        x3="-2.67476754"
                        y3="0.59552509"
                        z3="1.51079231"/>
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                        x3="-2.26354865"
                        y3="-1.61215945"
                        z3="0.3423078"/>
                  <atom elementType="C"
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                        x3="0.46913967"
                        y3="-0.64729086"
                        z3="0.16698021"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.85332952"
                        y3="-0.16547777"
                        z3="0.06824819"/>
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                        x3="2.80556109"
                        y3="-0.92464734"
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                        x3="2.2845208"
                        y3="1.04633937"
                        z3="0.68547053"/>
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                        x3="4.14282001"
                        y3="-0.48928695"
                        z3="-0.79292318"/>
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                        x3="3.61898549"
                        y3="1.4778428"
                        z3="0.56101456"/>
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                        id="a15"
                        x3="4.55837913"
                        y3="0.71472246"
                        z3="-0.17836534"/>
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                        x3="-4.46735047"
                        y3="1.45918594"
                        z3="-1.40520092"/>
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                        x3="-4.7155507"
                        y3="0.02493013"
                        z3="-0.39563961"/>
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                        x3="-3.2897104"
                        y3="-0.10859715"
                        z3="-2.68653955"/>
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                        z3="-1.70246351"/>
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                        x3="-2.13476376"
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                        y3="1.05394321"
                        z3="-0.27119759"/>
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               <bondArray>
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
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                  <bond atomRefs2="a6 a8" order="S"/>
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               </bondArray>
               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18N2/c1-2-7-11-15(10-6-1)14-12-13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,5,6,11,12,7,8,9,10,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.2/rA:33NN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s1s6;s2;s9;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s14;s15;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000256053</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H18N2)]</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="-1.71954"
                        y3="-0.40286"
                        z3="0.99323"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.44093"
                        y3="0.05285"
                        z3="0.83117"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.93699"
                        y3="0.72397"
                        z3="-0.76868"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.90671"
                        y3="-0.03977"
                        z3="-1.6493"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.29633"
                        y3="1.49493"
                        z3="0.41448"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.54885"
                        y3="-1.4765"
                        z3="-1.1871"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.67477"
                        y3="0.59553"
                        z3="1.51079"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.26355"
                        y3="-1.61216"
                        z3="0.34231"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.46914"
                        y3="-0.64729"
                        z3="0.16698"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.85333"
                        y3="-0.16548"
                        z3="0.06825"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.80556"
                        y3="-0.92465"
                        z3="-0.67095"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.28452"
                        y3="1.04634"
                        z3="0.68547"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.14282"
                        y3="-0.48929"
                        z3="-0.79292"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.61899"
                        y3="1.47784"
                        z3="0.56102"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.55838"
                        y3="0.71472"
                        z3="-0.17837"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.46735"
