<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000070768</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jun-2017</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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.9736"
                        y3="-0.0306"
                        z3="0.0059"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.8272"
                        y3="-1.2137"
                        z3="0.0007"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.7641"
                        y3="1.1953"
                        z3="0.0168"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.2186"
                        y3="-0.6643"
                        z3="-0.2995"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.1799"
                        y3="0.7194"
                        z3="0.3277"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.3844"
                        y3="-0.0659"
                        z3="0.0023"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.0789"
                        y3="1.2774"
                        z3="-0.0048"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.5595"
                        y3="1.2068"
                        z3="-0.3867"/>
                  <atom elementType="C" id="a9" x3="3.2551" y3="0.0610" z3="0.3369"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.5922"
                        y3="-1.2756"
                        z3="0.0074"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.0935"
                        y3="-1.2098"
                        z3="-0.0066"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.8080"
                        y3="-1.6963"
                        z3="0.9847"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.5437"
                        y3="-1.9426"
                        z3="-0.7662"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.7344"
                        y3="1.6722"
                        z3="-0.9698"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.4349"
                        y3="1.9120"
                        z3="0.7765"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.0148"
                        y3="-1.2945"
                        z3="0.1061"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.3650"
                        y3="-0.5791"
                        z3="-1.3831"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.9454"
                        y3="1.3904"
                        z3="-0.0717"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.3220"
                        y3="0.6417"
                        z3="1.4124"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.6034"
                        y3="1.9643"
                        z3="-0.7147"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.9906"
                        y3="1.7237"
                        z3="0.9942"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.6551"
                        y3="1.0660"
                        z3="-1.4710"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.0486"
                        y3="2.1571"
                        z3="-0.1444"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.2132"
                        y3="0.2356"
                        z3="1.4196"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.3151"
                        y3="0.0265"
                        z3="0.0612"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.9172"
                        y3="-2.0243"
                        z3="0.7389"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.9298"
                        y3="-1.6221"
                        z3="-0.9767"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.5979"
                        y3="-2.1764"
                        z3="-0.0183"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
               </bondArray>
               <formula concise="C 10 H 17 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">134.1137</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/C10H17N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h6H,1-5,7-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,4,5,11,7,2,3,6,1/E:(4,5)(8,9)/CRV:6.3,10.3/rA:28NCCCCC3CCCCC3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s9;s6s10;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;/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-7063.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=000070768.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000070768</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 3 6 4 12 13 5 14 15 5 16 17 18 19 7 11 8 20 21 9 22 23 10 24 25 11 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4589 1.4587 1.3585 1.5258 1.0961 1.0954 1.5257 1.0962 1.0951 1.5197 1.0934 1.0968 1.0935 1.0967 1.5122 1.3459 1.5307 1.0963 1.0977 1.5233 1.0976 1.0959 1.5279 1.0975 1.0958 1.5002 1.096 1.0966 1.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 3 1 1 1 4 4 12 1 1 1 5 5 14 2 2 2 5 5 16 3 3 3 4 4 18 1 1 7 6 6 6 8 8 20 7 7 7 9 9 22 8 8 8 10 10 24 9 9 9 11 11 26 6 6 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">3 6 6 4 12 13 12 13 13 5 14 15 14 15 15 5 16 17 16 17 17 4 18 19 18 19 19 7 11 11 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 10 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">111.3754 124.3202 124.3044 104.0202 110.0958 112.9985 110.5566 109.7482 109.3294 104.0206 110.133 113.0975 110.1359 109.9838 109.3601 102.9106 112.5521 110.1265 112.9682 109.9029 108.3044 102.9173 112.569 110.1137 112.9631 109.9001 108.3013 115.8508 123.2839 120.8627 113.8553 111.1256 108.6592 106.6711 108.8819 107.4381 110.9703 109.6726 109.6661 109.4521 110.0862 106.9052 110.9439 109.3617 110.2365 109.5941 109.748 106.8666 113.395 108.9651 109.6565 109.4156 108.2426 106.9666 124.3017 121.062 114.6351</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">3 3 3 6 6 6 2 2 2 6 6 6 2 2 3 3 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 1 1 1 11 11 11 1 1 7 7 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">4 12 13 4 12 13 5 14 15 5 14 15 7 11 7 11 5 16 17 5 16 17 5 16 17 4 18 19 4 18 19 4 18 19 3 18 19 3 18 19 3 18 19 8 20 21 8 20 21 10 28 10 28 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 6 28 6 28 6 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">12.0283 -106.444 130.9962 -168.0283 73.4995 -49.0604 12.0674 -105.9316 131.3713 -167.8761 74.125 -48.5721 179.4237 0.0026 -0.6401 179.9389 -31.2029 -153.1194 85.9249 86.9526 -34.9639 -155.9196 -152.3684 85.7152 -35.2406 -31.2293 -153.1528 85.893 86.7676 -35.1559 -156.1101 -152.6323 85.4442 -35.5101 38.4725 160.1292 -78.8011 160.1072 -78.2362 42.8335 -78.8137 42.843 163.9126 -164.3308 -43.8576 74.1485 15.1054 135.5786 -106.4153 -179.1613 0.4251 1.4456 -178.968 -44.8518 76.1973 -166.692 -167.7942 -46.7451 70.3656 76.5452 -162.4057 -45.295 58.6708 -62.3334 -179.5474 -62.5081 176.4876 59.2737 -179.7348 59.2609 -57.953 -42.1432 -164.2608 78.9695 78.7239 -43.3937 -160.1634 -164.2103 73.6722 -43.0976 12.5292 -167.0811 134.3957 -45.2145 -109.3755 71.0143</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5050 NPrTT= 25035 LenC2= 4844 LenP2D= 16908.</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= 144 RedAO= T EigKep= 1.44D-03 NBF= 144</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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 8 out of a maximum of 168</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="78">0.00149 0.00422 0.00587 0.00667 0.01049 0.01269 0.01451 0.01783 0.02041 0.02656 0.03008 0.03070 0.03184 0.04181 0.04414 0.04668 0.04982 0.04989 0.05308 0.05334 0.05737 0.05809 0.06054 0.06068 0.06255 0.06362 0.06862 0.06969 0.07358 0.07970 0.08062 0.08261 0.08507 0.08875 0.09398 0.09454 0.09500 0.10142 0.11288 0.11733 0.12181 0.15933 0.18598 0.19043 0.20959 0.22270 0.23173 0.25239 0.28093 0.28468 0.28755 0.28904 0.29184 0.29595 0.30506 0.31787 0.32956 0.33853 0.33948 0.33955 0.33980 0.34018 0.34023 0.34054 0.34093 0.34105 0.34137 0.34158 0.34177 0.34225 0.34353 0.34460 0.34749 0.35704 0.36109 0.39678 0.52876 0.58112</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.02881789D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00176058 0.00000407 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000218 0.00000099 0.00000099</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="172">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="172">2.78576 2.79349 2.65187 2.92525 2.10310 2.09755 2.92582 2.10532 2.09007 2.93014 2.08492 2.08969 2.08548 2.08957 2.88862 2.60330 2.91972 2.09385 2.09933 2.91681 2.09467 2.09283 2.92218 2.09524 2.09247 2.87277 2.09702 2.10434 2.07243 1.96071 2.12834 2.19404 1.81915 1.93448 1.93718 1.95351 1.95398 1.86707 1.80350 1.95605 1.95138 1.92675 1.95194 1.87531 1.80539 1.96128 1.92021 1.97201 1.91892 1.88543 1.79936 1.96122 1.91740 1.97431 1.92094 1.88951 2.02187 2.14094 2.12034 1.96310 1.91658 1.90877 1.90958 1.90951 1.85305 1.93477 1.90915 1.91192 1.90185 1.93552 1.86932 1.91955 1.90459 1.93037 1.91213 1.92500 1.87146 1.96164 1.91202 1.90239 1.91490 1.92691 1.84212 2.16060 2.08975 2.03284 0.12463 -1.97989 2.23111 -3.00279 1.17588 -0.89631 0.27717 -1.79721 2.37916 -2.87924 1.32957 -0.77725 3.10802 -0.04283 -0.01742 3.11491 -0.47412 -2.60657 1.57510 1.61761 -0.51484 -2.61636 -2.56932 1.58142 -0.52010 -0.56113 -2.69251 1.48595 1.53343 -0.59795 -2.70268 -2.66274 1.48906 -0.61566 0.64125 2.76380 -1.40333 2.76652 -1.39411 0.72194 -1.40887 0.71369 2.82974 -2.87785 -0.74687 1.27998 0.27289 2.40387 -1.85246 -3.12281 0.01910 0.00901 -3.13227 -0.81520 1.28241 -2.95675 -2.95014 -0.85253 1.19149 1.30973 -2.87585 -0.83182 1.09021 -1.00775 -3.06244 -1.01174 -3.10970 1.11879 -3.06517 1.12005 -0.93464 -0.78967 -2.92322 1.35235 1.30373 -0.82982 -2.83744 -2.92338 1.22625 -0.78136 0.25799 -2.88391 2.38991 -0.75199 -1.87016 1.27113</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="172">0.00001 0.00000 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="172">0.00026 0.00010 0.00005 0.00011 0.00001 0.00006 -0.00003 0.00010 -0.00003 -0.00008 0.00000 0.00008 0.00002 0.00005 -0.00002 0.00003 0.00001 0.00017 0.00004 -0.00013 -0.00002 0.00009 0.00007 -0.00002 0.00009 0.00003 0.00012 0.00001 0.00004 -0.00007 -0.00014 0.00017 0.00004 -0.00022 0.00014 0.00031 -0.00020 -0.00007 -0.00030 0.00008 -0.00014 0.00008 0.00024 0.00005 0.00015 0.00004 -0.00030 0.00018 -0.00014 0.00004 -0.00009 0.00001 -0.00024 0.00006 0.00012 0.00012 0.00004 -0.00001 -0.00004 -0.00001 0.00004 -0.00002 -0.00013 0.00029 -0.00017 0.00014 -0.00018 -0.00010 0.00000 0.00006 0.00008 0.00003 0.00012 -0.00018 0.00008 -0.00004 0.00000 0.00006 0.00000 0.00012 -0.00021 0.00013 -0.00011 0.00008 0.00006 -0.00014 -0.00257 -0.00284 -0.00271 0.00060 0.00033 0.00046 0.00255 0.00260 0.00258 -0.00076 -0.00072 -0.00073 0.00076 0.00032 0.00438 0.00394 0.00146 0.00112 0.00125 0.00139 0.00104 0.00117 0.00137 0.00103 0.00116 -0.00148 -0.00151 -0.00150 -0.00152 -0.00155 -0.00154 -0.00126 -0.00128 -0.00127 0.00006 0.00005 0.00033 0.00032 0.00030 0.00058 0.00039 0.00038 0.00066 -0.00106 -0.00120 -0.00140 -0.00062 -0.00077 -0.00097 0.00156 0.00066 0.00110 0.00019 0.00009 0.00007 -0.00001 0.00015 0.00012 0.00005 0.00026 0.00024 0.00016 -0.00012 -0.00030 -0.00027 0.00002 -0.00017 -0.00013 -0.00011 -0.00030 -0.00026 0.00057 0.00079 0.00085 0.00078 0.00101 0.00107 0.00080 0.00102 0.00109 -0.00104 -0.00016 -0.00115 -0.00027 -0.00133 -0.00045</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="172">-0.00006 -0.00008 0.00003 0.00012 -0.00008 0.00002 -0.00006 0.00002 -0.00004 -0.00007 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00005 -0.00003 -0.00006 0.00000 0.00000 0.00003 -0.00005 -0.00004 0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00009 0.00005 0.00000 0.00008 -0.00016 -0.00006 0.00015 -0.00004 0.00002 0.00002 0.00007 -0.00010 -0.00001 -0.00002 0.00004 0.00012 0.00005 0.00009 -0.00007 -0.00012 -0.00006 -0.00012 0.00012 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00006 0.00001 0.00000 -0.00001 0.00002 0.00005 -0.00008 0.00004 0.00006 0.00002 -0.00002 -0.00002 -0.00005 -0.00002 0.00008 -0.00005 0.00003 0.00001 0.00000 -0.00008 0.00001 0.00007 -0.00001 0.00002 -0.00001 -0.00004 0.00005 -0.00136 -0.00151 -0.00140 0.00130 0.00115 0.00126 0.00126 0.00123 0.00119 -0.00152 -0.00155 -0.00158 -0.00076 -0.00100 0.00227 0.00203 0.00087 0.00085 0.00084 0.00081 0.00080 0.00078 0.00092 0.00090 0.00089 -0.00062 -0.00063 -0.00072 -0.00053 -0.00054 -0.00063 -0.00050 -0.00051 -0.00060 -0.00019 -0.00011 -0.00010 -0.00009 -0.00001 0.00000 -0.00031 -0.00023 -0.00022 -0.00024 -0.00030 -0.00023 0.00000 -0.00006 0.00001 0.00051 0.00034 0.00025 0.00009 -0.00020 -0.00020 -0.00016 -0.00016 -0.00016 -0.00012 -0.00023 -0.00023 -0.00019 0.00021 0.00030 0.00026 0.00019 0.00029 0.00024 0.00021 0.00031 0.00026 0.00001 -0.00001 