<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145704</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Oct-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="O"
                        id="a1"
                        x3="0.11842"
                        y3="2.16057"
                        z3="-0.65266"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.98656"
                        y3="0.55472"
                        z3="0.70844"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.68551"
                        y3="-0.43426"
                        z3="-0.70158"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.64875"
                        y3="-1.55457"
                        z3="-0.53533"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.0835"
                        y3="0.97136"
                        z3="-0.62143"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.1609"
                        y3="-1.69548"
                        z3="0.91197"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.30847"
                        y3="1.24067"
                        z3="0.67851"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.93681"
                        y3="-0.8271"
                        z3="1.25165"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.03748"
                        y3="1.08991"
                        z3="-0.08294"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.34197"
                        y3="0.34578"
                        z3="-0.1252"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.24321"
                        y3="0.45111"
                        z3="0.94109"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.66898"
                        y3="-0.40172"
                        z3="-1.26308"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.47581"
                        y3="-0.20464"
                        z3="0.86964"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.90234"
                        y3="-1.05687"
                        z3="-1.32667"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.80404"
                        y3="-0.95956"
                        z3="-0.26149"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.48186"
                        y3="-0.54539"
                        z3="0.05996"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.1918"
                        y3="-0.55135"
                        z3="-1.6809"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.79076"
                        y3="-1.37721"
                        z3="-1.21242"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.09754"
                        y3="-2.51273"
                        z3="-0.86313"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.88992"
                        y3="1.72455"
                        z3="-0.71975"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.41105"
                        y3="1.15048"
                        z3="-1.48723"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.89834"
                        y3="-2.7534"
                        z3="1.11305"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.99066"
                        y3="-1.46174"
                        z3="1.60814"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.89518"
                        y3="0.92765"
                        z3="1.56632"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.1191"
                        y3="2.33814"
                        z3="0.77135"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.01574"
                        y3="-1.34009"
                        z3="0.89133"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.84022"
                        y3="-0.74708"
                        z3="2.36008"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.98678"
                        y3="1.04772"
                        z3="1.81626"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.97004"
                        y3="-0.46215"
                        z3="-2.0970"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.18244"
                        y3="-0.1227"
                        z3="1.69395"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.16294"
                        y3="-1.63794"
                        z3="-2.20986"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.76555"
                        y3="-1.46818"
                        z3="-0.31524"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <formula concise="C 13 H 17 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</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/C13H17NO/c15-13(12-8-4-3-5-9-12)14-10-6-1-2-7-11-14/h3-5,8-9H,1-2,6-7,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,5,6,11,12,7,8,10,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,15.1/rA:32O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s2s6;s1s2;s9;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30735.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=000145704.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000145704</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">9 7 8 9 4 5 16 17 6 18 19 7 20 21 8 22 23 24 25 26 27 10 11 12 13 28 14 29 15 30 15 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2228 1.4896 1.4856 1.4005 1.5354 1.5312 1.1075 1.1087 1.5338 1.1073 1.1077 1.5372 1.1078 1.1108 1.5388 1.1084 1.1081 1.1092 1.1175 1.1142 1.1155 1.5024 1.4001 1.4002 1.398 1.0898 1.398 1.0898 1.399 1.0888 1.399 1.0888 1.0891</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">7 7 8 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 2 2 2 5 5 24 2 2 2 6 6 26 1 1 2 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">8 9 9 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 2 10 10 11 12 12 13 28 28 14 29 29 15 30 30 15 31 31 14 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">117.736 117.4879 122.5194 113.4938 109.747 109.0832 109.8055 108.8281 105.572 112.5794 109.8845 108.9977 110.1977 109.1868 105.7562 113.7853 109.4675 110.196 108.8413 109.0058 105.1808 114.1718 109.5241 109.5898 108.068 109.7533 105.3518 112.5655 108.866 107.4679 111.1445 109.1314 107.4733 114.6801 109.7366 107.4278 109.051 109.1902 106.4275 120.3091 122.0908 117.4842 120.0143 119.3447 120.5804 119.5593 120.0875 120.3512 119.5502 120.1123 120.334 120.0864 119.8815 120.0313 120.093 119.8759 120.0298 120.1284 119.9378 119.933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 2 2 9 9 12 12 9 9 11 11 10 10 28 28 10 10 29 29 11 11 30 30 12 12 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">5 24 25 5 24 25 6 26 27 6 26 27 1 10 1 10 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 11 12 11 12 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">88.9167 -34.7805 -150.8958 -74.4674 161.8354 45.7202 -36.6985 -159.8264 84.8625 125.7932 2.6653 -112.6457 -7.8694 175.9638 -170.4021 13.4311 -73.3113 49.9208 165.3831 49.9584 173.1905 -71.3472 165.1722 -71.5957 43.8666 56.3566 178.3701 -66.4181 -66.881 55.1325 170.3444 178.0156 -59.9709 55.241 89.4598 -149.2186 -34.1092 -33.5973 87.7242 -157.1663 -149.3425 -28.0209 87.0885 -74.3791 48.0435 166.3977 163.2618 -74.3156 44.0387 49.0457 171.4683 -70.1775 -42.4059 81.0893 -162.9994 -164.5292 -41.0341 74.8773 81.0749 -155.43 -39.5186 -98.2518 78.932 77.842 -104.9742 177.5894 -1.8984 0.4409 -179.0469 -177.7266 1.6028 -0.5592 178.7702 -0.0427 -179.7303 179.4437 -0.2439 0.2796 179.8744 -179.0483 0.5465 -0.2333 -179.9079 179.4538 -0.2208 0.114 179.7885 -179.4802 0.1944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 7255 LenP2D= 24522.</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= 184 RedAO= T EigKep= 1.01D-03 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 10 out of a maximum of 192</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="90">0.00335 0.00463 0.00540 0.00645 0.00687 0.01258 0.01669 0.02022 0.02092 0.02098 0.02104 0.02108 0.02108 0.02110 0.02119 0.02163 0.02413 0.02479 0.03543 0.03636 0.04316 0.04521 0.04658 0.04719 0.04808 0.05009 0.05519 0.05796 0.06231 0.07200 0.07519 0.08440 0.08694 0.08715 0.08765 0.08811 0.09426 0.09677 0.12245 0.12477 0.12776 0.14925 0.15801 0.15978 0.15998 0.16009 0.16040 0.16565 0.21167 0.21959 0.22014 0.22849 0.23025 0.23553 0.24430 0.25948 0.27636 0.27769 0.28302 0.29046 0.29134 0.31395 0.31864 0.32046 0.32235 0.32474 0.32626 0.32727 0.32773 0.32790 0.32821 0.32840 0.32856 0.32887 0.33020 0.33958 0.34727 0.34849 0.34927 0.34948 0.34992 0.38526 0.41701 0.42091 0.44903 0.45425 0.45829 0.46880 0.50312 0.81741</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.27531797D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00060789 0.00000020</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000030 0.00000029</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="182">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="182">2.41562 2.80669 2.80200 2.63411 2.93048 2.92112 2.09897 2.09453 2.93080 2.09583 2.09306 2.92726 2.09516 2.08895 2.93088 2.09411 2.09374 2.09099 2.08517 2.08337 2.09923 2.85675 2.68195 2.68145 2.66933 2.07068 2.66592 2.06909 2.67207 2.07061 2.67471 2.07044 2.07078 2.07042 2.03278 2.17156 2.01333 1.88580 1.90401 1.90814 1.89214 1.85401 