                        y3="1.45919"
                        z3="-1.4052"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.71555"
                        y3="0.02493"
                        z3="-0.39564"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.28971"
                        y3="-0.1086"
                        z3="-2.68654"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.9798"
                        y3="0.56533"
                        z3="-1.70246"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.50677"
                        y3="2.1629"
                        z3="0.01666"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.05604"
                        y3="2.14424"
                        z3="0.89597"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.38262"
                        y3="-2.1647"
                        z3="-1.43071"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.6769"
                        y3="-1.82278"
                        z3="-1.7744"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.13476"
                        y3="1.21641"
                        z3="2.24602"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.47679"
                        y3="0.0487"
                        z3="2.04402"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.20329"
                        y3="-1.84318"
                        z3="0.87455"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.57708"
                        y3="-2.46293"
                        z3="0.5274"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.24691"
                        y3="-1.60893"
                        z3="-0.32877"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.49142"
                        y3="-1.86101"
                        z3="-1.15061"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.55355"
                        y3="1.62757"
                        z3="1.25658"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.86025"
                        y3="-1.08827"
                        z3="-1.36585"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.93467"
                        y3="2.41151"
                        z3="1.04152"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.59618"
                        y3="1.05394"
                        z3="-0.2712"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <formula concise="C13H18N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.15249999999997</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/C13H18N2/c1-2-7-11-15(10-6-1)14-12-13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,5,6,11,12,7,8,9,10,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.2/rA:33NN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s1s6;s2;s9;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s14;s15;/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-22863.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=000256053-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">000256053</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000346 0.000081 0.129050 0.030157</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">-1.972876e-05</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">950.1980307799</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="-1.719535"
                                 y3="-0.402856"
                                 z3="0.993227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.440933"
                                 y3="0.052845"
                                 z3="0.831171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.936993"
                                 y3="0.723973"
                                 z3="-0.768678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.906713"
                                 y3="-0.03977"
                                 z3="-1.649304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.296329"
                                 y3="1.494927"
                                 z3="0.414475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.548848"
                                 y3="-1.476501"
                                 z3="-1.187102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.674768"
                                 y3="0.595525"
                                 z3="1.510792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.263549"
                                 y3="-1.612159"
                                 z3="0.342308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.46914"
                                 y3="-0.647291"
                                 z3="0.16698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.85333"
                                 y3="-0.165478"
                                 z3="0.068248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.805561"
                                 y3="-0.924647"
                                 z3="-0.670952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.284521"
                                 y3="1.046339"
                                 z3="0.685471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.14282"
                                 y3="-0.489287"