0.00001 -0.00007 -0.00009 -0.00007 -0.00007 -0.00009 -0.00007 -0.00024 -0.00009 -0.00030 -0.00014 -0.00024 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="172">0.00020 0.00002 0.00008 0.00023 -0.00007 0.00009 -0.00009 0.00012 -0.00007 -0.00015 -0.00002 0.00006 0.00003 0.00002 -0.00005 -0.00002 -0.00002 0.00011 0.00004 -0.00012 0.00001 0.00004 0.00004 -0.00001 0.00005 0.00001 0.00009 0.00000 0.00003 -0.00016 -0.00010 0.00016 0.00012 -0.00037 0.00007 0.00046 -0.00024 -0.00005 -0.00028 0.00015 -0.00024 0.00006 0.00022 0.00009 0.00027 0.00009 -0.00020 0.00011 -0.00025 -0.00003 -0.00021 0.00013 -0.00025 0.00008 0.00009 0.00013 0.00006 -0.00004 -0.00003 -0.00007 0.00004 -0.00002 -0.00014 0.00031 -0.00012 0.00006 -0.00014 -0.00004 0.00002 0.00004 0.00006 -0.00002 0.00011 -0.00010 0.00003 -0.00002 0.00001 0.00006 -0.00008 0.00013 -0.00014 0.00012 -0.00009 0.00007 0.00002 -0.00009 -0.00393 -0.00435 -0.00410 0.00190 0.00147 0.00172 0.00381 0.00383 0.00378 -0.00228 -0.00227 -0.00232 0.00001 -0.00068 0.00665 0.00597 0.00233 0.00197 0.00208 0.00220 0.00184 0.00196 0.00229 0.00193 0.00205 -0.00211 -0.00214 -0.00222 -0.00206 -0.00209 -0.00217 -0.00176 -0.00179 -0.00187 -0.00013 -0.00006 0.00023 0.00022 0.00029 0.00058 0.00008 0.00015 0.00044 -0.00130 -0.00150 -0.00163 -0.00062 -0.00082 -0.00095 0.00207 0.00100 0.00135 0.00028 -0.00011 -0.00014 -0.00017 -0.00002 -0.00004 -0.00008 0.00003 0.00001 -0.00003 0.00009 0.00000 -0.00001 0.00021 0.00012 0.00011 0.00011 0.00001 0.00000 0.00058 0.00078 0.00086 0.00072 0.00092 0.00100 0.00073 0.00093 0.00101 -0.00129 -0.00025 -0.00145 -0.00041 -0.00158 -0.00054</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="172">2.78596 2.79350 2.65195 2.92548 2.10303 2.09764 2.92573 2.10544 2.09001 2.92999 2.08491 2.08976 2.08551 2.08960 2.88857 2.60328 2.91970 2.09396 2.09937 2.91669 2.09469 2.09287 2.92222 2.09523 2.09252 2.87277 2.09712 2.10434 2.07246 1.96055 2.12824 2.19420 1.81927 1.93411 1.93725 1.95397 1.95374 1.86702 1.80322 1.95620 1.95114 1.92681 1.95215 1.87540 1.80566 1.96137 1.92000 1.97212 1.91867 1.88540 1.79915 1.96135 1.91715 1.97439 1.92103 1.88965 2.02192 2.14091 2.12031 1.96303 1.91662 1.90874 1.90943 1.90982 1.85294 1.93483 1.90901 1.91188 1.90187 1.93555 1.86938 1.91953 1.90470 1.93027 1.91216 1.92498 1.87147 1.96170 1.91195 1.90252 1.91476 1.92703 1.84203 2.16067 2.08977 2.03275 0.12070 -1.98425 2.22700 -3.00089 1.17735 -0.89459 0.28098 -1.79338 2.38294 -2.88152 1.32730 -0.77956 3.10803 -0.04351 -0.01077 3.12087 -0.47179 -2.60460 1.57718 1.61981 -0.51300 -2.61441 -2.56703 1.58335 -0.51806 -0.56324 -2.69465 1.48373 1.53137 -0.60004 -2.70485 -2.66450 1.48727 -0.61754 0.64112 2.76374 -1.40310 2.76674 -1.39383 0.72252 -1.40878 0.71384 2.83018 -2.87915 -0.74837 1.27835 0.27226 2.40304 -1.85342 -3.12074 0.02010 0.01036 -3.13199 -0.81532 1.28227 -2.95692 -2.95016 -0.85258 1.19142 1.30976 -2.87584 -0.83185 1.09030 -1.00775 -3.06246 -1.01153 -3.10958 1.11890 -3.06507 1.12006 -0.93464 -0.78909 -2.92244 1.35321 1.30444 -0.82891 -2.83644 -2.92265 1.22718 -0.78035 0.25671 -2.88416 2.38847 -0.75240 -1.87173 1.27059</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">0.000060 0.000009 0.008933 0.001760</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">-3.476115e-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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 3 6 4 12 13 5 14 15 5 16 17 18 19 7 11 8 20 21 9 22 23 10 24 25 11 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4742 1.4783 1.4033 1.548 1.1129 1.11 1.5483 1.1141 1.106 1.5506 1.1033 1.1058 1.1036 1.1058 1.5286 1.3776 1.5451 1.108 1.1109 1.5435 1.1085 1.1075 1.5464 1.1088 1.1073 1.5202 1.1097 1.1136 1.0967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 3 1 1 1 4 4 12 1 1 1 5 5 14 2 2 2 5 5 16 3 3 3 4 4 18 1 1 7 6 6 6 8 8 20 7 7 7 9 9 22 8 8 8 10 10 24 9 9 9 11 11 26 6 6 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">3 6 6 4 12 13 12 13 13 5 14 15 14 15 15 5 16 17 16 17 17 4 18 19 18 19 19 7 11 11 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 10 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">112.3403 121.9447 125.7094 104.2295 110.8377 110.9921 111.9279 111.9547 106.9753 103.3328 112.0732 111.8059 110.3946 111.8376 107.4473 103.441 112.3729 110.0197 112.9876 109.946 108.0271 103.0958 112.3696 109.8588 113.1197 110.0616 108.2612 115.8445 122.667 121.4863 112.4774 109.8118 109.3642 109.4106 109.4067 106.1722 110.8541 109.3862 109.5448 108.968 110.8969 107.1039 109.9822 109.1252 110.6018 109.5569 110.2943 107.2269 112.3935 109.5509 108.9992 109.7157 110.4037 105.5456 123.7931 119.734 116.4729</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">3 3 3 6 6 6 2 2 2 6 6 6 2 2 3 3 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 1 1 1 11 11 11 1 1 7 7 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">4 12 13 4 12 13 5 14 15 5 14 15 7 11 7 11 5 16 17 5 16 17 5 16 17 4 18 19 4 18 19 4 18 19 3 18 19 3 18 19 3 18 19 8 20 21 8 20 21 10 28 10 28 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 6 28 6 28 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">7.1406 -113.4395 127.833 -172.0473 67.3727 -51.3548 15.8807 -102.9724 136.3158 -164.968 76.1789 -44.5329 178.0765 -2.4542 -0.9983 178.471 -27.1649 -149.3453 90.2465 92.6821 -29.4983 -149.9065 -147.2111 90.6084 -29.7998 -32.1504 -154.2696 85.1386 87.8589 -34.2603 -154.8521 -152.5639 85.317 -35.2748 36.7408 158.3542 -80.405 158.5098 -79.8769 41.3639 -80.7221 40.8912 162.132 -164.8886 -42.7924 73.3377 15.6353 137.7314 -106.1384 -178.9238 1.0944 0.5162 -179.4656 -46.7078 73.4764 -169.4094 -169.0308 -48.8466 68.2676 75.0418 -164.7741 -47.6599 62.4645 -57.7399 -175.465 -57.9685 -178.1729 64.102 -175.6215 64.1741 -53.5509 -45.2447 -167.488 77.484 74.698 -47.5452 -162.5732 -167.4976 70.2591 -44.7689 14.782 -165.2356 136.9319 -43.0858 -107.1521</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.9736"
                                 y3="-0.0306"
                                 z3="0.0059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.8272"
                                 y3="-1.2137"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.7641"
                                 y3="1.1953"
                                 z3="0.0168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.2186"
                                 y3="-0.6643"
                                 z3="-0.2995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.1799"
                                 y3="0.7194"
                                 z3="0.3277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.3844"
                                 y3="-0.0659"
                                 z3="0.0023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.0789"
                                 y3="1.2774"
                                 z3="-0.0048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.5595"
                                 y3="1.2068"
                                 z3="-0.3867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="3.2551" y3="0.0610" z3="0.3369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.5922"
                                 y3="-1.2756"
                                 z3="0.0074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.0935"
                                 y3="-1.2098"
                                 z3="-0.0066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.8080"
                                 y3="-1.6963"
                                 z3="0.9847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.5437"
                                 y3="-1.9426"
                                 z3="-0.7662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.7344"
                                 y3="1.6722"
                                 z3="-0.9698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.4349"
                                 y3="1.9120"
                                 z3="0.7765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.0148"
                                 y3="-1.2945"
                                 z3="0.1061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.3650"
                                 y3="-0.5791"
                                 z3="-1.3831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.9454"
                                 y3="1.3904"
                                 z3="-0.0717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.3220"
                                 y3="0.6417"
                                 z3="1.4124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.6034"
                                 y3="1.9643"
                                 z3="-0.7147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.9906"
                                 y3="1.7237"
                                 z3="0.9942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.6551"
                                 y3="1.0660"
                                 z3="-1.4710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.0486"
                                 y3="2.1571"
                                 z3="-0.1444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.2132"
                                 y3="0.2356"
                                 z3="1.4196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.3151"
                                 y3="0.0265"
                                 z3="0.0612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.9172"
                                 y3="-2.0243"
                                 z3="0.7389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.9298"
                                 y3="-1.6221"
                                 z3="-0.9767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.5979"
                                 y3="-2.1764"
                                 z3="-0.0183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 17 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">134.1137</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H17N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h6H,1-5,7-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,4,5,11,7,2,3,6,1/E:(4,5)(8,9)/CRV:6.3,10.3/rA:28NCCCCC3CCCCC3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s9;s6s10;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.458899 0.000000 1.458712 2.409880 0.000000 2.352630 1.525764 2.381959 0.000000 2.352406 2.381932 1.525657 1.519705 0.000000 1.358463 2.491711 2.491363 3.664802 3.664262 0.000000 2.433872 3.827666 2.844267 4.724992 4.308050 1.512229 0.000000 3.764052 5.025140 4.342403 6.074130 5.804191 2.549931 1.530689 0.000000 4.242624 5.250492 5.155722 6.545216 6.468601 2.892919 2.516393 1.523258 0.000000 3.776898 4.419839 5.008272 5.850921 6.115534 2.517495 2.967833 2.513701 1.527909 0.000000 2.379826 2.920712 3.735095 4.356325 4.700587 1.345886 2.487244 2.851945 2.530897 1.500209 0.000000 2.104478 1.096142 3.049608 2.168867 2.854709 2.903434 4.261009 5.420681 5.398401 4.527015 3.104523 0.000000 2.139368 1.095355 3.241617 2.158043 3.310591 2.798243 4.222104 5.186424 5.315988 4.260166 2.840565 1.787783 0.000000 2.104836 3.046129 1.096219 2.848049 2.163517 2.907797 3.000291 4.358231 5.403567 5.325778 4.150987 3.895161 3.625548 0.000000 2.140167 3.244344 1.095069 3.313108 2.160727 2.796663 2.707829 4.219665 5.061181 5.193250 4.092883 3.633508 4.153276 1.787951 0.000000 3.294902 2.191628 3.357488 1.093434 2.191337 4.568719 5.707254 7.051296 7.398790 6.607764 5.110245 2.409014 2.699496 3.893468 4.169768 0.000000 2.819391 2.163897 2.769674 1.096759 2.155737 4.029976 5.009446 6.267532 6.869778 6.156853 4.708583 3.046122 2.357293 2.810342 3.820306 1.775318 0.000000 3.294975 3.357581 2.191795 2.191329 1.093504 4.568748 5.026016 6.515110 7.333584 7.060738 5.670608 3.900279 4.166459 2.403022 2.700763 2.691676 2.436301 0.000000 2.818725 2.769446 2.163614 2.155674 1.096724 4.028211 4.666957 6.176418 6.689705 6.373996 4.993822 2.818043 3.819327 3.042578 2.362028 2.436239 3.050741 1.775312 0.000000 2.643070 4.064394 2.594515 4.657211 4.117005 2.164200 1.096307 2.123139 3.429275 3.869587 3.288847 4.701362 4.458313 2.369748 2.526080 5.711503 4.760655 4.629729 4.656457 0.000000 2.812897 4.189911 2.970335 5.009348 4.341188 2.134013 1.097717 2.153025 2.885234 3.540437 3.101227 4.419123 4.792018 3.359401 2.442519 5.912046 5.470438 5.060764 4.465886 1.768658 0.000000 4.068320 5.239651 4.664718 6.234316 6.115773 2.933920 2.163062 1.097575 2.153724 2.769966 3.124472 5.794827 5.213285 4.459416 4.742897 7.248915 6.241449 6.754989 6.649793 2.363981 3.046365 0.000000 4.581126 5.929315 4.910512 6.874747 6.409686 3.472925 2.161730 1.095901 2.160539 3.466233 3.895821 6.301597 6.187358 4.877858 4.583656 7.865616 7.082050 7.036274 6.730870 2.518217 2.391571 1.762160 0.000000 4.427042 5.433174 