1.97681 1.91964 1.88956 1.91669 1.89817 1.85890 2.00707 1.90093 1.93149 1.88772 1.87283 1.85760 2.00927 1.92122 1.89963 1.85338 1.92487 1.84856 1.96801 1.89101 1.87068 1.93889 1.89839 1.89440 1.99008 1.87853 1.92650 1.90103 1.89294 1.87106 2.11247 2.08411 2.08645 2.14680 2.05278 2.07819 2.10178 2.09408 2.08691 2.10309 2.06965 2.11027 2.09692 2.09050 2.09575 2.09650 2.09178 2.09483 2.08934 2.09666 2.09711 1.56400 -0.58944 -2.63060 -1.44471 2.68503 0.64387 -0.64851 -2.75936 1.48721 2.34880 0.23796 -1.79865 0.08468 -3.03796 -2.91546 0.24509 -1.18415 0.96789 2.99252 0.95665 3.10868 -1.14987 2.96507 -1.16609 0.85855 0.90039 3.02185 -1.22506 -1.22846 0.89300 2.92928 3.04069 -1.12104 0.91525 1.52735 -2.66225 -0.64343 -0.62630 1.46728 -2.79708 -2.65420 -0.56062 1.45821 -1.25251 0.87411 2.95818 2.90206 -1.25450 0.82957 0.90440 3.03102 -1.16809 -0.75853 1.33974 -2.91255 -2.88908 -0.79081 1.24009 1.39894 -2.78597 -0.75508 -2.31644 0.71240 0.80650 -2.44784 3.04383 -0.06655 0.01655 -3.09384 -3.06803 0.05368 -0.03461 3.08711 0.01041 -3.12543 3.12092 -0.01491 0.02572 -3.12900 -3.09553 0.03293 -0.01957 3.13541 3.11625 -0.01195 0.00159 3.12979 -3.12685 0.00135</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="182">-0.00006 -0.00002 -0.00002 0.00003 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 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="182">-0.00007 0.00006 0.00006 0.00008 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00005 -0.00001 0.00001 0.00002 -0.00004 0.00003 -0.00001 0.00003 -0.00004 0.00004 -0.00005 -0.00001 0.00003 0.00000 0.00004 0.00001 -0.00007 -0.00005 0.00001 0.00004 0.00004 0.00001 -0.00004 0.00006 -0.00007 0.00003 0.00001 0.00003 -0.00007 0.00007 0.00002 -0.00001 -0.00004 0.00001 -0.00005 -0.00001 0.00003 -0.00002 0.00013 -0.00010 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00015 -0.00004 0.00047 0.00047 0.00058 0.00021 0.00021 0.00026 -0.00047 -0.00046 -0.00041 -0.00043 -0.00027 0.00023 0.00039 -0.00007 -0.00011 -0.00017 -0.00005 -0.00009 -0.00014 -0.00007 -0.00011 -0.00017 0.00004 0.00010 0.00004 -0.00001 0.00005 -0.00002 0.00003 0.00009 0.00002 0.00006 0.00008 0.00005 0.00008 0.00011 0.00008 0.00014 0.00017 0.00014 -0.00004 -0.00008 -0.00014 -0.00010 -0.00013 -0.00020 -0.00004 -0.00007 -0.00014 -0.00008 -0.00005 -0.00012 -0.00010 -0.00006 -0.00014 -0.00007 -0.00003 -0.00011 -0.00006 0.00012 -0.00021 -0.00003 0.00015 0.00021 -0.00004 0.00003 -0.00012 -0.00016 0.00006 0.00003 0.00001 0.00001 -0.00005 -0.00005 -0.00006 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00002 0.00000 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="182">-0.00004 -0.00013 -0.00011 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00007 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00007 -0.00009 -0.00011 -0.00002 0.00007 0.00004 0.00003 0.00000 -0.00005 -0.00005 0.00004 0.00004 0.00000 0.00003 0.00005 0.00003 -0.00002 -0.00009 0.00001 0.00001 0.00006 0.00002 -0.00001 -0.00003 -0.00005 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00008 0.00007 -0.00005 -0.00006 0.00003 0.00008 -0.00002 0.00004 0.00010 0.00002 -0.00012 -0.00013 0.00010 0.00005 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00001 0.00002 -0.00003 0.00003 0.00001 -0.00003 0.00005 0.00004 -0.00006 0.00033 0.00031 0.00021 -0.00001 -0.00003 -0.00006 -0.00029 -0.00031 -0.00034 -0.00018 0.00008 0.00010 0.00037 0.00005 0.00003 0.00006 0.00002 -0.00001 0.00002 0.00004 0.00002 0.00005 0.00004 -0.00003 -0.00001 0.00011 0.00005 0.00007 0.00008 0.00001 0.00003 0.00007 0.00009 0.00010 0.00015 0.00017 0.00017 0.00009 0.00011 0.00012 -0.00011 -0.00008 -0.00004 -0.00011 -0.00008 -0.00003 -0.00008 -0.00005 -0.00001 -0.00008 -0.00014 -0.00006 -0.00013 -0.00018 -0.00011 -0.00009 -0.00014 -0.00007 0.00049 0.00076 0.00023 0.00050 0.00012 0.00005 -0.00015 -0.00023 -0.00004 -0.00008 0.00020 0.00017 -0.00001 0.00002 0.00007 0.00010 -0.00009 -0.00006 -0.00006 -0.00002 0.00012 0.00000 0.00009 -0.00003 -0.00007 0.00005 -0.00011 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="182">-0.00011 -0.00007 -0.00006 0.00009 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00005 0.00001 -0.00005 0.00003 0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00004 0.00004 -0.00012 -0.00014 0.00003 0.00006 0.00005 0.00005 -0.00004 -0.00003 -0.00006 0.00007 0.00000 0.00004 -0.00002 0.00004 0.00005 -0.00001 -0.00006 0.00003 -0.00006 0.00001 0.00004 0.00002 0.00001 -0.00004 -0.00005 0.00004 -0.00004 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00004 0.00002 0.00004 -0.00001 -0.00001 0.00009 0.00004 -0.00014 0.00000 0.00000 0.00005 -0.00003 0.00004 -0.00001 -0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00003 0.00001 -0.00004 -0.00009 -0.00011 -0.00010 0.00080 0.00078 0.00079 0.00020 0.00017 0.00021 -0.00076 -0.00078 -0.00075 -0.00061 -0.00019 0.00033 0.00075 -0.00002 -0.00008 -0.00010 -0.00003 -0.00009 -0.00012 -0.00003 -0.00010 -0.00012 0.00008 0.00008 0.00003 0.00010 0.00010 0.00005 0.00010 0.00010 0.00005 0.00013 0.00017 0.00015 0.00023 0.00027 0.00025 0.00023 0.00028 0.00026 -0.00015 -0.00016 -0.00018 -0.00020 -0.00021 -0.00023 -0.00012 -0.00012 -0.00015 -0.00016 -0.00018 -0.00019 -0.00022 -0.00024 -0.00025 -0.00015 -0.00018 -0.00018 0.00043 0.00088 0.00002 0.00047 0.00027 0.00026 -0.00019 -0.00020 -0.00017 -0.00023 0.00026 0.00020 0.00000 0.00003 0.00001 0.00005 -0.00016 -0.00008 -0.00009 -0.00001 0.00011 0.00000 0.00008 -0.00003 -0.00003 0.00007 -0.00011 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="182">2.41551 2.80662 2.80195 2.63420 2.93048 2.92114 2.09897 2.09454 2.93080 2.09584 2.09305 2.92725 2.09516 2.08897 2.93083 2.09414 2.09373 2.09098 2.08518 2.08342 2.09925 2.85670 2.68197 2.68147 2.66938 2.07064 2.66591 2.06909 2.67206 2.07060 2.67474 2.07044 2.07078 2.07039 2.03282 2.17144 2.01319 1.88583 1.90407 1.90819 1.89219 1.85396 1.97679 1.91958 1.88964 1.91669 1.89821 1.85888 2.00711 1.90098 1.93148 1.88766 1.87286 1.85754 2.00928 1.92125 1.89965 1.85339 1.92483 1.84851 1.96805 1.89097 1.87070 1.93890 1.89835 1.89440 1.99009 1.87849 1.92652 1.90106 1.89293 1.87105 2.11256 2.08415 2.08631 2.14680 2.05278 2.07824 2.10175 2.09412 2.08690 2.10306 2.06964 2.11031 2.09690 2.09051 2.09576 2.09650 2.09181 2.09480 2.08937 2.09667 2.09707 1.56391 -0.58955 -2.63071 -1.44391 2.68581 0.64466 -0.64832 -2.75918 1.48742 2.34804 0.23718 -1.79940 0.08407 -3.03815 -2.91513 0.24584 -1.18416 0.96780 2.99242 0.95662 3.10859 -1.14998 2.96503 -1.16618 0.85843 0.90047 3.02192 -1.22503 -1.22836 0.89310 2.92933 3.04080 -1.12094 0.91530 1.52748 -2.66208 -0.64327 -0.62607 1.46755 -2.79683 -2.65397 -0.56034 1.45846 -1.25266 0.87396 2.95800 2.90185 -1.25471 0.82933 0.90428 3.03090 -1.16824 -0.75869 1.33955 -2.91274 -2.88930 -0.79105 1.23984 1.39879 -2.78615 -0.75525 -2.31601 0.71329 0.80652 -2.44737 3.04410 -0.06630 0.01636 -3.09403 -3.06820 0.05345 -0.03435 3.08731 0.01041 -3.12539 3.12094 -0.01487 0.02557 -3.12908 -3.09561 0.03292 -0.01946 3.13542 3.11632 -0.01198 0.00156 3.12986 -3.12695 0.00135</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">0.000056 0.000007 0.002795 0.000608</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">-4.887829e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">9 7 8 9 4 5 16 17 6 18 19 7 20 21 8 22 23 24 25 26 27 10 11 12 13 28 14 29 15 30 15 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2783 1.4852 1.4828 1.3939 1.5507 1.5458 1.1107 1.1084 1.5509 1.1091 1.1076 1.549 1.1087 1.1054 1.551 1.1082 1.108 1.1065 1.1034 1.1025 1.1109 1.5117 1.4192 1.419 1.4125 1.0958 1.4107 1.0949 1.414 1.0957 1.4154 1.0956 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">7 7 8 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 2 2 2 5 5 24 2 2 2 6 6 26 1 1 2 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">8 9 9 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 2 10 10 11 12 12 13 28 28 14 29 29 15 30 30 15 31 31 14 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">118.6265 116.4695 124.4215 115.3551 108.0483 109.0915 109.3284 108.4119 106.2267 113.2632 109.9872 108.264 109.8182 108.7572 106.5072 114.9967 108.9154 110.6664 108.1584 107.3054 106.4325 115.1225 110.0777 108.8406 106.191 110.2869 105.9146 112.7589 108.347 107.1819 111.0901 108.77 108.5414 114.0232 107.6321 110.3802 108.9208 108.4576 107.2039 121.0357 119.4105 119.545 123.0027 117.6159 119.0716 120.4231 119.9819 119.571 120.4982 118.5824 120.9095 120.1447 119.7769 120.0776 120.1207 119.8501 120.0249 119.7105 120.1297 120.1553</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 2 2 9 9 12 12 9 9 11 11 10 10 28 28 10 10 29 29 11 11 30 30 12 12 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">5 24 25 5 24 25 6 26 27 6 26 27 1 10 1 10 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 11 12 11 12 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">89.6107 -33.7727 -150.7225 -82.7757 153.8409 36.891 -37.1571 -158.0994 85.2111 134.5765 13.6341 -103.0553 4.8517 -174.0621 -167.0437 14.0425 -67.8466 55.4557 171.4589 54.812 178.1143 -65.8825 169.8859 -66.8118 49.1914 51.5885 173.139 -70.1906 -70.3856 51.1649 167.8354 174.2188 -64.2307 52.4398 87.5109 -152.5359 -36.8656 -35.8844 84.0688 -160.2609 -152.0743 -32.1212 83.5492 -71.7638 50.083 169.4912 166.2756 -71.8777 47.5306 51.8182 173.6649 -66.9268 -43.4608 76.7614 -166.8771 -165.532 -45.3099 71.0517 80.1535 -159.6243 -43.2627 -132.7224 40.8176 46.2092 -140.2508 174.3986 -3.8133 0.9482 -177.2637 -175.7854 3.0758 -1.983 176.8783 0.5964 -179.0737 178.8156 -0.8545 1.4739 -179.2785 -177.3606 1.887 -1.1213 179.646 178.5478 -0.6849 0.0912 179.3236 -179.1551</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.118415"