                                 z3="-0.792923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.618985"
                                 y3="1.477843"
                                 z3="0.561015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.558379"
                                 y3="0.714722"
                                 z3="-0.178365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.46735"
                                 y3="1.459186"
                                 z3="-1.405201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.715551"
                                 y3="0.02493"
                                 z3="-0.39564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.28971"
                                 y3="-0.108597"
                                 z3="-2.68654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.979795"
                                 y3="0.565334"
                                 z3="-1.702464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.50677"
                                 y3="2.162902"
                                 z3="0.01666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.05604"
                                 y3="2.144242"
                                 z3="0.895965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.38262"
                                 y3="-2.164697"
                                 z3="-1.43071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.676897"
                                 y3="-1.822784"
                                 z3="-1.774402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.134764"
                                 y3="1.216406"
                                 z3="2.246019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.476788"
                                 y3="0.048699"
                                 z3="2.044024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.203285"
                                 y3="-1.843183"
                                 z3="0.874547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.577075"
                                 y3="-2.462933"
                                 z3="0.527399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.246905"
                                 y3="-1.608931"
                                 z3="-0.328767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.491424"
                                 y3="-1.861011"
                                 z3="-1.150607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.553552"
                                 y3="1.62757"
                                 z3="1.256581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.860247"
                                 y3="-1.088272"
                                 z3="-1.365851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.934666"
                                 y3="2.41151"
                                 z3="1.04152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.59618"
                                 y3="1.053943"
                                 z3="-0.271198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H18N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.15249999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18N2/c1-2-7-11-15(10-6-1)14-12-13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,5,6,11,12,7,8,9,10,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.2/rA:33NN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s1s6;s2;s9;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 1.367022 0.000000 3.048143 3.902866 0.000000 2.919622 3.498772 1.555726 0.000000 2.534327 3.225914 1.550700 2.601207 0.000000 2.567939 3.294788 2.635168 1.551094 3.457334 0.000000 1.475503 2.397166 2.608773 3.231657 1.548281 3.404083 0.000000 1.477180 2.516576 3.080944 2.617744 3.275031 1.561696 2.531467 0.000000 2.352176 1.326489 4.708485 3.881282 4.339252 3.410188 3.637936 2.903326 0.000000 3.698283 2.427624 5.917720 5.061995 5.421790 4.761707 4.812871 4.372263 1.468970 0.000000 4.849562 3.708313 6.941868 5.862615 6.653236 5.407462 6.091382 5.214906 2.497583 1.424605 0.000000 4.269349 2.904541 6.397320 5.794801 5.605404 5.764782 5.047666 5.279234 2.536301 1.426671 2.448704 0.000000 6.129030 4.893095 8.170432 7.115572 7.793321 6.775573 7.277598 6.602360 3.800303 2.467434 1.411622 2.827909 0.000000 5.676586 4.311211 7.709034 7.055026 6.916888 7.058769 6.425876 6.648319 3.820076 2.461882 2.819816 1.408005 2.444821 0.000000 6.483349 5.142992 8.515862 7.645948 7.915593 7.505444 7.428720 7.226630 4.323912 2.855321 2.450009 2.454916 1.414217 1.418273 0.000000 4.095137 4.815723 1.107690 2.177623 2.164206 3.513755 3.530195 4.164575 5.592668 6.690410 7.688759 7.080192 8.849094 8.321969 9.139099 0.000000 3.329875 4.447269 1.110842 2.201762 2.198037 2.752328 2.850413 3.039234 5.258274 6.587992 7.585817 7.156332 8.882173 8.514143 9.302086 1.771414 0.000000 4.011574 4.529446 2.188685 1.107828 3.491078 2.160637 4.300179 3.533783 4.749918 5.834634 6.471542 6.616373 7.679402 7.797017 8.280175 2.342351 2.701680 0.000000 2.876087 3.008330 2.174338 1.108221 2.660608 2.181401 3.287691 3.000514 3.310976 4.285132 5.117000 4.911007 6.279005 6.107565 6.715126 2.659937 