5.259504 6.718123 6.503694 3.178325 2.769386 2.152504 1.097488 2.159554 2.935363 5.397576 5.670130 5.679067 4.982843 7.504030 7.196637 7.402911 6.547809 3.788759 2.708387 3.058857 2.483013 0.000000 5.289297 6.266547 6.190698 7.573899 7.531677 3.932227 3.470173 2.162372 1.095811 2.160265 3.451339 6.427538 6.235983 6.353561 6.093379 8.434115 7.838156 8.373395 7.780071 4.258381 3.847503 2.486724 2.487117 1.761578 0.000000 4.432883 4.869429 5.727288 6.369923 6.698627 3.285268 3.851449 3.440194 2.150408 1.096024 2.131915 4.742944 4.708676 6.182326 5.868275 6.998976 6.786569 7.707952 6.818268 4.834827 4.221904 3.808190 4.275698 2.378680 2.572777 0.000000 4.328384 4.873515 5.563945 6.259297 6.671770 3.139946 3.574566 2.913400 2.159674 1.096581 2.117329 5.128289 4.489903 5.710273 5.883382 7.036139 6.393553 7.560592 7.065238 4.282878 4.340429 2.746939 3.871587 3.045262 2.390434 1.762160 0.000000 2.659822 2.609265 4.116872 4.114753 4.772541 2.121371 3.487159 3.928057 3.491824 2.188455 1.086311 2.650445 2.280453 4.599641 4.634544 4.697896 4.485379 5.776373 5.035296 4.198857 4.048475 4.105553 4.980066 3.837329 4.321651 2.444512 2.581383 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.7713232 0.6297382 0.5347072</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-9.89100 -9.88104 -9.87488 -9.86912 -9.86614 -9.84268 -0.86643 -0.74920 -0.71321 -0.67106 -0.65009 -0.63787 -0.56097 -0.54783 -0.51565 -0.50503 -0.47136 -0.44572 -0.43290 -0.39566 -0.38402 -0.38017 -0.37399 -0.36751 -0.35191 -0.33904 -0.32381 -0.31877 -0.31606 -0.30193 -0.29566 -0.28637 -0.26836 -0.26067 -0.25025 -0.23321 -0.12530</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="102">0.04235 0.08185 0.09412 0.10517 0.11195 0.11851 0.12134 0.12632 0.13042 0.13775 0.14904 0.16083 0.17273 0.17952 0.18480 0.18606 0.18758 0.19176 0.20393 0.20525 0.21460 0.22129 0.22362 0.23189 0.23845 0.24026 0.26225 0.27219 0.27714 0.28533 0.30001 0.30158 0.31075 0.32397 0.32890 0.34311 0.35443 0.36253 0.36742 0.37815 0.39354 0.40561 0.40888 0.42270 0.42656 0.42949 0.45500 0.47043 0.48514 0.49573 0.51962 0.53437 0.53662 0.56477 0.58008 0.61038 0.61181 0.62801 0.68424 0.69396 0.74625 0.80275 0.87242 0.89809 0.90912 0.93251 0.95560 0.97148 0.98140 0.98376 0.99871 1.02044 1.04175 1.07323 1.09771 1.11431 1.11792 1.12559 1.15086 1.16691 1.18665 1.20775 1.21330 1.23921 1.29665 1.31337 1.35945 1.40168 1.43731 1.46915 1.61565 22.42496 22.51620 22.58251 22.59413 22.62616 22.64421 22.68452 22.69097 22.70588 22.78451 31.60358</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="144">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="144">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="144">-13.98787 -9.91618 -9.91230 -9.90343 -9.89191 -9.89100 -9.88104 -9.87488 -9.86912 -9.86614 -9.84268 -0.86643 -0.74920 -0.71321 -0.67106 -0.65009 -0.63787 -0.56097 -0.54783 -0.51565 -0.50503 -0.47136 -0.44572 -0.43290 -0.39566 -0.38402 -0.38017 -0.37399 -0.36751 -0.35191 -0.33904 -0.32381 -0.31877 -0.31606 -0.30193 -0.29566 -0.28637 -0.26836 -0.26067 -0.25025 -0.23321 -0.12530 0.04235 0.08185 0.09412 0.10517 0.11195 0.11851 0.12134 0.12632 0.13042 0.13775 0.14904 0.16083 0.17273 0.17952 0.18480 0.18606 0.18758 0.19176 0.20393 0.20525 0.21460 0.22129 0.22362 0.23189 0.23845 0.24026 0.26225 0.27219 0.27714 0.28533 0.30001 0.30158 0.31075 0.32397 0.32890 0.34311 0.35443 0.36253 0.36742 0.37815 0.39354 0.40561 0.40888 0.42270 0.42656 0.42949 0.45500 0.47043 0.48514 0.49573 0.51962 0.53437 0.53662 0.56477 0.58008 0.61038 0.61181 0.62801 0.68424 0.69396 0.74625 0.80275 0.87242 0.89809 0.90912 0.93251 0.95560 0.97148 0.98140 0.98376 0.99871 1.02044 1.04175 1.07323 1.09771 1.11431 1.11792 1.12559 1.15086 1.16691 1.18665 1.20775 1.21330 1.23921 1.29665 1.31337 1.35945 1.40168 1.43731 1.46915 1.61565 22.42496 22.51620 22.58251 22.59413 22.62616 22.64421 22.68452 22.69097 22.70588 22.78451 31.60358</array>
                     <matrix cols="144"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             dictRef="g:totaloccup"
                             rows="144">1.15902 0.83116 0.80925 0.68658 0.96679 0.92478 1.24129 0.06516 0.05369 0.41599 1.17427 0.81425 0.73453 0.60675 0.84481 0.85903 0.95535 0.07137 0.10281 0.22866 1.17427 0.81425 0.73458 0.60808 0.85599 0.85118 0.95075 0.05770 0.09990 0.23823 1.17424 0.81422 0.72504 0.61559 0.88975 0.87579 0.92118 0.13287 0.10699 0.20885 1.17424 0.81421 0.72493 0.61750 0.88505 0.88023 0.92157 0.12798 0.11406 0.20823 1.17433 0.81417 0.76149 0.23408 0.84454 0.94525 0.81332 -0.10800 -0.07053 0.19000 1.17421 0.81416 0.72493 0.61899 0.88975 0.88874 0.92088 0.08146 0.16174 0.21023 1.17425 0.81422 0.72286 0.62159 0.86368 0.90279 0.91013 0.08126 0.13990 0.19237 1.17426 0.81426 0.72518 0.60618 0.90452 0.86566 0.90653 0.17594 0.05306 0.19143 1.17424 0.81421 0.72488 0.62384 0.88146 0.88882 0.91794 0.09943 0.11693 0.18855 1.17420 0.81424 0.72520 0.53032 0.88511 0.91243 0.86837 0.05261 0.14121 0.33093 0.52009 0.26474 0.51990 0.25581 0.52230 0.26717 0.52211 0.25102 0.51853 0.25064 0.51843 0.26009 0.51857 0.25122 0.51828 0.25965 0.52016 0.25827 0.51794 0.26356 0.51821 0.27411 0.52023 0.27820 0.51875 0.27902 0.52056 0.27450 0.51968 0.27949 0.51924 0.28181 0.52331 0.26272</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.8055 0.9265 0.0088</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0293</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.4757 -66.6768 -68.9381</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1196 -0.0687 0.1374</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.2212 0.0201 -2.2413 1.1196 -0.0687 0.1374</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-14.0626 -3.0733 0.1257 -3.8831 -0.3443 -0.5114 -2.7132 1.4194 0.5335 0.9241</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2257.1319 -558.4480 -142.3930 1.3573 -5.7661 1.2458 0.3400 -0.7609 0.9957 -468.1661 -398.6688 -116.0528 -3.9931 2.7790 -0.1378</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>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.000829"
                                 y3="0.011033"
                                 z3="-0.025905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.823273"
                                 y3="-1.211739"
                                 z3="-0.065437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.821892"
                                 y3="1.240196"
                                 z3="-0.010428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.268213"
                                 y3="-0.692248"
                                 z3="-0.261645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.231056"
                                 y3="0.723505"
                                 z3="0.369628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.401647"
                                 y3="-0.037227"
                                 z3="-0.023222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.11493"
                                 y3="1.314737"
                                 z3="-0.026289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.610284"
                                 y3="1.192839"
                                 z3="-0.395393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.278923"
                                 y3="0.046037"
                                 z3="0.392131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.622622"
                                 y3="-1.303665"
                                 z3="0.019606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.104869"
                                 y3="-1.221721"
                                 z3="-0.0074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.714878"
                                 y3="-1.792418"
                                 z3="0.877771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.50564"
                                 y3="-1.877965"
                                 z3="-0.894473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.846927"
                                 y3="1.739514"
                                 z3="-1.00604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.443107"
                                 y3="1.978111"
                                 z3="0.721202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.018868"
                                 y3="-1.352536"
                                 z3="0.205039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.50076"
                                 y3="-0.618374"
                                 z3="-1.340208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.034324"
                                 y3="1.383924"
                                 z3="0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.320548"
                                 y3="0.650917"
                                 z3="1.469363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.614874"
                                 y3="2.001553"
                                 z3="-0.737579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.019212"
                                 y3="1.783982"
                                 z3="0.9761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.705903"
                                 y3="0.988286"
                                 z3="-1.480606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.120016"
                                 y3="2.156303"
                                 z3="-0.199394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.155875"
                                 y3="0.23129"
                                 z3="1.478351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.366394"
                                 y3="0.014144"
                                 z3="0.186027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.94263"
                                 y3="-2.08383"
                                 z3="0.740969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.011204"
                                 y3="-1.634819"
                                 z3="-0.970027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.563831"
                                 y3="-2.175629"
                                 z3="-0.014491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 17 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">134.1137</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H17N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h6H,1-5,7-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,4,5,11,7,2,3,6,1/E:(4,5)(8,9)/CRV:6.3,10.3/rA:28NCCCCC3CCCCC3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s9;s6s10;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.474160 0.000000 1.478250 2.452552 0.000000 2.385626 1.547973 2.426787 0.000000 2.374442 2.432345 1.548275 1.550562 0.000000 1.403308 2.516252 2.564390 3.735475 3.732234 0.000000 2.485172 3.875261 2.937811 4.826523 4.403850 1.528591 0.000000 3.817502 5.054433 4.449115 6.174801 5.909889 2.555318 1.545051 0.000000 4.300262 5.274823 5.254177 6.620987 6.545173 2.908293 2.543135 1.543511 0.000000 3.854854 4.447658 5.121116 5.929154 6.204633 2.557035 3.021799 2.530792 1.546351 0.000000 2.440080 2.928734 3.824523 4.412350 4.767211 1.377606 2.536549 2.871744 2.548204 1.520203 0.000000 2.139844 1.112914 3.161819 2.218444 2.981086 2.893468 4.298784 5.407377 5.343576 4.448508 3.010015 0.000000 2.139523 1.109976 3.256451 2.216542 3.367886 2.790186 4.220720 5.159433 5.314995 4.267072 2.834133 1.786601 0.000000 2.159675 3.097610 1.114087 2.913356 2.200125 3.029658 3.148484 4.531940 5.576476 5.503613 4.298756 4.005088 3.635255 0.000000 2.150157 3.307336 1.106020 3.380506 2.212329 2.831761 2.746336 4.277081 5.112608 5.271854 4.154753 3.783552 4.181344 1.789795 0.000000 3.319822 2.216669 3.405200 1.103294 2.226586 4.617694 5.789969 7.126367 7.432951 6.644258 5.129807 2.440172 2.793083 3.967973 4.241955 0.000000 2.893648 2.188855 2.835700 1.105818 2.190187 4.159442 5.173770 6.443448 7.028978 6.309874 4.832413 3.080127 2.401197 2.899391 3.901933 1.787517 0.000000 3.329805 3.410354 2.217121 2.228442 1.103589 4.658117 5.149787 6.659113 7.444942 7.179028 5.762009 4.029789 4.223092 2.433838 2.754520 2.744163 2.467883 0.000000 2.833086 2.840234 2.187008 2.191624 1.105755 4.068917 4.727695 6.240655 6.714114 6.422107 5.027118 2.982959 3.908561 3.079647 2.417846 2.469815 3.088246 1.790352 0.000000 2.660666 4.089203 2.654476 4.749889 4.201249 2.170805 1.108019 2.180085 3.492483 3.940665 3.341071 4.736171 4.424009 2.490222 2.522673 5.797414 4.915854 4.747711 4.709816 0.000000 2.868436 4.258974 3.056274 5.103503 4.422352 2.167218 1.110917 2.182191 2.909942 3.608236 3.163678 4.502838 4.825326 3.485056 2.483077 5.984524 5.618429 5.162437 4.512280 1.774126 0.000000 4.100127 5.230319 4.767159 6.324565 6.224223 2.912943 2.180092 1.108454 2.173321 2.740549 3.101254 5.730406 5.127966 4.638731 4.800208 7.317335 6.412779 6.912295 6.718203 2.439508 3.084390 0.000000 4.649047 5.983122 5.029653 6.994826 6.535503 3.497448 2.181414 1.107477 2.197356 3.502391 3.938112 6.334736 6.176985 5.049249 4.658469 7.964872 7.268766 7.198678 6.821423 2.566968 2.435936 1.782486 0.000000 4.426001 5.409022 5.292685 6.719331 6.501109 3.148427 2.757400 2.175583 1.108753 2.183663 2.919815 5.308514 5.639944 5.785756 4.977478 7.456994 7.278529 7.430518 6.490010 3.807999 2.688575 3.087222 2.553779 0.000000 5.371406 6.314902 6.311630 7.680275 7.632702 3.970597 3.508366 2.193465 1.107289 2.192044 3.493182 6.381539 6.263253 6.557689 6.155800 8.495928 8.038754 8.513689 7.819304 4.344737 3.867837 2.546339 2.508157 1.783987 0.000000 4.530719 4.911686 5.857851 6.443315 6.792158 3.350995 3.934390 3.484011 2.184288 1.109697 2.163482 4.668620 4.743855 6.372587 5.977829 7.020290 6.927924 7.826367 6.872903 4.928986 4.326059 3.798595 4.346777 2.439054 2.595488 0.000000 4.438086 4.936542 5.704854 6.389157 6.806040 3.202894 3.631305 2.913174 2.180005 1.113567 2.175181 5.076913 4.524015 5.915138 5.979498 7.133189 6.601202 7.726158 7.160049 4.361149 4.409494 2.689717 3.870183 3.081857 2.427360 1.770260 0.000000 2.688826 2.574868 4.166479 4.116560 4.791001 2.144561 3.533625 3.959751 3.531694 2.236091 1.096682 2.476993 2.268410 4.703538 4.671466 4.661202 4.550106 5.814952 5.027881 4.239611 4.106965 4.092471 5.033279 3.839339 4.392584 2.497565 2.682379 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6834047 0.6119158 0.5197208</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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5050 NPrTT= 25035 LenC2= 4833 LenP2D= 16805.