                                 y3="2.160571"
                                 z3="-0.652662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.986556"
                                 y3="0.554721"
                                 z3="0.708443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.68551"
                                 y3="-0.434263"
                                 z3="-0.701582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.648753"
                                 y3="-1.554571"
                                 z3="-0.535333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.083495"
                                 y3="0.971362"
                                 z3="-0.621431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.160897"
                                 y3="-1.695479"
                                 z3="0.911973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.308471"
                                 y3="1.240673"
                                 z3="0.678508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.936805"
                                 y3="-0.827103"
                                 z3="1.251652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.037479"
                                 y3="1.089909"
                                 z3="-0.082935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.341973"
                                 y3="0.345782"
                                 z3="-0.1252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.243208"
                                 y3="0.451109"
                                 z3="0.941087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.668976"
                                 y3="-0.401722"
                                 z3="-1.263082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.475813"
                                 y3="-0.204638"
                                 z3="0.869635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.902341"
                                 y3="-1.056874"
                                 z3="-1.326665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.804037"
                                 y3="-0.959564"
                                 z3="-0.261494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.481861"
                                 y3="-0.545386"
                                 z3="0.059961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.191801"
                                 y3="-0.551345"
                                 z3="-1.680903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.790763"
                                 y3="-1.377211"
                                 z3="-1.21242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.097541"
                                 y3="-2.512728"
                                 z3="-0.863132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.889924"
                                 y3="1.724551"
                                 z3="-0.719753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.411045"
                                 y3="1.150478"
                                 z3="-1.487233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.898342"
                                 y3="-2.753402"
                                 z3="1.113045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.990657"
                                 y3="-1.461742"
                                 z3="1.608139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.895181"
                                 y3="0.92765"
                                 z3="1.566316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.119096"
                                 y3="2.338138"
                                 z3="0.771352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.015735"
                                 y3="-1.34009"
                                 z3="0.891332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.840222"
                                 y3="-0.747079"
                                 z3="2.360076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.98678"
                                 y3="1.047721"
                                 z3="1.816257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.970037"
                                 y3="-0.462152"
                                 z3="-2.096998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.182443"
                                 y3="-0.122697"
                                 z3="1.69395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.162938"
                                 y3="-1.637942"
                                 z3="-2.209857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.765546"
                                 y3="-1.468177"
                                 z3="-0.315243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17NO/c15-13(12-8-4-3-5-9-12)14-10-6-1-2-7-11-14/h3-5,8-9H,1-2,6-7,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,5,6,11,12,7,8,10,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,15.1/rA:32O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s2s6;s1s2;s9;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.277066 0.000000 4.411318 3.201658 0.000000 4.496516 2.959559 1.535446 0.000000 3.194823 2.517798 1.531218 2.564518 0.000000 4.635616 2.546351 2.553169 1.533804 3.211628 0.000000 2.722971 1.489592 2.570271 3.066364 1.537216 2.949114 0.000000 3.636258 1.485594 3.394823 2.579397 3.369153 1.538785 2.546696 0.000000 1.222787 1.400483 4.070193 3.796549 3.169308 3.685252 2.471034 2.530867 0.000000 2.388390 2.482068 5.120183 4.439082 4.496928 4.184803 3.843503 2.909332 1.502403 0.000000 3.322583 3.239789 6.215460 5.489431 5.575472 4.899472 4.627109 3.441331 2.514344 1.400102 0.000000 3.183194 3.442898 5.383945 4.527854 4.988292 4.590490 4.720945 3.646221 2.505892 1.400167 2.432164 0.000000 4.563998 4.529387 7.335257 6.427018 6.828673 5.830686 5.965182 4.472650 3.795442 2.417836 1.398007 2.802139 0.000000 4.464437 4.675727 6.646665 5.629259 6.359350 5.572764 6.037549 4.630287 3.789852 2.417790 2.801994 1.398019 2.424646 0.000000 5.027314 5.116993 7.520833 6.485948 7.162131 6.123645 6.564099 4.978227 4.291757 2.790029 2.423301 2.423397 1.398963 1.398969 0.000000 5.183599 3.721280 1.107462 2.175572 2.172613 2.726814 2.880318 3.750588 4.808227 5.894532 6.855358 6.293161 8.006014 7.530657 8.302468 0.000000 5.000424 4.148006 1.108652 2.167900 2.160893 3.486634 3.510709 4.389866 4.809784 5.817878 7.020619 5.877556 8.088124 7.120948 8.131100 1.764873 0.000000 3.952971 2.840568 2.177194 1.107272 2.745218 2.179757 3.270619 2.665242 3.271832 3.736949 4.924761 3.594988 5.783312 4.705411 5.690385 3.090776 2.581959 0.000000 5.546099 4.041701 2.166062 1.107668 3.492492 2.167071 4.133679 3.461564 4.839013 5.331501 6.368920 5.228383 7.179049 6.191362 7.099723 2.576602 2.390225 1.766089 0.000000 3.797222 3.440609 2.168546 3.511005 1.107831 4.165173 2.165702 4.372446 4.028995 5.443091 6.480382 5.976421 7.778304 7.364749 8.161587 2.472035 2.488904 3.777582 4.313115 0.000000 2.640634 2.684230 2.180118 2.877483 1.110804 3.730715 2.170044 3.685879 2.823294 4.072814 5.296029 4.371057 6.484309 5.755889 6.676972 3.091608 2.470790 2.617152 3.778870 1.762291 0.000000 5.516611 3.455247 3.444597 2.171972 4.276314 1.108407 4.038522 2.157404 4.466409 4.651648 5.239360 4.888981 5.952897 5.645968 6.133868 3.557934 4.232630 2.704304 2.324065 5.232362 4.718537 0.000000 5.146081 2.981945 2.621706 2.172553 3.301454 1.108053 2.938135 2.179027 4.305840 5.004327 5.612246 5.574920 6.628796 6.595788 7.065096 2.336718 3.617923 3.066341 2.687597 4.047249 4.091573 1.762571 0.000000 3.762232 2.125529 2.760940 3.261760 2.196272 2.801454 1.109241 2.648284 3.368509 4.599269 5.198177 5.532111 6.508226 6.776351 7.195970 2.637517 3.796456 3.775380 4.216559 2.617380 3.099710 3.840480 2.391664 0.000000 2.462127 2.113571 3.508475 4.140187 2.176692 4.036284 1.117547 3.412807 2.634141 4.092956 4.755984 5.098553 6.146412 6.414251 6.857486 3.795187 4.319580 4.224568 5.211506 2.394935 2.568458 5.107765 3.987345 1.795481 0.000000 3.827413 2.136879 4.101847 3.002359 4.128246 2.174499 3.458651 1.114162 2.618573 2.391416 2.883348 2.891416 3.671598 3.676260 4.008050 4.611834 4.967700 2.752794 3.735071 5.195860 4.194998 2.364491 3.062478 3.726856 4.238854 0.000000 4.248767 2.108077 4.191332 3.508022 4.107882 2.177303 2.989077 1.115498 3.180124 3.483234 3.599545 4.420704 4.598240 5.262586 5.337314 4.311930 5.253656 3.750110 4.313012 4.989487 4.568369 2.588443 2.387577 2.767242 3.698395 1.785679 0.000000 3.430137 3.211079 6.380491 5.812922 5.626352 5.054315 4.447571 3.518678 2.721853 2.162811 1.089782 3.418218 2.163727 3.891726 3.413014 6.889549 7.277500 5.415073 6.760639 6.436233 5.501315 5.480622 