3.079641 1.771572 0.000000 2.855965 3.063242 2.175502 2.790547 1.108084 3.833545 2.171940 3.796879 4.095830 4.943125 6.182769 4.964926 7.204622 6.187932 7.214679 2.522058 3.101553 3.616627 2.405268 0.000000 3.457806 4.176977 2.191432 3.545315 1.109326 4.440785 2.164359 4.198822 5.366687 6.398482 7.678208 6.438355 8.775484 7.711179 8.798064 2.435948 2.568011 4.300801 3.681790 1.781506 0.000000 3.427157 4.322860 3.014968 2.188512 4.099390 1.108212 4.095402 2.168228 4.437476 5.801631 6.356771 6.848756 7.736021 8.139873 8.539256 3.782832 2.764515 2.411076 3.081369 4.646515 4.943062 0.000000 3.110914 3.440146 3.550421 2.169617 4.291963 1.106857 4.199579 2.206578 3.123495 4.313296 4.702838 5.475005 6.050671 6.662933 6.918449 4.323686 3.814243 2.524203 2.408325 4.447728 5.341206 1.773279 0.000000 2.088998 2.494941 3.546677 4.165024 2.186632 4.382868 1.103475 3.411961 3.817864 4.749440 6.123695 4.689809 7.180015 6.001101 7.136350 4.339505 3.880520 5.236380 4.004801 2.450364 2.524842 5.148528 5.060643 0.000000 2.096667 3.269166 2.929006 3.738112 2.186223 3.691542 1.107516 2.669501 4.424708 5.688560 6.912771 6.002802 8.148382 7.388624 8.363403 3.855884 2.736249 4.736874 4.067440 3.085611 2.458632 4.120894 4.617622 1.790355 0.000000 2.071266 3.350730 3.135093 3.116100 3.370950 2.193887 2.575157 1.104425 3.926514 5.388336 6.272042 6.204926 7.653676 7.594135 8.239838 4.207226 2.718487 3.962019 3.733479 4.155697 4.077647 2.334468 3.057320 3.519056 2.240915 0.000000 2.116886 2.777091 4.171978 3.518194 4.316624 2.203839 3.395019 1.108748 2.759249 4.154130 4.796860 5.220335 6.193200 6.521494 6.945458 5.241340 4.109926 4.336522 3.782178 4.745897 5.244728 2.680136 2.391243 4.099050 3.495333 1.774587 0.000000 2.658791 2.140111 4.810506 3.761833 4.768737 2.927544 4.096313 2.598602 1.104493 2.195855 2.670591 3.497287 4.080098 4.657339 4.900081 5.726801 5.224935 4.507521 3.401862 4.682816 5.839659 3.833615 2.415907 4.503821 4.716329 3.661509 2.188434 0.000000 4.945141 4.023556 6.939204 5.718872 6.870945 5.055049 6.309291 4.990039 2.701626 2.183484 1.097966 3.444804 2.176390 3.917779 3.442667 7.714471 7.487806 6.233102 5.116981 6.521988 7.943538 5.888555 4.214912 6.512233 7.033649 6.044111 4.441925 2.403504 0.000000 3.860710 2.576568 5.921507 5.578365 4.924234 5.695308 4.359866 5.089401 2.745573 2.171871 3.434636 1.094674 3.922481 2.184547 3.452730 6.585188 6.678319 6.482258 4.729570 4.279042 5.644866 6.780016 5.614944 3.840797 5.330780 5.900811 5.202379 3.833483 4.341009 0.000000 7.023430 5.850775 9.001793 7.842536 8.739120 7.421412 8.239338 7.344436 4.671815 3.456839 2.175176 3.924137 1.096235 3.440711 2.179916 9.669289 9.688985 8.314192 7.045133 8.170337 9.750135 8.313107 6.590954 8.202885 9.078882 8.402965 6.849321 4.757053 2.500955 5.018683 0.000000 6.316089 4.975280 8.251522 7.749437 7.315777 7.881582 6.870417 7.422714 4.704355 3.452548 3.916297 2.171046 3.438478 1.096482 2.180878 8.802684 9.087764 8.511227 6.776331 6.527192 7.996499 8.977542 7.572866 6.302148 7.843312 8.311476 7.375893 5.625052 5.014260 2.516052 4.347483 0.000000 7.565760 6.218050 9.551846 8.683005 8.929800 8.578083 8.473147 8.322249 5.419662 3.951093 3.444151 3.447080 2.183120 2.186680 1.095774 10.135325 10.363694 9.281402 7.725455 8.183548 9.783474 9.608484 7.964473 8.132052 9.417511 9.334702 8.028808 5.975697 4.348543 4.359587 2.515740 2.515322 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H18N2</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="-1.543512"
                                 y3="-0.299926"
                                 z3="-1.02045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.249184"
                                 y3="-0.527753"
                                 z3="-0.644207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.727182"
                                 y3="-0.256825"
                                 z3="1.105791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.733687"
                                 y3="0.914586"
                                 z3="1.352867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.048693"
                                 y3="-1.55186"
                                 z3="0.588868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.429211"
                                 y3="1.818375"
                                 z3="0.129612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.455322"
                                 y3="-1.445413"
                                 z3="-0.837229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.138941"
                                 y3="1.040838"
                                 z3="-1.193291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.628178"
                                 y3="0.460901"
                                 z3="-0.532971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.029468"
                                 y3="0.178567"
                                 z3="-0.194524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.946127"
                                 y3="1.260498"
                                 z3="-0.057917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.512031"
                                 y3="-1.148491"