</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= 144 RedAO= T EigKep= 1.57D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28.</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">-445.083938974222</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.157743997005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073805022783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.347266639048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189522642043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.343902923510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003363715537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.363421266861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019518343351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.363588690925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167424063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.363606158042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017467118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.363606633983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000475941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.363588918398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017715586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.363589303096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000384698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.363589299394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.363589308033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.363589309230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.363589309452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.363589309460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-445.363589309</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.437180754182e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.315247241651e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.856130581477e+02</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=56108802.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82542 IEndB=       82542 NGot=   402653184 MDV=   348068623</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068623 LenY=   348047446</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=  10440 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">-7.10331825e-01 3.64508409e-01 3.47058752e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026757364 0.002792085 0.001249530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001118916 -0.002590755 -0.001243453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002850260 0.005182907 0.000736699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006700491 -0.004888875 -0.002711639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007028138 0.005528246 0.003163752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015521583 0.013601227 -0.003881106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004499342 0.004412234 -0.000974014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000464201 -0.001499895 0.000217977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004148509 -0.000981453 0.001001394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000405825 0.000466340 -0.000465233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011984975 -0.022023914 0.002952272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001788866 -0.008787531 0.007361000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007165204 -0.005882635 -0.003145300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000283870 0.009158321 -0.007478296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005182325 0.005678750 0.002288901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004650637 -0.004469337 0.001494065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001093821 -0.000427442 -0.006031979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004363142 0.004827932 -0.001389207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000961803 0.000299064 0.006027118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007293807 0.004131880 -0.001977413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001676018 0.005228852 0.006420236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000213939 -0.001628148 -0.006794249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002507918 0.007202280 0.000826849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000900940 0.001416840 0.007122311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007774763 -0.000043809 -0.000998989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003710911 -0.007102152 0.003837496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007017752 -0.004268933 -0.007825055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005895254 -0.005332078 0.000216333</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026757364</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006281879</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-445.372334032535</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.372345792738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011760204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.372345789261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.372345852051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.372345865633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.372345868414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.372345868460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.372345868458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-445.372345868</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.429289098913e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.296199086022e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.765834911034e+02</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=56108802.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82542 IEndB=       82542 NGot=   402653184 MDV=   348068623</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068623 LenY=   348047446</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=  10440 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"/>
                  </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="144">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="144">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="144">-13.992121 -9.923365 -9.916947 -9.912456 -9.898189 -9.897031 -9.887679 -9.880950 -9.876021 -9.875171 -9.853474 -0.850805 -0.739536 -0.703747 -0.664738 -0.646322 -0.632466 -0.554391 -0.543759 -0.515063 -0.503146 -0.465602 -0.437168 -0.431384 -0.391821 -0.379144 -0.373963 -0.369572 -0.362677 -0.348124 -0.335047 -0.323929 -0.317573 -0.315737 -0.302627 -0.297473 -0.285075 -0.269323 -0.264032 -0.251669 -0.227003 -0.128784 0.030951 0.080378 0.090300 0.099692 0.104356 0.115573 0.117970 0.119739 0.123934 0.132964 0.146068 0.155346 0.166991 0.174278 0.176807 0.177343 0.184958 0.192772 0.196171 0.200597 0.203458 0.216663 0.219325 0.228520 0.232785 0.235877 0.253887 0.262887 0.274357 0.282795 0.295327 0.295911 0.298651 0.319022 0.324056 0.335871 0.342871 0.358782 0.366028 0.372014 0.386407 0.397458 0.402933 0.412552 0.418852 0.424029 0.446210 0.455157 0.467103 0.479654 0.500988 0.521727 0.524778 0.547662 0.552270 0.597016 0.608849 0.626280 0.663343 0.687833 0.729958 0.789785 0.867269 0.892432 0.902369 0.924726 0.951087 0.962566 0.977442 0.980901 0.992484 1.020701 1.029760 1.064893 1.082723 1.103519 1.107279 1.116462 1.143957 1.152386 1.174619 1.187216 1.192578 1.214231 1.275847 1.311688 1.345222 1.400952 1.425101 1.452282 1.603070 22.415784 22.510417 22.577426 22.587126 22.618760 22.634735 22.666428 22.673718 22.693834 22.755392 31.590064</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="144">22.046486 15.959126 15.958779 15.958390 15.957754 15.957666 15.957025 15.958270 15.958626 15.958364 15.956490 1.734206 1.382387 1.458572 1.417996 1.457733 1.598946 1.470728 1.387219 1.427866 1.373326 1.201605 0.936095 1.046722 1.001560 1.284373 0.992611 1.222668 1.016393 1.075603 1.381889 1.282619 1.294305 1.076317 1.294709 1.342953 1.101641 1.113956 1.351584 1.349671 1.301338 1.459887 1.467509 1.020315 1.168399 1.176786 1.460331 1.112507 1.159646 1.059553 1.130987 1.104683 1.152169 1.252926 1.095486 1.187999 1.271678 1.056939 1.290039 1.109575 1.296300 1.282726 1.311363 1.311496 1.207363 1.473797 1.234030 1.128850 1.588479 1.498445 1.362796 1.356079 1.136768 1.324263 1.776619 1.540823 1.407384 1.829766 1.544772 1.582941 1.350520 1.497963 1.815478 2.354908 1.433721 1.954747 1.868077 1.385665 2.329029 2.216996 2.619719 2.184068 2.327633 2.065106 2.001078 2.772370 2.041875 2.423023 1.896888 1.883154 2.407666 1.654634 2.033761 2.384083 3.043547 2.985777 2.891885 2.975096 3.055874 2.912353 2.909007 2.950822 3.093122 2.829166 3.064113 2.777719 2.581534 2.589105 2.691058 2.600619 2.700611 2.650257 2.644818 2.650333 2.700549 2.732648 2.752288 2.645911 2.821270 2.694924 2.812695 2.834979 4.024123 57.410031 57.412267 57.409654 57.410692 57.399675 57.404461 57.371255 57.383399 57.382006 57.386335 80.070685</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.429289098913D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT973.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 02:06:46 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.153701 -0.391831 -0.384937 -0.464527 -0.467983 0.401351 -0.485089 -0.423057 -0.417025 -0.430278 -0.434617 0.215166 0.224291 0.210523 0.226869 0.230837 0.221477 0.230213 0.222061 0.221571 0.218494 0.207683 0.201575 0.202230 0.204945 0.200833 0.198955 0.213970</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-9.89703 -9.88768 -9.88095 -9.87602 -9.87517 -9.85347 -0.85081 -0.73954 -0.70375 -0.66474 -0.64632 -0.63247 -0.55439 -0.54376 -0.51506 -0.50315 -0.46560 -0.43717 -0.43138 -0.39182 -0.37914 -0.37396 -0.36957 -0.36268 -0.34812 -0.33505 -0.32393 -0.31757 -0.31574 -0.30263 -0.29747 -0.28507 -0.26932 -0.26403 -0.25167 -0.22700 -0.12878</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">0.03095 0.08038 0.09030 0.09969 0.10436 0.11557 0.11797 0.11974 0.12393 0.13296 0.14607 0.15535 0.16699 0.17428 0.17681 0.17734 0.18496 0.19277 0.19617 0.20060 0.20346 0.21666 0.21932 0.22852 0.23278 0.23588 0.25389 0.26289 0.27436 0.28279 0.29533 0.29591 0.29865 0.31902 0.32406 0.33587 0.34287 0.35878 0.36603 0.37201 0.38641 0.39746 0.40293 0.41255 0.41885 0.42403 0.44621 0.45516 0.46710 0.47965 0.50099 0.52173 0.52478 0.54766 0.55227 0.59702 0.60885 0.62628 0.66334 0.68783 0.72996 0.78979 0.86727 0.89243 0.90237 0.92473 0.95109 0.96257 0.97744 0.98090 0.99248 1.02070 1.02976 1.06489 1.08272 1.10352 1.10728 1.11646 1.14396 1.15239 1.17462 1.18722 1.19258 1.21423 1.27585 1.31169 1.34522 1.40095 1.42510 1.45228 1.60307 22.41578 22.51042 22.57743 22.58713 22.61876 22.63473 22.66643 22.67372 22.69383 22.75539 31.59006</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="144">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="144">-13.99212 -9.92336 -9.91695 -9.91246 -9.89819 -9.89703 -9.88768 -9.88095 -9.87602 -9.87517 -9.85347 -0.85081 -0.73954 -0.70375 -0.66474 -0.64632 -0.63247 -0.55439 -0.54376 -0.51506 -0.50315 -0.46560 -0.43717 -0.43138 -0.39182 -0.37914 -0.37396 -0.36957 -0.36268 -0.34812 -0.33505 -0.32393 -0.31757 -0.31574 -0.30263 -0.29747 -0.28507 -0.26932 -0.26403 -0.25167 -0.22700 -0.12878 0.03095 0.08038 0.09030 0.09969 0.10436 0.11557 0.11797 0.11974 0.12393 0.13296 0.14607 0.15535 0.16699 0.17428 0.17681 0.17734 0.18496 0.19277 0.19617 0.20060 0.20346 0.21666 0.21932 0.22852 0.23278 0.23588 0.25389 0.26289 0.27436 0.28279 0.29533 0.29591 0.29865 0.31902 0.32406 0.33587 0.34287 0.35878 0.36603 0.37201 0.38641 0.39746 0.40293 0.41255 0.41885 0.42403 0.44621 0.45516 0.46710 0.47965 0.50099 0.52173 0.52478 0.54766 0.55227 0.59702 0.60885 0.62628 0.66334 0.68783 0.72996 0.78979 0.86727 0.89243 0.90237 0.92473 0.95109 0.96257 0.97744 0.98090 0.99248 1.02070 1.02976 1.06489 1.08272 1.10352 1.10728 1.11646 1.14396 1.15239 1.17462 1.18722 1.19258 1.21423 1.27585 1.31169 1.34522 1.40095 1.42510 1.45228 1.60307 22.41578 22.51042 22.57743 22.58713 22.61876 22.63473 22.66643 22.67372 22.69383 22.75539 31.59006</array>