5.578136 4.889829 4.428907 3.250722 3.392490 0.000000 3.185830 3.568303 4.860255 4.089966 4.545699 4.514172 4.620786 3.870748 2.708322 2.163118 3.418329 1.089763 3.891804 2.163540 3.412924 5.863667 5.179350 3.040037 4.719373 5.504334 3.795274 4.876659 5.514918 5.503756 5.060810 3.266900 4.819101 4.315906 0.000000 5.405301 5.305532 8.230451 7.327019 7.704013 6.582028 6.709833 5.186378 4.669953 3.405444 2.157936 3.890939 1.088823 3.411079 2.160393 8.827160 9.038879 6.760176 8.077690 8.625624 7.430679 6.650865 7.297518 7.156276 6.827612 4.444203 5.104972 2.491139 4.980569 0.000000 5.255553 5.526531 7.115123 6.048697 6.953380 6.171900 6.823884 5.426546 4.661916 3.405418 3.890821 2.157903 3.411088 1.088843 2.160399 8.049143 7.453366 5.059843 6.463166 7.954221 6.274293 6.156499 7.243954 7.585681 7.252358 4.450848 6.140294 4.980535 2.490790 4.309880 0.000000 6.093828 6.182777 8.522827 7.418068 8.225117 7.037992 7.639838 5.948356 5.380742 3.879100 3.409430 3.409468 2.159601 2.159555 1.089071 9.300906 9.107122 6.618035 7.951063 9.234409 7.728802 6.935360 7.991128 8.244209 7.941475 4.932837 6.253155 4.312143 4.311917 2.487405 2.487315 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1931667 0.3733074 0.3466664</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.91443 -9.90801 -9.90775 -9.90758 -9.90735 -9.90683 -9.89859 -9.89261 -9.88986 -9.88747 -0.96218 -0.84595 -0.78865 -0.73028 -0.70515 -0.69240 -0.68396 -0.63370 -0.60250 -0.57116 -0.55380 -0.54076 -0.51026 -0.49253 -0.46855 -0.44218 -0.42515 -0.41771 -0.41198 -0.39977 -0.39428 -0.38149 -0.37569 -0.37043 -0.36240 -0.35236 -0.33834 -0.33446 -0.32072 -0.31529 -0.31002 -0.30323 -0.29650 -0.28354 -0.28060 -0.27149 -0.23436 -0.23325 -0.19891 -0.18953</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.04216 -0.04052 -0.00807 0.07550 0.08178 0.08904 0.09420 0.10317 0.10860 0.11440 0.11576 0.11892 0.12854 0.13547 0.14144 0.14269 0.15031 0.15770 0.16244 0.16760 0.17344 0.18714 0.19699 0.20231 0.20699 0.21242 0.21867 0.22349 0.23135 0.24901 0.25624 0.26156 0.26972 0.27157 0.28162 0.28828 0.29552 0.29893 0.30737 0.31196 0.31909 0.32366 0.34135 0.34960 0.35717 0.36573 0.36734 0.38401 0.38441 0.38569 0.39829 0.40541 0.41472 0.41875 0.42712 0.43388 0.43720 0.45417 0.47012 0.47578 0.48886 0.49839 0.50926 0.51797 0.53051 0.54318 0.55858 0.57601 0.59277 0.60871 0.63024 0.64447 0.65074 0.65744 0.68723 0.71071 0.72929 0.74562 0.77228 0.80588 0.83556 0.85823 0.88630 0.91081 0.92441 0.92925 0.94557 0.94854 0.95938 0.98047 0.99383 1.00611 1.04164 1.04619 1.09016 1.09980 1.12094 1.12918 1.13956 1.14883 1.15495 1.16511 1.18953 1.19404 1.19625 1.24964 1.30409 1.33343 1.34141 1.40503 1.44473 1.50879 1.55206 1.72699 22.31263 22.46635 22.52529 22.55121 22.55565 22.59292 22.60029 22.65338 22.66472 22.67642 22.68645 22.68963 22.79512 31.51231 41.58186</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="184">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="184">-18.72351 -14.01880 -9.98576 -9.93056 -9.92470 -9.91443 -9.90801 -9.90775 -9.90758 -9.90735 -9.90683 -9.89859 -9.89261 -9.88986 -9.88747 -0.96218 -0.84595 -0.78865 -0.73028 -0.70515 -0.69240 -0.68396 -0.63370 -0.60250 -0.57116 -0.55380 -0.54076 -0.51026 -0.49253 -0.46855 -0.44218 -0.42515 -0.41771 -0.41198 -0.39977 -0.39428 -0.38149 -0.37569 -0.37043 -0.36240 -0.35236 -0.33834 -0.33446 -0.32072 -0.31529 -0.31002 -0.30323 -0.29650 -0.28354 -0.28060 -0.27149 -0.23436 -0.23325 -0.19891 -0.18953 -0.04216 -0.04052 -0.00807 0.07550 0.08178 0.08904 0.09420 0.10317 0.10860 0.11440 0.11576 0.11892 0.12854 0.13547 0.14144 0.14269 0.15031 0.15770 0.16244 0.16760 0.17344 0.18714 0.19699 0.20231 0.20699 0.21242 0.21867 0.22349 0.23135 0.24901 0.25624 0.26156 0.26972 0.27157 0.28162 0.28828 0.29552 0.29893 0.30737 0.31196 0.31909 0.32366 0.34135 0.34960 0.35717 0.36573 0.36734 0.38401 0.38441 0.38569 0.39829 0.40541 0.41472 0.41875 0.42712 0.43388 0.43720 0.45417 0.47012 0.47578 0.48886 0.49839 0.50926 0.51797 0.53051 0.54318 0.55858 0.57601 0.59277 0.60871 0.63024 0.64447 0.65074 0.65744 0.68723 0.71071 0.72929 0.74562 0.77228 0.80588 0.83556 0.85823 0.88630 0.91081 0.92441 0.92925 0.94557 0.94854 0.95938 0.98047 0.99383 1.00611 1.04164 1.04619 1.09016 1.09980 1.12094 1.12918 1.13956 1.14883 1.15495 1.16511 1.18953 1.19404 1.19625 1.24964 1.30409 1.33343 1.34141 1.40503 1.44473 1.50879 1.55206 1.72699 22.31263 22.46635 22.52529 22.55121 22.55565 22.59292 22.60029 22.65338 22.66472 22.67642 22.68645 22.68963 22.79512 31.51231 41.58186</array>
                     <matrix cols="184"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.0452 -9.7640 1.7188 3.2411 -0.3539 5.7326</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-51.9411 -2.1274 0.0712 -6.9946 -4.8590 9.8553 -17.1576 0.9072 8.2062 -8.1945</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3206.2493 -840.3778 -530.8371 40.1936 -41.7269 -53.5625 17.4086 -16.0660 10.4908 -681.4078 -621.5013 -228.0292 24.7133 4.0826 -11.7159</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="O"
                                 id="a1"
                                 x3="0.113984"
                                 y3="1.905679"
                                 z3="-1.116976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.978559"
                                 y3="0.483947"
                                 z3="0.509532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.86036"
                                 y3="-0.460062"
                                 z3="-0.563976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.924349"
                                 y3="-1.657542"
                                 z3="-0.2562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.159682"
                                 y3="0.911789"
                                 z3="-0.692621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.294818"
                                 y3="-1.594769"
                                 z3="1.159807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.22918"
                                 y3="1.284837"
                                 z3="0.488278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.968075"
                                 y3="-0.797276"
                                 z3="1.255804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.05427"
                                 y3="0.922623"
                                 z3="-0.317402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.402394"
                                 y3="0.241804"
                                 z3="-0.251324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.05685"
                                 y3="-0.060074"
                                 z3="0.971278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.089472"
                                 y3="0.023207"
                                 z3="-1.473452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.366357"
                                 y3="-0.589683"
                                 z3="0.969859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.38893"
                                 y3="-0.525974"
                                 z3="-1.475951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.031652"
                                 y3="-0.835315"
                                 z3="-0.253429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.627001"
                                 y3="-0.407533"
                                 z3="0.238032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.409963"
                                 y3="-0.662065"
                                 z3="-1.505057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.123758"
                                 y3="-1.719312"
                                 z3="-1.021229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.514732"
                                 y3="-2.590699"
                                 z3="-0.342447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.93149"
                                 y3="1.702092"
                                 z3="-0.787366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.552968"
                                 y3="0.954948"
                                 z3="-1.615656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.067375"
                                 y3="-2.61753"
                                 z3="1.520697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.042642"
                                 y3="-1.182746"
                                 z3="1.865898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.744372"
                                 y3="1.151999"
                                 z3="1.458478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.936308"
                                 y3="2.34401"
                                 z3="0.388645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.149951"
                                 y3="-1.41411"
                                 z3="0.848819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.742172"
                                 y3="-0.618252"
                                 z3="2.328624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.557465"