                                 z3="0.009041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.298544"
                                 y3="1.027701"
                                 z3="0.272915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.861487"
                                 y3="-1.376811"
                                 z3="0.339672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.765163"
                                 y3="-0.292036"
                                 z3="0.474331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.232693"
                                 y3="-0.497006"
                                 z3="2.061694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.529944"
                                 y3="0.061919"
                                 z3="0.407259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.126206"
                                 y3="1.565232"
                                 z3="2.159013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.784164"
                                 y3="0.489429"
                                 z3="1.734705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.236326"
                                 y3="-1.830539"
                                 z3="1.289045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.779058"
                                 y3="-2.386816"
                                 z3="0.593132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.290956"
                                 y3="2.488225"
                                 z3="-0.062299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.575551"
                                 y3="2.474302"
                                 z3="0.386822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.886371"
                                 y3="-2.3598"
                                 z3="-1.077746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.274464"
                                 y3="-1.344646"
                                 z3="-1.57577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.083326"
                                 y3="0.881802"
                                 z3="-1.743382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.485066"
                                 y3="1.644986"
                                 z3="-1.85418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.365041"
                                 y3="1.52177"
                                 z3="-0.691785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.592261"
                                 y3="2.288192"
                                 z3="-0.213332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.808334"
                                 y3="-1.979935"
                                 z3="-0.099698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.988002"
                                 y3="1.874089"
                                 z3="0.372948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.216796"
                                 y3="-2.402766"
                                 z3="0.49279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.814793"
                                 y3="-0.474867"
                                 z3="0.730395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H18N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.15249999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18N2/c1-2-7-11-15(10-6-1)14-12-13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,5,6,11,12,7,8,9,10,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.2/rA:33NN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s1s6;s2;s9;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3468767 0.2767363 0.2581121</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= 8001 NPrTT= 40272 LenC2= 7305 LenP2D= 24227.</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= 186 RedAO= T EigKep= 1.00D-03 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33.</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">-614.528680012528</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.583169040045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054489027517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.725819561400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142650521355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.209559805574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.516259755826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.736305727287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.526745921713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.800282538458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063976811172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801449803228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001167264770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801698039912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000248236684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801766432397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068392485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801539514279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000226918118