                        <matrix cols="144"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="144">0.59307 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10616 -0.00587 0.04409 0.00003 -0.01007 0.03486 -0.01996 -0.01642 -0.00893 0.03787 0.00698 0.00211 -0.00938 0.01334 -0.00796 0.00741 0.01806 0.00493 0.00038 -0.00694 0.00068 0.00074 0.00312 0.01133 -0.00195 0.00021 -0.00079 -0.00931 -0.00538 -0.00006 -0.00076 0.00143 -0.01059 0.02459 0.01707 -0.05904 -0.02139 0.00048 0.00907 -0.00384 -0.01460 -0.00446 -0.00357 -0.01070 -0.00811 -0.00300 0.00758 -0.01921 -0.01972 -0.01154 0.01841 -0.00638 -0.00087 -0.01242 -0.00572 0.00200 0.00329 -0.00245 0.02444 0.00979 0.01926 0.00888 0.00287 -0.03902 -0.01121 -0.00419 -0.02243 -0.01844 0.00712 0.01081 0.02091 -0.01568 -0.02239 0.00066 -0.00640 -0.00113 0.00653 0.00293 0.00396 0.00067 -0.00507 -0.00997 0.00925 -0.01695 0.00651 -0.01381 -0.00490 -0.02135 -0.00680 0.01763 -0.00596 0.00929 -0.00055 0.00506 0.00074 0.00368 0.00167 0.00896 -0.00392 0.00821 0.00233 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                               dictRef="x:label"
                               size="144">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="144">1.15910 0.83116 0.80748 0.71859 0.94621 0.91293 1.23505 0.09270 0.05719 0.43096 1.17433 0.81427 0.73275 0.62718 0.84043 0.84297 0.94686 0.07591 0.09906 0.22157 1.17434 0.81428 0.73327 0.62635 0.84438 0.84216 0.94005 0.06431 0.10356 0.22694 1.17429 0.81424 0.72358 0.63564 0.87798 0.86494 0.91630 0.13479 0.11006 0.20751 1.17430 0.81423 0.72446 0.63470 0.87614 0.86554 0.91540 0.12821 0.11553 0.20657 1.17443 0.81422 0.76093 0.28591 0.81860 0.93158 0.80276 -0.11088 -0.08430 0.20387 1.17426 0.81419 0.72307 0.64281 0.88113 0.87996 0.91406 0.08839 0.15970 0.20787 1.17430 0.81424 0.72190 0.63644 0.85520 0.89629 0.90227 0.08535 0.14100 0.18145 1.17431 0.81428 0.72398 0.62402 0.89900 0.85546 0.89742 0.17579 0.05586 0.18451 1.17429 0.81423 0.72255 0.64746 0.86993 0.88128 0.90876 0.10270 0.11909 0.18656 1.17427 0.81428 0.72685 0.55079 0.87504 0.90074 0.85638 0.03964 0.12905 0.33864 0.51368 0.27436 0.51446 0.26458 0.51510 0.28126 0.51735 0.25737 0.51440 0.26064 0.51467 0.26722 0.51424 0.26321 0.51412 0.26572 0.51522 0.26600 0.51226 0.27477 0.51325 0.28427 0.51537 0.28814 0.51370 0.28822 0.51563 0.28524 0.51404 0.28790 0.51230 0.29324 0.51863 0.27056</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.191372 -0.375325 -0.369636 -0.459330 -0.455089 0.402890 -0.485441 -0.408429 -0.404621 -0.426857 -0.405662 0.211961 0.220961 0.203640 0.225280 0.224955 0.218109 0.222550 0.220159 0.218782 0.212975 0.202479 0.196487 0.198080 0.199130 0.198055 0.194457 0.210811</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">-6.70311471e-01 3.55539721e-01 6.05023654e-03</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">-1.7038 0.9037 0.0154</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9287</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.2686 -66.4666 -69.5158</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8596 -0.0188 0.1192</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4817 0.2838 -2.7655 0.8596 -0.0188 0.1192</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.2248 -3.5643 0.6326 -4.0191 -0.7229 -0.6355 -2.8411 1.0324 1.0988 1.0064</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2316.1622 -573.4495 -147.0092 1.8148 -6.8047 4.5249 -1.1940 -2.4616 1.2287 -480.5897 -411.8553 -119.8169 -3.9768 1.8151 1.2818</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">-445.3723459</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.517E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.761E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.845103,0.2109709,-2.0560739,0.6390843,-0.0139543,0.088596</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H17N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6703115 0.3555397 0.0060502</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="-1.00082889"
                        y3="0.01103349"
                        z3="-0.02590474">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000053897 -0.000012604 0.000160977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000033462 -0.000009886 -0.000030691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000027293 -0.000005685 -0.000069227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003278 0.000001944 0.000035325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000681 -0.000012202 -0.000037037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000109446 -0.000006013 -0.000075993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000011382 -0.000001286 -0.000004610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005315 -0.000002582 0.000005963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000188 0.000016477 0.000013212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000034360 0.000027430 -0.000010255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000662 0.000003588 -0.000002666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005120 0.000002435 0.000005110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000017162 -0.000006823 0.000007708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000015188 0.000004717 -0.000011025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004796 0.000002926 -0.000001045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002077 0.000009580 -0.000003961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012226 0.000000487 -0.000012663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004449 -0.000004202 -0.000009624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010491 0.000003762 -0.000004870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006475 0.000005288 -0.000001582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011539 0.000006765 -0.000001220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008250 -0.000013857 -0.000003537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003464 -0.000002829 -0.000012063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006229 0.000002879 0.000002824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001396 0.000005744 0.000007067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005701 -0.000005299 0.000026634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009168 -0.000016010 0.000019876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005916 0.000005254 0.000007373</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.82327251"
                        y3="-1.2117387"
                        z3="-0.06543695"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.8218918"
                        y3="1.24019606"
                        z3="-0.01042828"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.26821315"
                        y3="-0.69224768"
                        z3="-0.26164474"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.2310555"
                        y3="0.72350529"
                        z3="0.36962826"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.40164686"
                        y3="-0.03722693"
                        z3="-0.02322186"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.11493023"
                        y3="1.31473701"
                        z3="-0.02628857"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.61028441"
                        y3="1.19283856"
                        z3="-0.3953934"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.27892253"
                        y3="0.04603692"
                        z3="0.39213061"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.62262164"
                        y3="-1.30366541"
                        z3="0.01960587"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.10486889"
                        y3="-1.22172142"
                        z3="-0.00739978"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.71487762"
                        y3="-1.79241797"
                        z3="0.8777707"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.50564037"
                        y3="-1.87796456"
                        z3="-0.89447257"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.84692747"
                        y3="1.73951418"
                        z3="-1.00604039"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.4431066"
                        y3="1.9781112"
                        z3="0.72120225"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.01886815"
                        y3="-1.35253585"
                        z3="0.2050387"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.5007596"
                        y3="-0.6183742"
                        z3="-1.34020785"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.03432407"
                        y3="1.38392415"
                        z3="0.00014978"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.32054844"
                        y3="0.65091678"
                        z3="1.4693627"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.61487449"
                        y3="2.00155266"
                        z3="-0.73757913"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.01921224"
                        y3="1.78398166"
                        z3="0.97610021"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.70590302"
                        y3="0.98828572"
                        z3="-1.48060553"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.1200161"
                        y3="2.15630277"
                        z3="-0.19939362"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.15587466"
                        y3="0.23128958"
                        z3="1.47835077"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.36639379"
                        y3="0.01414391"
                        z3="0.18602657"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.94262989"
                        y3="-2.08382997"
                        z3="0.74096887"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.01120431"
                        y3="-1.63481853"
                        z3="-0.97002661"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.56383109"
                        y3="-2.17562871"
                        z3="-0.01449127"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">134.1137</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H17N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h6H,1-5,7-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,4,5,11,7,2,3,6,1/E:(4,5)(8,9)/CRV:6.3,10.3/rA:28NCCCCC3CCCCC3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s9;s6s10;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000070768</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jun-2017</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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H17N)]</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="-1.00083"
                        y3="0.01103"
                        z3="-0.02591"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.82327"
                        y3="-1.21174"
                        z3="-0.06544"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.82189"
                        y3="1.2402"
                        z3="-0.01043"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.26821"
                        y3="-0.69225"
                        z3="-0.26165"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.23106"
                        y3="0.72351"
                        z3="0.36963"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.40165"
                        y3="-0.03723"