                                 y3="0.144879"
                                 z3="1.924845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.597071"
                                 y3="0.307159"
                                 z3="-2.40927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.867424"
                                 y3="-0.804652"
                                 z3="1.920289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.905045"
                                 y3="-0.701284"
                                 z3="-2.426369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.045311"
                                 y3="-1.251594"
                                 z3="-0.254357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17NO/c15-13(12-8-4-3-5-9-12)14-10-6-1-2-7-11-14/h3-5,8-9H,1-2,6-7,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,5,6,11,12,7,8,10,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,15.1/rA:32O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s2s6;s1s2;s9;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.326873 0.000000 4.465185 3.216885 0.000000 4.619051 2.993062 1.550742 0.000000 3.231744 2.526958 1.545793 2.616736 0.000000 4.710935 2.544888 2.590349 1.550911 3.234549 0.000000 2.726966 1.485237 2.610108 3.113696 1.549039 2.957599 0.000000 3.696690 1.482756 3.433748 2.617866 3.394172 1.550953 2.552386 0.000000 1.278291 1.393912 4.158960 3.941214 3.235799 3.746681 2.448360 2.545234 0.000000 2.411894 2.511269 5.318547 4.725277 4.632079 4.362758 3.850099 2.995037 1.511727 0.000000 3.596874 3.118153 6.126204 5.373169 5.561050 4.618208 4.517979 3.126435 2.576182 1.419225 0.000000 2.919931 3.682028 6.038311 5.426327 5.380790 5.364131 4.908244 4.179788 2.507479 1.418964 2.446366 0.000000 4.763872 4.499209 7.388835 6.497424 6.899814 5.752841 5.920792 4.348811 3.861868 2.457602 1.412549 2.824152 0.000000 4.279276 4.902759 7.306726 6.528838 6.750191 6.355669 6.220964 5.149717 3.815839 2.456729 2.824965 1.410743 2.446743 0.000000 5.044310 5.236868 7.907029 7.004428 7.413538 6.526732 6.651556 5.222691 4.349024 2.841336 2.449643 2.448996 1.413996 1.415395 0.000000 5.249221 3.765578 1.110727 2.169289 2.181685 2.774576 2.945553 3.817787 4.898175 6.083972 6.732922 6.944475 8.028855 8.197982 8.683133 0.000000 5.019896 4.140827 1.108378 2.181209 2.168011 3.527787 3.538309 4.414435 4.883763 6.014343 6.950849 6.535538 8.160981 7.800135 8.535658 1.774895 0.000000 4.145952 2.917029 2.193303 1.109068 2.846720 2.191276 3.363724 2.714891 3.495568 4.107611 4.919414 4.581723 5.948264 5.658670 6.265783 3.093983 2.564878 0.000000 5.690553 4.075719 2.169827 1.107598 3.537811 2.176427 4.166837 3.500890 5.008177 5.675341 6.258791 6.286396 7.285300 7.294413 7.748368 2.517998 2.423373 1.776195 0.000000 3.837113 3.447552 2.174827 3.547339 1.108712 4.164068 2.167770 4.382146 4.088364 5.556086 6.485234 6.288191 7.848479 7.682901 8.374673 2.446568 2.516596 3.876673 4.335862 0.000000 2.664810 2.686453 2.194894 2.968359 1.105422 3.777684 2.154114 3.718529 2.912765 4.244392 5.382650 4.737153 6.641474 6.125259 6.958299 3.097439 2.464832 2.772947 3.888145 1.773305 0.000000 5.588602 3.439061 3.495043 2.193934 4.306739 1.108158 4.039869 2.142885 4.518038 4.832716 4.883818 5.763489 5.825893 6.567021 6.597116 3.616767 4.297297 2.696547 2.359421 5.240345 4.778611 0.000000 5.197398 2.979603 2.663686 2.177779 3.308594 1.107957 2.940837 2.196504 4.334771 5.125458 5.297694 6.240527 6.498452 7.277666 7.393098 2.400228 3.674781 3.076971 2.661200 4.018974 4.114698 1.768874 0.000000 3.757650 2.113028 2.816823 3.296367 2.203953 2.799293 1.106506 2.644992 3.322463 4.576849 4.975763 5.765105 6.372850 7.003132 7.265986 2.732384 3.853253 3.844286 4.224284 2.599166 3.086384 3.830346 2.388722 0.000000 2.404141 2.095645 3.531612 4.171867 2.171874 4.029541 1.103426 3.399576 2.545829 3.996969 4.697275 5.006040 6.087907 6.330220 6.792416 3.851429 4.329153 4.305052 5.232330 2.403292 2.515350 5.090737 3.980485 1.793990 0.000000 3.858320 2.098649 4.083299 2.996266 4.104183 2.174812 3.426004 1.102474 2.619560 2.522328 2.591984 3.531832 3.613689 4.326316 4.362998 4.629280 4.924836 2.736081 3.758354 5.166028 4.178584 2.361389 3.075003 3.699679 4.186442 0.000000 4.317059 2.140051 4.256202 3.538833 4.160925 2.174955 3.036415 1.110866 3.163868 3.463378 3.160454 4.783875 4.327478 5.616876 5.431713 4.416659 5.305820 3.787166 4.325767 5.026444 4.616415 2.531012 2.413490 2.810649 3.736907 1.781555 0.000000 3.891893 2.923953 5.992747 5.300220 5.448922 4.295548 4.207364 2.777341 2.809297 2.183840 1.095756 3.441840 2.173401 3.920424 3.439079 6.434137 6.930050 5.070104 6.192833 6.317406 5.485164 4.575336 4.788220 4.442701 4.404831 2.550205 2.456366 0.000000 2.674509 3.896733 5.811824 5.379498 5.093050 5.612703 4.898146 4.607876 2.671131 2.167694 3.431379 1.094917 3.918317 2.185396 3.446750 6.801328 6.151541 4.458454 6.228954 5.928017 4.274608 6.117730 6.482578 5.875488 4.945893 4.077989 5.364334 4.337333 0.000000 5.694074 5.209057 8.124590 7.182806 7.691143 6.259060 6.601909 4.880947 4.746670 3.447804 2.175591 3.919687 1.095718 3.441084 2.180128 8.668503 8.959267 6.736719 7.925033 8.627758 7.537940 6.218363 6.920616 6.910688 6.778149 4.202236 4.631399 2.497507 5.013552 0.000000 4.966221 5.820127 7.989256 7.229431 7.451057 7.217843 7.075914 6.108593 4.681162 3.447245 3.920584 2.174682 3.440495 1.095629 2.180748 8.943217 8.365985 6.273536 7.935093 8.359056 6.716121 7.410879 8.180814 7.920949 7.163764 5.260985 6.649321 5.015994 2.518728 4.348050 0.000000 6.109894 6.315271 8.946137 7.979992 8.496718 7.482989 7.739717 6.216736 5.444418 3.937143 3.442790 3.442135 2.180761 2.182296 1.095807 9.721549 9.555836 7.225123 8.664600 9.465269 8.028438 7.457003 8.361532 8.330080 7.879392 5.313582 6.369291 4.343286 4.354735 2.513217 2.514097 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2292697 0.3482154 0.3185601</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= 183 183 183 183 183 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 7216 LenP2D= 24244.</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= 184 RedAO= T EigKep= 1.02D-03 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 183 183 183 183 183 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-634.389828801156</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.360061059638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029767741517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.581267698166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.221206638528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.515713149629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.065554548537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.679729708907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164016559278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.704154602395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024424893487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.704625982448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000471380053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.704814287826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000188305378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.704836792570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022504745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.704839675323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002882753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.705103950560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000264275237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.705104335684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000385124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.705104159315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000176369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.705104412361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000253047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.705104426006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.705104426372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.705104426414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.705104426418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-634.705104426</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.319081490503e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.469129474803e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.206251812423e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=148136820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122390 IEndB=      122390 NGot=   402653184 MDV=   257682085</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682085 LenY=   257647788</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=  17020 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">3.63538104e-01 -1.39908183e+00 6.25612372e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004742829 0.061617367 -0.037863462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002387571 -0.013671426 -0.005391682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005485394 0.000048719 -0.008726194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003507520 -0.007346139 -0.004439467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002311909 0.005635716 -0.006253305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000852523 -0.004794441 0.005646626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008016639 0.013412596 0.005762421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010193572 0.000913576 0.012155559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003909749 -0.045028067 0.037427545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012341955 0.002699906 0.000984140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000080991 0.002994679 0.006464873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002224039 -0.000735171 -0.006539238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006519291 0.001721724 0.007757915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002043447 -0.005149005 -0.008971090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010024838 -0.005570596 -0.000432215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000116315 -0.001336497 0.001953086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000162164 0.000801550 -0.000556725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000927103 0.000404539 -0.000704894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000707795 0.000044478 0.000517177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000892544 0.000343244 0.001488925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000245256 -0.000235494 0.003675165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002348837 0.001219261 0.001431673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000972709 -0.000250689 -0.001204203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001991705 -0.000245917 -0.001504431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000358135 -0.007938557 -0.000821017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005396417 0.006707891 0.000479840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000029991 -0.003489756 -0.002299157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001484218 0.001845200 0.003266503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002805784 -0.000079182 -0.002876379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003175464 0.000350003 0.003486412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001232668 -0.002660437 -0.003726555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004055933 -0.002229074 -0.000187848</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061617367</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010546516</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">-634.715518802095</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.715537764247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018962153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.715536981469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000782778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.715537898862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000917393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.715537909717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.715537915045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.715537915338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.715537915329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.715537915360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-634.715537915</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.313913260740e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.439614852220e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.191846761140e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=148136820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122390 IEndB=      122390 NGot=   402653184 MDV=   257682085</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682085 LenY=   257647788</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=  17020 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="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-18.719938 -14.025310 -9.988675 -9.935640 -9.923525 -9.919551 -9.913209 -9.912348 -9.911818 -9.909951 -9.908261 -9.902711 -9.894831 -9.891659 -9.887195 -0.933483 -0.845610 -0.780385 -0.725597 -0.704411 -0.688177 -0.678893 -0.635628 -0.604912 -0.571052 -0.550371 -0.539386 -0.509394 -0.489874 -0.469969 -0.441758 -0.424716 -0.417191 -0.406106 -0.400876 -0.391091 -0.377384 -0.375289 -0.370747 -0.361014 -0.350395 -0.337087 -0.334032 -0.317177 -0.313105 -0.306525 -0.300002 -0.296373 -0.283375 -0.278756 -0.273433 -0.231393 -0.230222 -0.198111 -0.187964 -0.061322 -0.041389 0.004976 0.076832 0.084373 0.088735 0.092311 0.102848 0.108327 0.112584 0.115684 0.120624 0.127019 0.131600 0.138514 0.144544 0.153564 0.160109 0.165072 0.169778 0.171279 0.186066 0.198482 0.201537 0.204525 0.213507 0.214988 0.221295 0.234896 0.244870 0.251747 0.265518 0.270581 0.275314 0.282341 0.284955 0.289591 0.301366 0.303700 0.310279 0.320774 0.323139 0.338725 0.343364 0.353502 0.357406 0.366214 0.372280 0.378939 0.384024 0.389742 0.400425 0.407350 0.416015 0.418782 0.420744 0.438504 0.454303 0.455485 0.462737 0.473172 0.487389 0.501638 0.506070 0.525782 0.531916 0.548827 0.559627 0.575021 0.615316 0.618762 0.627760 0.634961 0.670746 0.695513 0.702197 0.707612 0.748284 0.768852 0.823515 0.843141 0.868949 0.887507 0.904862 0.910097 0.922010 0.929878 0.948789 0.974935 0.983088 0.991222 1.005915 1.025855 1.042688 1.086960 1.095909 1.106807 1.116607 1.134942 1.141271 1.147767 1.161003 1.186979 1.192482 1.206168 1.259186 1.271984 1.326914 1.366421 1.392167 1.431619 1.486074 1.561835 1.730853 22.299758 22.473295 22.508857 22.546074 22.553816 22.592545 22.593381 22.649818 22.656746 22.670036 22.676944 22.684169 22.773354 31.524066 41.585292</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">29.117591 22.046423 15.956629 15.958485 15.958395 15.953890 15.954556 15.956064 15.955962 15.955836 15.954643 15.957757 15.958607 15.958626 15.957704 2.386403 2.061609 1.503766 1.413306 1.431730 1.628731 1.613553 1.566780 1.459093 1.594816 1.455112 1.503425 1.255100 1.219357 1.204431 1.232508 1.279862 1.125905 1.330875 1.160868 1.202438 1.187049 1.215993 1.230437 1.191559 1.462954 1.478778 1.285033 1.228350 1.402048 1.532788 1.358719 1.336915 1.349024 1.145301 1.309854 1.246143 1.215394 2.005873 2.282616 1.630515 1.389675 1.988706 1.089793 1.190204 1.627081 1.222942 1.431043 1.024530 1.216961 1.277307 1.190411 1.128758 1.178009 1.173351 1.166924 1.458262 1.242627 1.389737 1.376919 1.398651 1.395286 1.346725 1.321035 1.145264 1.448909 1.298300 1.326514 1.244829 1.148066 1.407365 1.342125 1.369053 1.424593 1.869866 1.318902 1.442604 1.556852 1.283841 1.687698 1.595611 1.318427 1.374157 1.532717 1.888518 1.739026 1.621233 1.790563 1.640132 1.671695 1.624827 1.821566 2.334062 2.395440 2.391486 1.999884 2.259086 2.080968 2.071656 2.290227 2.451025 2.275120 1.984684 1.874085 2.208763 2.179098 2.161064 2.000062 2.022565 2.150700 2.375014 2.786176 2.038623 2.017660 2.167400 1.974163 2.521208 2.544546 2.215707 2.523120 2.641087 2.752765 2.760713 2.962797 2.872376 2.907445 2.848565 2.886647 2.985857 3.015763 3.020525 3.001240 3.027013 3.044375 2.725643 2.719620 2.771852 2.694241 2.652558 2.615772 2.760608 2.732016 2.618703 2.714628 2.819137 2.681294 2.907499 2.786132 2.780241 2.882212 3.027794 2.898730 3.647518 5.185781 57.408966 57.418342 57.410013 57.409113 57.406339 57.403365 57.401783 57.389809 57.387116 57.380293 57.396169 57.379520 57.381399 80.072449 105.843652</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.313913260740D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2206.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Oct  2 21:28:28 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="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.226313 -0.113382 -0.400932 -0.358120 -0.391791 -0.414705 -0.372006 -0.389274 0.065166 0.301866 -0.373573 -0.388894 -0.229521 -0.228185 -0.237024 0.192396 0.207210 0.201617 0.197155 0.201124 0.244924 0.219467 0.200304 0.201571 0.240672 0.239568 0.215479 0.249324 0.246854 0.233216 0.233053 0.232753</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="50">-9.91955 -9.91321 -9.91235 -9.91182 -9.90995 -9.90826 -9.90271 -9.89483 -9.89166 -9.88720 -0.93348 -0.84561 -0.78039 -0.72560 -0.70441 -0.68818 -0.67889 -0.63563 -0.60491 -0.57105 -0.55037 -0.53939 -0.50939 -0.48987 -0.46997 -0.44176 -0.42472 -0.41719 -0.40611 -0.40088 -0.39109 -0.37738 -0.37529 -0.37075 -0.36101 -0.35039 -0.33709 -0.33403 -0.31718 -0.31311 -0.30653 -0.30000 -0.29637 -0.28337 -0.27876 -0.27343 -0.23139 -0.23022 -0.19811 -0.18796</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.06132 -0.04139 0.00498 0.07683 0.08437 0.08873 0.09231 0.10285 0.10833 0.11258 0.11568 0.12062 0.12702 0.13160 0.13851 0.14454 0.15356 0.16011 0.16507 0.16978 0.17128 0.18607 0.19848 0.20154 0.20452 0.21351 0.21499 0.22129 0.23490 0.24487 0.25175 0.26552 0.27058 0.27531 0.28234 0.28496 0.28959 0.30137 0.30370 0.31028 0.32077 0.32314 0.33873 0.34336 0.35350 0.35741 0.36621 0.37228 0.37894 0.38402 0.38974 0.40042 0.40735 0.41602 0.41878 0.42074 0.43850 0.45430 0.45549 0.46274 0.47317 0.48739 0.50164 0.50607 0.52578 0.53192 