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801537704366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001809912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801540018556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002314190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801540005487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801540068268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801540073236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801540073496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801540073527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.801540073524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-614.801540074</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.115384633761e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.328239977893e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.151701943664e+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=154626592.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124948 IEndB=      124948 NGot=   402653184 MDV=   251296101</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   251296101 LenY=   251261064</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=  17391 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652664 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=154511327.</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= 17391 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 7.21D-15 1.00D-09 XBig12= 7.71D+02 2.43D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 2.22D+02 2.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 5.21D-01 6.44D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 1.96D-04 1.19D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 1.85D-08 1.37D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 1.52D-12 9.29D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.21D-15 1.00D-09 XBig12= 6.48D-16 3.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 451 with 102 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 169.18 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">260.795 5.821 148.141 21.148 -2.700 98.590</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">488.135 33.933 285.285 73.007 -3.144 161.458</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">PT1759.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-12T18:03:54.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-14.03876 -14.02041 -9.93439 -9.92669 -9.91203 -9.90399 -9.90071 -9.89593 -9.89425 -9.89411 -9.89389 -9.89281 -9.89270 -9.89184 -9.88658 -0.92205 -0.78071 -0.75626 -0.71725 -0.70492 -0.67300 -0.65977 -0.62138 -0.60539 -0.56990 -0.53694 -0.52229 -0.50916 -0.48063 -0.46061 -0.44931 -0.43060 -0.41869 -0.41037 -0.39531 -0.38322 -0.37459 -0.36675 -0.36257 -0.35833 -0.35598 -0.34747 -0.32524 -0.31976 -0.30322 -0.29559 -0.29319 -0.28851 -0.28512 -0.28023 -0.27473 -0.22651 -0.21254 -0.21197 -0.15798</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.05368 -0.02307 0.02068 0.07346 0.08054 0.08923 0.09555 0.11048 0.11276 0.11727 0.12060 0.12297 0.12931 0.13568 0.13931 0.14287 0.14823 0.15416 0.16175 0.16796 0.17556 0.18213 0.18827 0.19831 0.20512 0.21396 0.22387 0.22973 0.23219 0.23447 0.24488 0.25226 0.26691 0.27150 0.27729 0.28561 0.29061 0.29421 0.30665 0.31162 0.31795 0.32787 0.34276 0.34385 0.34667 0.35805 0.36174 0.36929 0.37395 0.37908 0.38488 0.39638 0.40105 0.40829 0.41476 0.41734 0.41796 0.42494 0.43250 0.44033 0.44099 0.45523 0.47982 0.48982 0.49387 0.51388 0.52050 0.53053 0.53855 0.56735 0.58028 0.59973 0.60927 0.63444 0.64332 0.65351 0.67594 0.70838 0.70937 0.73065 0.75771 0.80710 0.83263 0.87772 0.90193 0.91333 0.91839 0.93634 0.95727 0.96119 0.97319 0.99484 0.99831 1.02975 1.06004 1.07369 1.09066 1.10445 1.10997 1.11792 1.12557 1.13144 1.15420 1.15666 1.18201 1.19741 1.23693 1.24982 1.27904 1.30290 1.34091 1.39248 1.45660 1.49394 1.49712 1.61319 22.31055 22.45907 22.53220 22.53936 22.56895 22.58712 22.62622 22.64487 22.66950 22.67736 22.69403 22.71126 22.79005 31.44828 31.57481</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.080548 -0.017313 -0.365368 -0.386535 -0.386026 -0.403961 -0.377685 -0.429525 -0.379803 0.430129 -0.401474 -0.385221 -0.227070 -0.222013 -0.249219 0.203173 0.184161 0.201696 0.220430 0.217941 0.202261 0.210104 0.214759 0.239683 0.195937 0.222579 0.227280 0.201205 0.215101 0.261626 0.220219 0.219799 0.223677</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.080548 -0.017313 0.021967 0.035590 0.034176 0.020902 0.057935 0.020334 -0.178598 0.430129 -0.186372 -0.123595 -0.006852 -0.002213 -0.025542</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">-1.26381908e+00 4.50753742e-01 7.66891709e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.60795211e+02 5.82056400e+00 1.48141173e+02 2.11480574e+01 -2.69985619e+00 9.85899729e+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">-25.7074 -13.7356 -9.9063 -0.0002 0.0000 0.0006 24.7545 34.8208 68.1037</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">21.5737 34.4224 68.0464 90.6930 132.2634 145.7358 243.5166 260.0377 269.5429 290.5464 319.4662 354.7884 357.0632 405.9007 446.1808 480.2699 503.4246 524.4131 585.8986 614.4790 620.9956 698.7412 730.9547 747.9552 765.3697 