                        z3="-0.02322"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.11493"
                        y3="1.31474"
                        z3="-0.02629"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.61028"
                        y3="1.19284"
                        z3="-0.39539"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.27892"
                        y3="0.04604"
                        z3="0.39213"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.62262"
                        y3="-1.30367"
                        z3="0.01961"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.10487"
                        y3="-1.22172"
                        z3="-0.0074"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.71488"
                        y3="-1.79242"
                        z3="0.87777"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.50564"
                        y3="-1.87797"
                        z3="-0.89447"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.84693"
                        y3="1.73951"
                        z3="-1.00604"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.44311"
                        y3="1.97811"
                        z3="0.7212"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.01887"
                        y3="-1.35254"
                        z3="0.20504"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.50076"
                        y3="-0.61837"
                        z3="-1.34021"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.03432"
                        y3="1.38392"
                        z3="0.00015"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.32055"
                        y3="0.65092"
                        z3="1.46936"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.61487"
                        y3="2.00155"
                        z3="-0.73758"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.01921"
                        y3="1.78398"
                        z3="0.9761"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.7059"
                        y3="0.98829"
                        z3="-1.48061"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.12002"
                        y3="2.1563"
                        z3="-0.19939"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.15587"
                        y3="0.23129"
                        z3="1.47835"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.36639"
                        y3="0.01414"
                        z3="0.18603"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.94263"
                        y3="-2.08383"
                        z3="0.74097"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.0112"
                        y3="-1.63482"
                        z3="-0.97003"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.56383"
                        y3="-2.17563"
                        z3="-0.01449"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
               </bondArray>
               <formula concise="C 10 H 17 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">134.1137</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/C10H17N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h6H,1-5,7-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,4,5,11,7,2,3,6,1/E:(4,5)(8,9)/CRV:6.3,10.3/rA:28NCCCCC3CCCCC3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s9;s6s10;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;/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-1822.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=000070768-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=7GB</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">000070768</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000166 0.000028 0.026118 0.007347</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">-1.651594e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">631.3143124595</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">42</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-1.000829"
                                 y3="0.011033"
                                 z3="-0.025905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.823273"
                                 y3="-1.211739"
                                 z3="-0.065437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.821892"
                                 y3="1.240196"
                                 z3="-0.010428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.268213"
                                 y3="-0.692248"
                                 z3="-0.261645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.231056"
                                 y3="0.723505"
                                 z3="0.369628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.401647"
                                 y3="-0.037227"
                                 z3="-0.023222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.11493"
                                 y3="1.314737"
                                 z3="-0.026289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.610284"
                                 y3="1.192839"
                                 z3="-0.395393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.278923"
                                 y3="0.046037"
                                 z3="0.392131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.622622"
                                 y3="-1.303665"
                                 z3="0.019606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.104869"
                                 y3="-1.221721"
                                 z3="-0.0074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.714878"
                                 y3="-1.792418"
                                 z3="0.877771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.50564"
                                 y3="-1.877965"
                                 z3="-0.894473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.846927"
                                 y3="1.739514"
                                 z3="-1.00604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.443107"
                                 y3="1.978111"
                                 z3="0.721202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.018868"
                                 y3="-1.352536"
                                 z3="0.205039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.50076"
                                 y3="-0.618374"
                                 z3="-1.340208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.034324"
                                 y3="1.383924"
                                 z3="0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.320548"
                                 y3="0.650917"
                                 z3="1.469363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.614874"
                                 y3="2.001553"
                                 z3="-0.737579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.019212"
                                 y3="1.783982"
                                 z3="0.9761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.705903"
                                 y3="0.988286"
                                 z3="-1.480606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.120016"
                                 y3="2.156303"
                                 z3="-0.199394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.155875"
                                 y3="0.23129"
                                 z3="1.478351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.366394"
                                 y3="0.014144"
                                 z3="0.186027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.94263"
                                 y3="-2.08383"
                                 z3="0.740969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.011204"
                                 y3="-1.634819"
                                 z3="-0.970027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.563831"
                                 y3="-2.175629"
                                 z3="-0.014491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 17 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">134.1137</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H17N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h6H,1-5,7-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,4,5,11,7,2,3,6,1/E:(4,5)(8,9)/CRV:6.3,10.3/rA:28NCCCCC3CCCCC3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s9;s6s10;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.474160 0.000000 1.478251 2.452552 0.000000 2.385625 1.547973 2.426787 0.000000 2.374442 2.432345 1.548275 1.550562 0.000000 1.403309 2.516253 2.564391 3.735475 3.732235 0.000000 2.485172 3.875261 2.937811 4.826523 4.403851 1.528590 0.000000 3.817502 5.054433 4.449115 6.174801 5.909889 2.555318 1.545050 0.000000 4.300262 5.274824 5.254178 6.620988 6.545173 2.908293 2.543136 1.543511 0.000000 3.854854 4.447658 5.121117 5.929154 6.204634 2.557035 3.021799 2.530792 1.546351 0.000000 2.440080 2.928734 3.824523 4.412350 4.767211 1.377606 2.536548 2.871744 2.548204 1.520203 0.000000 2.139844 1.112915 3.161819 2.218444 2.981086 2.893469 4.298785 5.407378 5.343577 4.448509 3.010016 0.000000 2.139523 1.109977 3.256452 2.216542 3.367886 2.790186 4.220720 5.159433 5.314995 4.267073 2.834133 1.786602 0.000000 2.159674 3.097610 1.114086 2.913356 2.200125 3.029658 3.148483 4.531939 5.576476 5.503613 4.298755 4.005087 3.635255 0.000000 2.150157 3.307336 1.106019 3.380505 2.212330 2.831761 2.746336 4.277080 5.112608 5.271854 4.154752 3.783552 4.181344 1.789794 0.000000 3.319822 2.216668 3.405200 1.103294 2.226586 4.617694 5.789969 7.126367 7.432951 6.644258 5.129807 2.440171 2.793084 3.967973 4.241955 0.000000 2.893648 2.188855 2.835700 1.105818 2.190187 4.159443 5.173770 6.443448 7.028979 6.309875 4.832414 3.080127 2.401198 2.899391 3.901933 1.787517 0.000000 3.329805 3.410354 2.217121 2.228442 1.103588 4.658117 5.149787 6.659113 7.444943 7.179028 5.762009 4.029789 4.223093 2.433838 2.754520 2.744163 2.467883 0.000000 2.833086 2.840234 2.187007 2.191625 1.105755 4.068917 4.727695 6.240654 6.714114 6.422107 5.027118 2.982959 3.908562 3.079646 2.417845 2.469816 3.088246 1.790353 0.000000 2.660666 4.089203 2.654476 4.749889 4.201249 2.170805 1.108019 2.180085 3.492484 3.940666 3.341070 4.736171 4.424009 2.490221 2.522673 5.797414 4.915854 4.747710 4.709815 0.000000 2.868436 4.258975 3.056274 5.103503 4.422352 2.167218 1.110917 2.182190 2.909943 3.608236 3.163678 4.502838 4.825327 3.485055 2.483078 5.984524 5.618429 5.162437 4.512279 1.774126 0.000000 4.100127 5.230320 4.767159 6.324565 6.224223 2.912944 2.180092 1.108455 2.173322 2.740549 3.101254 5.730407 5.127967 4.638730 4.800208 7.317335 6.412779 6.912295 6.718203 2.439508 3.084390 0.000000 4.649048 5.983123 5.029654 6.994826 6.535504 3.497448 2.181414 1.107477 2.197357 3.502391 3.938112 6.334736 6.176985 5.049249 4.658470 7.964872 7.268766 7.198678 6.821422 2.566968 2.435936 1.782486 0.000000 4.426001 5.409023 5.292685 6.719331 6.501110 3.148427 2.757400 2.175583 1.108753 2.183663 2.919816 5.308514 5.639944 5.785755 4.977479 7.456994 7.278530 7.430518 6.490009 3.808000 2.688575 3.087223 2.553779 0.000000 5.371406 6.314903 6.311631 7.680275 7.632703 3.970597 3.508367 2.193466 1.107289 2.192044 3.493182 6.381539 6.263253 6.557689 6.155801 8.495928 8.038755 8.513690 7.819304 4.344738 3.867838 2.546340 2.508157 1.783987 0.000000 4.530719 4.911687 5.857851 6.443315 6.792159 3.350995 3.934391 3.484011 2.184288 1.109697 2.163482 4.668620 4.743855 6.372586 5.977829 7.020290 6.927924 7.826367 6.872903 4.928986 4.326060 3.798596 4.346778 2.439054 2.595488 0.000000 4.438086 4.936542 5.704854 6.389157 6.806040 3.202894 3.631305 2.913175 2.180006 1.113567 2.175181 5.076913 4.524015 5.915138 5.979499 7.133188 6.601202 7.726158 7.160049 4.361150 4.409495 2.689717 3.870184 3.081858 2.427361 1.770260 0.000000 2.688825 2.574868 4.166479 4.116560 4.791001 2.144561 3.533625 3.959752 3.531694 2.236091 1.096683 2.476994 2.268410 4.703538 4.671467 4.661202 4.550106 5.814952 5.027881 4.239612 4.106965 4.092472 5.033280 3.839340 4.392585 2.497565 2.682379 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H17N</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.989452"
                                 y3="0.011428"
                                 z3="-0.021483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.810352"
                                 y3="1.235348"
                                 z3="-0.057416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.812106"