0.54883 0.55963 0.57502 0.61532 0.61876 0.62776 0.63496 0.67075 0.69551 0.70220 0.70761 0.74828 0.76885 0.82351 0.84314 0.86895 0.88751 0.90486 0.91010 0.92201 0.92988 0.94879 0.97493 0.98309 0.99122 1.00592 1.02586 1.04269 1.08696 1.09591 1.10681 1.11661 1.13494 1.14127 1.14777 1.16100 1.18698 1.19248 1.20617 1.25919 1.27198 1.32691 1.36642 1.39217 1.43162 1.48607 1.56183 1.73085 22.29976 22.47329 22.50886 22.54607 22.55382 22.59255 22.59338 22.64982 22.65675 22.67004 22.67694 22.68417 22.77335 31.52407 41.58529</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                               size="184">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">1.13252 0.85919 0.96970 0.87439 1.29249 1.03653 1.04562 0.43886 0.29746 0.33536 1.15923 0.83105 0.82076 0.70475 0.98054 0.99802 1.08868 0.13059 0.14690 0.26425 1.17432 0.81426 0.72508 0.61852 0.87767 0.85457 0.91566 0.15904 0.06392 0.19203 1.17430 0.81427 0.72307 0.63729 0.89668 0.89090 0.86494 0.11702 0.12303 0.11489 1.17430 0.81423 0.72559 0.61760 0.89455 0.87639 0.88717 0.12502 0.10950 0.16324 1.17431 0.81419 0.72416 0.63435 0.87153 0.90032 0.88159 0.10472 0.19324 0.11992 1.17432 0.81423 0.73425 0.63559 0.80477 0.90922 0.91863 0.07752 0.15535 0.14874 1.17433 0.81422 0.73313 0.63604 0.92717 0.79858 0.90494 0.13427 0.08880 0.17553 1.17451 0.81399 0.78640 0.26968 0.87908 0.82309 0.79310 0.09526 0.11054 0.12845 1.17437 0.81390 0.75467 0.44960 0.88101 0.79552 0.92355 -0.01888 0.18557 -0.21183 1.17439 0.81401 0.75300 0.54426 0.90337 0.77842 0.92956 0.03960 0.22573 0.15322 1.17441 0.81400 0.75505 0.56324 0.89421 0.77102 0.93803 0.09491 0.19200 0.17834 1.17441 0.81414 0.75438 0.52498 0.89555 0.77803 0.93234 0.05232 0.22446 0.09835 1.17442 0.81415 0.75552 0.52471 0.89457 0.77828 0.93217 0.05112 0.21391 0.08584 1.17443 0.81416 0.75711 0.53021 0.91151 0.77564 0.91105 0.16214 0.22762 -0.03412 0.51402 0.29945 0.51451 0.27924 0.51205 0.28643 0.51497 0.29226 0.51301 0.28983 0.51117 0.24122 0.51324 0.27176 0.51489 0.28467 0.51596 0.28785 0.51006 0.24338 0.51476 0.23889 0.51554 0.27466 0.51709 0.24108 0.51234 0.22443 0.51601 0.25541 0.51570 0.25477 0.51573 0.25398</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.282120 -0.124771 -0.395064 -0.356395 -0.387593 -0.418331 -0.372623 -0.387006 0.125911 0.252540 -0.315564 -0.375216 -0.248963 -0.224674 -0.229754 0.186528 0.206253 0.201519 0.192771 0.197158 0.247608 0.215002 0.200446 0.196185 0.246554 0.246341 0.209805 0.241831 0.263230 0.228578 0.229530 0.230283</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.14122928e-01 -1.27881945e+00 9.07425544e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7984 -3.2504 2.3064</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0648</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.5686 -97.1158 -85.4220</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.4593 1.7927 3.7328</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.4669 -10.0803 1.6135 3.4593 1.7927 3.7328</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-52.9994 12.0906 12.9140 0.8424 -6.5753 2.5694 -22.1361 0.3711 16.7324 -0.0251</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3491.9211 -726.6988 -588.6472 71.8543 -58.3110 -45.7314 93.7115 -61.0439 83.2229 -733.8600 -666.4118 -240.7476 30.5478 -25.5522 -4.1557</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">-634.7155379</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.188E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.671E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.2949037,-7.4944682,1.1995645,2.5719003,1.3328048,2.7752224</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H17N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3141229 -1.2788195 0.9074255</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.1139839"
                        y3="1.90567863"
                        z3="-1.1169758">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000020606 -0.000037361 0.000035782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000023438 0.000018872 0.000050219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000009448 -0.000001550 -0.000001673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000007497 -0.000005892 0.000014052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003380 -0.000009651 0.000008918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000006012 0.000018028 -0.000001815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012964 -0.000024373 0.000003678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000023692 0.000026045 -0.000012993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001162 0.000000233 -0.000096401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003543 0.000042307 -0.000012575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000026547 0.000009736 0.000028145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005337 -0.000018964 -0.000016457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000023499 -0.000008802 0.000003577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011767 0.000004792 -0.000009493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000305 0.000002967 0.000013577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002997 -0.000004247 -0.000000030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007645 -0.000009028 0.000005212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003100 -0.000001556 0.000006483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004876 -0.000003306 0.000009398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004034 -0.000001865 -0.000007899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000661 -0.000005427 -0.000010442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000213 -0.000001138 0.000018326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000008516 0.000005539 0.000006294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004402 0.000001230 -0.000010052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004625 0.000006773 -0.000015186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012558 -0.000003228 -0.000001733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000674 0.000003599 0.000010480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000013406 0.000005030 -0.000014160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004890 -0.000009430 0.000001835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001310 0.000011282 -0.000002119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002585 -0.000011043 0.000000686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000726 0.000000427 -0.000003633</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.97855943"
                        y3="0.48394734"
                        z3="0.50953174"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.86036014"
                        y3="-0.4600624"
                        z3="-0.56397614"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.92434882"
                        y3="-1.65754239"
                        z3="-0.25619988"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.15968195"
                        y3="0.91178857"
                        z3="-0.69262118"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.29481778"
                        y3="-1.59476864"
                        z3="1.15980663"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.22918038"
                        y3="1.28483733"
                        z3="0.48827838"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.96807537"
                        y3="-0.79727554"
                        z3="1.25580447"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.05427008"
                        y3="0.92262281"
                        z3="-0.31740162"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4023937"
                        y3="0.24180365"
                        z3="-0.2513245"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.05684988"
                        y3="-0.06007372"
                        z3="0.97127798"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.08947234"
                        y3="0.02320661"
                        z3="-1.47345227"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.36635671"
                        y3="-0.58968264"
                        z3="0.96985903"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.38892989"
                        y3="-0.52597388"
                        z3="-1.47595054"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.03165209"
                        y3="-0.83531535"
                        z3="-0.25342862"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.62700104"
                        y3="-0.40753321"
                        z3="0.23803237"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.40996338"
                        y3="-0.66206474"
                        z3="-1.50505736"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.12375759"
                        y3="-1.71931226"
                        z3="-1.02122897"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.51473154"
                        y3="-2.59069942"
                        z3="-0.34244673"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.93148955"