790.1356 838.3681 846.0914 849.5998 870.3006 872.7302 898.1114 921.9183 959.1508 973.7278 975.8892 985.2272 994.4986 1000.1531 1021.8106 1049.2732 1070.3863 1088.0485 1098.3248 1130.9652 1168.0698 1169.8127 1179.4687 1184.0508 1217.3249 1236.3320 1241.0827 1265.1471 1287.7083 1312.1866 1317.0249 1327.5583 1334.4217 1339.6869 1348.9131 1354.9126 1358.5290 1377.7858 1398.8685 1435.4282 1447.9913 1454.0106 1462.8585 1465.4015 1472.4630 1477.1358 1483.9774 1553.6053 1585.2132 1610.6106 2958.7406 2970.3044 2971.8624 2976.7463 2985.8828 2988.4254 3018.8403 3020.3075 3025.9105 3033.6361 3038.9664 3058.1028 3073.8202 3108.2884 3121.9279 3135.1168 3152.6623 3163.9352</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">3.6510 3.5914 3.3084 3.5902 3.1240 2.3495 3.6436 2.9537 2.7432 2.7048 2.7842 4.0233 2.7786 2.8584 2.2799 2.0442 2.6902 3.0284 3.5255 5.5701 4.7678 1.7219 1.3235 2.6787 1.7890 2.7781 2.5180 1.2972 1.8321 1.8695 2.1979 1.8794 1.5227 2.1315 1.9862 1.3739 6.2277 1.3242 2.0155 2.1328 2.0799 1.8116 1.8444 1.9083 2.1409 1.1205 1.4502 1.1223 1.6380 1.5547 1.2946 1.8507 1.2359 1.3963 1.3649 1.3954 1.3032 1.3627 1.3994 1.3482 1.3382 1.3950 3.5575 2.3712 2.2992 1.0920 1.0885 1.0935 1.0869 1.0880 1.1993 2.1296 5.8761 5.7299 6.1222 1.0630 1.0619 1.0606 1.0615 1.0648 1.0662 1.0932 1.0916 1.0953 1.1003 1.1011 1.1006 1.1005 1.0868 1.0862 1.0924 1.0954 1.0998</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0010 0.0025 0.0090 0.0174 0.0322 0.0294 0.1273 0.1177 0.1174 0.1345 0.1674 0.2984 0.2087 0.2775 0.2674 0.2778 0.4017 0.4907 0.7131 1.2392 1.0833 0.4953 0.4166 0.8829 0.6174 1.0219 1.0428 0.5471 0.7792 0.8343 0.9863 0.8932 0.7625 1.1553 1.1096 0.7709 3.5616 0.7716 1.1878 1.3120 1.3492 1.2229 1.2865 1.3563 1.6134 0.9007 1.1693 0.9198 1.3531 1.3574 1.1659 1.6795 1.1655 1.3642 1.3846 1.4260 1.3533 1.4296 1.4798 1.4453 1.4474 1.5169 3.9789 2.7339 2.7912 1.3490 1.3558 1.3787 1.3752 1.3898 1.5418 2.7631 8.3565 8.4835 9.3571 5.4830 5.5201 5.5189 5.5417 5.5934 5.6103 5.8701 5.8669 5.9087 5.9663 5.9913 6.0643 6.1265 6.1863 6.2374 6.3264 6.4149 6.4867</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.5517 0.0158 0.3347 1.4475 1.1635 1.9761 0.9388 1.6787 6.5422 1.8503 3.4546 5.6446 0.4568 0.0459 0.4186 5.7209 12.3316 24.9329 6.2513 3.1865 7.6148 50.8023 8.5573 3.4224 38.1465 5.9700 11.9218 5.0328 3.8480 21.7956 18.0902 34.1499 17.4408 6.3593 1.5307 0.0612 3.1437 1.1167 17.6199 9.3924 3.4559 40.9455 12.9167 50.4895 21.0090 3.0798 19.0150 0.1325 14.2129 18.2582 0.6593 4.2253 0.4769 7.6051 15.0720 1.3983 2.0905 0.1687 8.3230 2.0698 38.5245 1.2453 18.7741 68.7650 18.7617 6.4292 8.8660 10.3178 8.8683 21.9967 23.4736 1.3980 202.7382 36.8441 17.1693 34.9460 38.0702 3.6634 38.3782 54.6630 66.1998 33.4322 66.9750 45.8353 49.4868 59.7957 63.3973 26.4941 14.5799 0.4358 34.5161 33.6435 22.8314</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9207">-0.04 0.00 -0.11 -0.04 0.00 -0.09 0.20 -0.01 0.14 0.24 -0.01 0.00 0.13 -0.01 0.03 0.04 0.00 -0.04 -0.05 0.02 -0.04 -0.03 0.01 -0.06 -0.04 0.00 -0.08 -0.06 0.00 -0.03 -0.07 0.00 0.03 -0.06 0.00 -0.02 -0.08 0.00 0.10 -0.08 0.00 0.05 -0.09 0.01 0.11 0.35 -0.02 0.22 0.10 -0.01 0.27 0.35 -0.02 0.06 0.30 -0.01 -0.15 0.21 -0.03 -0.08 0.12 0.00 0.11 -0.04 -0.07 0.05 0.01 0.07 -0.13 -0.10 0.01 -0.13 -0.13 0.07 0.06 -0.06 0.03 -0.03 -0.05 0.01 -0.09 -0.04 0.00 -0.09 -0.07 0.00 0.02 -0.05 0.00 -0.06 -0.09 0.01 0.14 -0.08 0.00 0.06 -0.10 0.01 0.16 0.00 -0.05 0.02 0.00 -0.04 0.02 -0.01 0.07 0.01 -0.02 0.09 -0.05 -0.01 0.04 0.08 -0.02 0.02 -0.10 0.00 -0.03 0.08 0.01 -0.05 -0.05 -0.01 -0.03 0.04 0.00 -0.02 0.01 -0.05 0.01 0.20 0.06 -0.03 -0.20 -0.05 0.02 0.18 0.07 -0.01 -0.22 0.02 0.01 -0.03 -0.01 0.12 0.03 -0.01 0.02 0.00 -0.02 0.13 -0.09 -0.01 0.12 -0.03 0.00 0.08 0.10 0.00 0.04 0.13 -0.04 -0.01 -0.15 -0.04 0.06 -0.13 -0.01 -0.05 0.12 0.00 -0.07 0.07 0.03 -0.07 -0.08 0.04 -0.09 -0.06 -0.03 -0.03 0.08 -0.10 0.01 0.36 0.11 -0.04 -0.35 -0.09 0.04 0.33 0.12 -0.02 -0.39 0.02 0.02 -0.04 -0.02 -0.05 -0.01 -0.02 -0.11 -0.02 -0.04 0.10 -0.04 0.10 -0.03 0.04 -0.17 0.04 -0.06 0.21 -0.02 0.08 -0.09 0.00 -0.03 0.05 -0.01 0.05 -0.02 -0.11 -0.03 -0.01 -0.06 -0.02 -0.08 0.00 -0.02 0.07 -0.03 -0.01 -0.07 0.09 0.01 0.08 0.06 0.02 0.01 0.12 0.03 -0.11 0.12 -0.07 0.03 0.23 -0.06 0.18 -0.03 0.07 0.05 -0.17 0.02 -0.24 -0.08 -0.02 -0.27 0.12 -0.12 0.31 0.13 0.13 0.32 -0.16 0.09 -0.12 -0.03 0.01 -0.05 0.03 -0.07 -0.01 0.05 0.13 0.02 -0.04 0.00 -0.02 -0.11 -0.05 -0.14 -0.02 -0.03 0.12 -0.07 -0.01 -0.12 0.13 0.01 0.14 0.09 0.03 0.01 0.19 0.05 0.00 0.00 -0.01 -0.04 -0.03 0.10 0.06 0.00 0.02 0.11 -0.02 -0.07 -0.04 -0.01 -0.07 -0.06 0.01 -0.08 -0.06 0.03 -0.07 0.06 0.02 -0.06 -0.05 -0.03 0.22 -0.04 -0.02 0.18 -0.05 -0.01 0.08 0.00 -0.01 0.14 0.00 0.02 -0.11 0.04 0.01 -0.03 0.05 0.02 -0.18 0.15 0.00 0.06 0.00 0.04 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                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.15249999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18N2/c1-2-7-11-15(10-6-1)14-12-13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,5,6,11,12,7,8,9,10,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.2/rA:33NN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s1s6;s2;s9;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