                                 y3="-1.216679"
                                 z3="-0.00665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.256328"
                                 y3="0.718099"
                                 z3="-0.251913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.2199"
                                 y3="-0.698793"
                                 z3="0.376843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.413089"
                                 y3="0.057838"
                                 z3="-0.021249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.124582"
                                 y3="-1.295056"
                                 z3="-0.027942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.619427"
                                 y3="-1.174487"
                                 z3="-0.399534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.290997"
                                 y3="-0.029931"
                                 z3="0.388763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.635806"
                                 y3="1.321276"
                                 z3="0.019759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.1179"
                                 y3="1.241376"
                                 z3="-0.004649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.699491"
                                 y3="1.814249"
                                 z3="0.886598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.493337"
                                 y3="1.90259"
                                 z3="-0.88587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.839595"
                                 y3="-1.714238"
                                 z3="-1.003077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.432976"
                                 y3="-1.956357"
                                 z3="0.723018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.005269"
                                 y3="1.378565"
                                 z3="0.217267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.490917"
                                 y3="0.646399"
                                 z3="-1.33018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.024703"
                                 y3="-1.357514"
                                 z3="0.007674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.307313"
                                 y3="-0.627992"
                                 z3="1.476862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.622338"
                                 y3="-1.979981"
                                 z3="-0.739515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.030052"
                                 y3="-1.76591"
                                 z3="0.973805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.713359"
                                 y3="-0.968181"
                                 z3="-1.484563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.12824"
                                 y3="-2.138959"
                                 z3="-0.206122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.169664"
                                 y3="-0.216903"
                                 z3="1.474882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.378136"
                                 y3="0.000888"
                                 z3="0.180752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.958143"
                                 y3="2.099769"
                                 z3="0.741891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.023039"
                                 y3="1.653632"
                                 z3="-0.9700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.578109"
                                 y3="2.196006"
                                 z3="-0.009113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 17 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">134.1137</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H17N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h6H,1-5,7-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,4,5,11,7,2,3,6,1/E:(4,5)(8,9)/CRV:6.3,10.3/rA:28NCCCCC3CCCCC3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s9;s6s10;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6834047 0.6119157 0.5197207</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= 5050 NPrTT= 25035 LenC2= 4833 LenP2D= 16805.</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= 144 RedAO= T EigKep= 1.57D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28.</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">-445.117482250884</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.178858429393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061376178509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.350088675364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171230245971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.345493104058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004595571306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.372087460043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026594355985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.372315166756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000227706713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.372337791537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022624781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.372339169316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001377780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.372345856705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006687389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.372346120917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000264212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.372346088262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000032656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.372346129235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.372346130254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.372346130404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-445.372346130410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-445.372346130</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.429289062898e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.296199030572e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.765834656925e+02</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=56109046.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82786 IEndB=       82786 NGot=   939524096 MDV=   884939291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939291 LenY=   884918114</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=  10440 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523668 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=56034411.</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= 10440 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 4.92D-15 1.15D-09 XBig12= 1.58D+02 8.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 4.92D-15 1.15D-09 XBig12= 2.76D+01 1.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 4.92D-15 1.15D-09 XBig12= 7.67D-02 2.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 4.92D-15 1.15D-09 XBig12= 1.45D-05 3.76D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 4.92D-15 1.15D-09 XBig12= 8.76D-10 2.52D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.92D-15 1.15D-09 XBig12= 3.33D-14 1.45D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 376 with 87 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 112.32 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">143.502 -9.010 111.536 -0.383 0.110 81.911</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">205.319 -30.747 195.587 -0.396 0.071 140.411</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">PT1075.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 02:11:20 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-13.99212 -9.92336 -9.91695 -9.91246 -9.89819 -9.89703 -9.88768 -9.88095 -9.87602 -9.87517 -9.85347 -0.85081 -0.73954 -0.70375 -0.66474 -0.64632 -0.63247 -0.55439 -0.54376 -0.51506 -0.50315 -0.46560 -0.43717 -0.43138 -0.39182 -0.37914 -0.37396 -0.36957 -0.36268 -0.34812 -0.33505 -0.32393 -0.31757 -0.31574 -0.30263 -0.29747 -0.28507 -0.26932 -0.26403 -0.25167 -0.22700 -0.12878</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">0.03095 0.08038 0.09030 0.09969 0.10436 0.11557 0.11797 0.11974 0.12393 0.13296 0.14607 0.15535 0.16699 0.17428 0.17681 0.17734 0.18496 0.19277 0.19617 0.20060 0.20346 0.21666 0.21932 0.22852 0.23278 0.23588 0.25389 0.26289 0.27436 0.28279 0.29533 0.29591 0.29865 0.31902 0.32406 0.33587 0.34287 0.35878 0.36603 0.37202 0.38641 0.39746 0.40293 0.41255 0.41885 0.42403 0.44621 0.45516 0.46710 0.47965 0.50099 0.52173 0.52478 0.54766 0.55227 0.59702 0.60885 0.62628 0.66334 0.68783 0.72996 0.78979 0.86727 0.89243 0.90237 0.92473 0.95109 0.96257 0.97744 0.98090 0.99248 1.02070 1.02976 1.06489 1.08272 1.10352 1.10728 1.11646 1.14396 1.15239 1.17462 1.18722 1.19258 1.21423 1.27585 1.31169 1.34522 1.40095 1.42510 1.45228 1.60307 22.41578 22.51042 22.57743 22.58713 22.61876 22.63473 22.66643 22.67372 22.69383 22.75539 31.59006</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.191377 -0.375326 -0.369634 -0.459319 -0.455091 0.402893 -0.485442 -0.408430 -0.404623 -0.426861 -0.405656 0.211961 0.220960 0.203640 0.225279 0.224953 0.218106 0.222550 0.220158 0.218783 0.212975 0.202479 0.196487 0.198081 0.199131 0.198055 0.194458 0.210808</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.191377 0.057594 0.059285 -0.016260 -0.012383 0.402893 -0.053684 -0.009463 -0.007411 -0.034348 -0.194848</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">6.70763903e-01 -3.54669202e-01 6.64599402e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.43501954e+02 -9.01007424e+00 1.11536185e+02 -3.83438365e-01 1.09776779e-01 8.19112048e+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">-13.4800 -0.0005 0.0004 0.0005 2.6051 16.7426 59.4600 64.8350 129.3965</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">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="78">59.2898 64.4185 129.3574 168.5563 173.4087 217.6614 239.4029 298.2528 325.0016 434.0166 447.5172 500.0628 521.2423 572.0081 690.1273 747.2425 763.6686 824.3131 838.1064 860.0732 870.0575 910.9276 912.2848 915.7428 922.5757 938.9604 984.6071 985.2776 1061.6998 1074.7043 1081.7346 1105.5846 1120.3720 1133.1513 1145.4469 1163.2204 1167.0864 1191.4502 1217.7631 1240.2249 1241.2187 1260.5426 1302.1995 1309.4707 1314.3973 1318.7560 1331.7364 1334.2370 1341.9172 1345.9501 1354.9636 1400.5516 1456.5185 1465.5384 1467.2148 1467.6674 1473.6577 1477.6962 1496.7146 1506.6698 1653.9598 2903.1862 2919.1804 2921.5087 2950.3560 2967.7239 2968.8985 2975.4233 2986.4394 3002.5970 3008.7168 3009.2089 3020.7245 3031.0319 3041.8872 3071.3882 3085.0411 3123.2162</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">3.2453 2.6674 2.1384 3.2106 2.5956 2.2896 1.6651 2.4156 2.4850 3.7253 2.2468 2.7362 3.1852 1.8478 2.4982 1.5473 1.9653 1.4261 2.7023 1.8004 1.8062 1.6845 2.3745 2.4253 1.5622 2.0160 2.1801 1.9886 1.7981 1.7240 1.7615 1.4443 1.5495 1.1665 1.3513 1.6368 1.4789 2.5258 1.2876 1.2859 1.3659 1.2409 1.3541 1.2872 1.5073 1.3554 1.4617 1.4730 1.4897 1.5978 1.8967 3.6121 1.0961 1.0894 1.0930 1.0828 1.0961 1.0948 1.0795 1.0892 6.4090 1.0701 1.0662 1.0654 1.0631 1.0700 1.0963 1.0635 1.0826 1.0692 1.0646 1.0932 1.0843 1.0994 1.1041 1.1005 1.1053 1.0890</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0067 0.0065 0.0211 0.0537 0.0460 0.0639 0.0562 0.1266 0.1546 0.4134 0.2651 0.4031 0.5099 0.3562 0.7010 0.5090 0.6753 0.5709 1.1184 0.7847 0.8056 0.8235 1.1644 1.1983 0.7834 1.0472 1.2452 1.1374 1.1942 1.1732 1.2144 1.0401 1.1460 0.8825 1.0446 1.3049 1.1868 2.1125 1.1250 1.1653 1.2399 1.1617 1.3528 1.3005 1.5342 1.3888 1.5274 1.5449 1.5805 1.7054 2.0516 4.1746 1.3701 1.3786 1.3863 1.3741 1.4025 1.4085 1.4249 1.4568 10.3298 5.3141 5.3531 5.3578 5.4523 5.5524 5.6935 5.5476 5.6888 5.6793 5.6781 5.8323 5.8292 5.9511 6.0194 6.1168 6.1981 6.2586</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">1.6020 0.3425 0.5462 0.7750 5.0211 1.4944 0.3073 0.8590 0.6368 2.2944 2.0568 0.2631 1.9860 3.3549 1.4211 34.1195 9.2193 6.6380 0.7360 1.1247 2.7138 1.1352 2.3957 7.8348 1.4012 4.7202 9.5176 2.5503 2.1999 0.7151 1.7523 0.8596 5.9647 4.7623 11.5013 3.4341 2.3953 17.2624 11.9147 11.1310 14.2354 5.3763 2.3782 4.2853 10.4147 2.9942 38.3697 4.7965 1.2781 18.2693 42.8203 124.6518 21.5356 7.6060 7.1128 10.4720 9.0118 1.7667 0.8772 12.3660 159.6672 123.3363 72.1197 53.3915 37.7068 16.6251 28.9816 40.2561 87.7014 13.0394 58.9646 34.5633 57.9162 72.7418 84.3794 37.9840 63.8055 36.6755</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">7 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</array>
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                     </module>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="28">7 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</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="28">14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">151.13610</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">672.55649 2949.32988 3472.52113</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.00121 -1.0E-4 -0.00121 1.0 -2.3E-4 1.0E-4 2.3E-4 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.12878 0.02937 0.02494</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.68340 0.61192 0.51972</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">659888.3</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="78">85.30 92.68 186.12 242.51 249.50 313.17 344.45 429.12 467.60 624.45 643.88 719.48 749.95 822.99 992.94 1075.11 1098.75 1186.00 1205.85 1237.45 1251.82 1310.62 1312.57 1317.55 1327.38 1350.95 1416.63 1417.59 1527.55 1546.26 1556.37 1590.69 1611.96 1630.35 1648.04 1673.61 1679.17 1714.23 1752.09 1784.40 1785.83 1813.64 1873.57 1884.03 1891.12 1897.39 1916.07 1919.67 1930.72 1936.52 1949.49 2015.08 2095.60 2108.58 2110.99 2111.64 2120.26 2126.07 2153.44 2167.76 2379.68 4177.03 4200.04 4203.39 4244.90 4269.89 4271.58 4280.97 4296.81 4320.06 4328.87 4329.57 4346.14 4360.97 4376.59 4419.04 4438.68 4493.61</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.251338</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.262009</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.262953</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.214880</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-445.121008</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-445.110337</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-445.109393</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-445.157466</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">164.413</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">41.904</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">101.178</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">40.949</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">30.311</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">162.636</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">35.942</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">29.918</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.481</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.956</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.881</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.452</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.875</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.398</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.814</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.978</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.657</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.780</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.807</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.691</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.677</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.427</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.709</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.285</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.396</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.846</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.807</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.366</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.803</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.855</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.250</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.658</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.876</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.203</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.607</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.928</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.092</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.500</scalar>
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                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.145259e-98</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-98.837857</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-227.582576</scalar>
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                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.588071e+17</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">16.769430</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">38.613040</scalar>
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                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.857092e+03</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">2.933028</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">6.753546</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.730310e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.863508</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.106395</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.939496e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.972895</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">13.753099</scalar>
                     </list>
                  </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">1.7049 -0.9015 0.0169</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9286</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.3100 -66.5020 -69.5161</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.9089 0.0341 -0.1143</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4660 0.2740 -2.7401 0.9089 0.0341 -0.1143</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">15.4307 -0.6338 0.0935 4.8084 -0.6497 -0.7934 3.6377 -2.4896 0.9386 1.0136</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2316.8663 -573.3116 -147.0043 0.9320 4.9031 3.6523 0.8914 0.5264 -1.5946 -480.7021 -411.9069 -119.8820 3.8315 -2.4115 0.9975</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000034272 -0.000013916 -0.000036201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000028652 -0.000005141 -0.000068223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000006369 0.000006461 0.000036434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000500 -0.000018546 -0.000038211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000115777 -0.000007561 -0.000077228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002045 -0.000003532 -0.000005204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000006723 -0.000000609 0.000005097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000813 0.000015918 0.000012431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000033732 0.000027971 -0.000009143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000007249 0.000005111 -0.000001313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000004869 0.000002577 0.000004773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000017364 -0.000006176 0.000007839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000014499 0.000006295 -0.000011480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000005256 0.000002425 -0.000000125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000002069 0.000009997 -0.000004161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000013992 0.000001796 -0.000011875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000004895 -0.000004233 -0.000009545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000009341 0.000004354 -0.000005592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000006578 0.000004701 -0.000001148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000010845 0.000006205 -0.000002154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000006119 -0.000013120 -0.000003234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000004071 -0.000002499 -0.000011871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000006504 0.000003011 0.000002756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000001210 0.000005539 0.000006914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000005740 -0.000005496 0.000026702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000009379 -0.000017118 0.000019675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000007083 0.000006105 0.000007636</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.823273"
                        y3="-1.211739"
                        z3="-0.065437"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.821892"
                        y3="1.240196"
                        z3="-0.010428"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.268213"
                        y3="-0.692248"
                        z3="-0.261645"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.231056"
                        y3="0.723505"
                        z3="0.369628"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.401647"
                        y3="-0.037227"
                        z3="-0.023222"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.11493"
                        y3="1.314737"
                        z3="-0.026289"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.610284"
                        y3="1.192839"
                        z3="-0.395393"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.278923"
                        y3="0.046037"
                        z3="0.392131"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.622622"
                        y3="-1.303665"
                        z3="0.019606"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.104869"
                        y3="-1.221721"
                        z3="-0.0074"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.714878"
                        y3="-1.792418"
                        z3="0.877771"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.50564"
                        y3="-1.877965"
                        z3="-0.894473"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.846927"
                        y3="1.739514"
                        z3="-1.00604"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.443107"
                        y3="1.978111"
                        z3="0.721202"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.018868"
                        y3="-1.352536"
                        z3="0.205039"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.50076"
                        y3="-0.618374"
                        z3="-1.340208"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.034324"
                        y3="1.383924"
                        z3="0.00015"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.320548"
                        y3="0.650917"
                        z3="1.469363"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.614874"
                        y3="2.001553"
                        z3="-0.737579"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.019212"
                        y3="1.783982"
                        z3="0.9761"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.705903"
                        y3="0.988286"
                        z3="-1.480606"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.120016"
                        y3="2.156303"
                        z3="-0.199394"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.155875"
                        y3="0.23129"
                        z3="1.478351"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.366394"
                        y3="0.014144"
                        z3="0.186027"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.94263"
                        y3="-2.08383"
                        z3="0.740969"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.011204"
                        y3="-1.634819"
                        z3="-0.970027"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.563831"
                        y3="-2.175629"
                        z3="-0.014491"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">134.1137</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H17N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h6H,1-5,7-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,4,5,11,7,2,3,6,1/E:(4,5)(8,9)/CRV:6.3,10.3/rA:28NCCCCC3CCCCC3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s8;s9;s6s10;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