                        y3="1.70209182"
                        z3="-0.78736609"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.55296801"
                        y3="0.95494838"
                        z3="-1.61565638"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.06737484"
                        y3="-2.61753019"
                        z3="1.52069734"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.0426424"
                        y3="-1.18274648"
                        z3="1.86589761"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.74437228"
                        y3="1.15199945"
                        z3="1.45847755"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.93630789"
                        y3="2.34401006"
                        z3="0.38864481"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.14995079"
                        y3="-1.41410986"
                        z3="0.84881851"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.74217164"
                        y3="-0.61825152"
                        z3="2.32862384"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.55746461"
                        y3="0.14487868"
                        z3="1.92484547"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.59707106"
                        y3="0.30715946"
                        z3="-2.4092697"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.86742375"
                        y3="-0.80465235"
                        z3="1.92028914"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.90504456"
                        y3="-0.70128414"
                        z3="-2.42636905"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.04531105"
                        y3="-1.25159405"
                        z3="-0.25435704"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H17NO/c15-13(12-8-4-3-5-9-12)14-10-6-1-2-7-11-14/h3-5,8-9H,1-2,6-7,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,5,6,11,12,7,8,10,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,15.1/rA:32O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s2s6;s1s2;s9;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145704</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Oct-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H17NO)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="O"
                        id="a1"
                        x3="0.11398"
                        y3="1.90568"
                        z3="-1.11698"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.97856"
                        y3="0.48395"
                        z3="0.50953"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.86036"
                        y3="-0.46006"
                        z3="-0.56398"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.92435"
                        y3="-1.65754"
                        z3="-0.2562"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.15968"
                        y3="0.91179"
                        z3="-0.69262"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.29482"
                        y3="-1.59477"
                        z3="1.15981"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.22918"
                        y3="1.28484"
                        z3="0.48828"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.96808"
                        y3="-0.79728"
                        z3="1.2558"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.05427"
                        y3="0.92262"
                        z3="-0.3174"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.40239"
                        y3="0.2418"
                        z3="-0.25132"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.05685"
                        y3="-0.06007"
                        z3="0.97128"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.08947"
                        y3="0.02321"
                        z3="-1.47345"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.36636"
                        y3="-0.58968"
                        z3="0.96986"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.38893"
                        y3="-0.52597"
                        z3="-1.47595"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.03165"
                        y3="-0.83532"
                        z3="-0.25343"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.6270"
                        y3="-0.40753"
                        z3="0.23803"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.40996"
                        y3="-0.66207"
                        z3="-1.50506"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.12376"
                        y3="-1.71931"
                        z3="-1.02123"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.51473"
                        y3="-2.5907"
                        z3="-0.34245"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.93149"
                        y3="1.70209"
                        z3="-0.78737"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.55297"
                        y3="0.95495"
                        z3="-1.61566"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.06738"
                        y3="-2.61753"
                        z3="1.5207"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.04264"
                        y3="-1.18275"
                        z3="1.8659"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.74437"
                        y3="1.1520"
                        z3="1.45848"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.93631"
                        y3="2.34401"
                        z3="0.38865"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.14995"
                        y3="-1.41411"
                        z3="0.84882"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.74217"
                        y3="-0.61825"
                        z3="2.32862"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.55747"
                        y3="0.14488"
                        z3="1.92485"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.59707"
                        y3="0.30716"
                        z3="-2.40927"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.86742"
                        y3="-0.80465"
                        z3="1.92029"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.90505"
                        y3="-0.70128"
                        z3="-2.42637"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.04531"
                        y3="-1.25159"
                        z3="-0.25436"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <formula concise="C 13 H 17 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</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/C13H17NO/c15-13(12-8-4-3-5-9-12)14-10-6-1-2-7-11-14/h3-5,8-9H,1-2,6-7,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,5,6,11,12,7,8,10,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,15.1/rA:32O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s2s6;s1s2;s9;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31364.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=000145704-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000145704</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000311 0.000071 0.024750 0.008233</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">-3.754599e-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">981.6612179507</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">428</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.113984"
                                 y3="1.905679"
                                 z3="-1.116976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.978559"
                                 y3="0.483947"
                                 z3="0.509532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.86036"
                                 y3="-0.460062"
                                 z3="-0.563976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.924349"
                                 y3="-1.657542"
                                 z3="-0.2562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.159682"
                                 y3="0.911789"
                                 z3="-0.692621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.294818"
                                 y3="-1.594769"
                                 z3="1.159807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.22918"
                                 y3="1.284837"
                                 z3="0.488278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.968075"
                                 y3="-0.797276"
                                 z3="1.255804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.05427"
                                 y3="0.922623"
                                 z3="-0.317402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.402394"
                                 y3="0.241804"
                                 z3="-0.251324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.05685"
                                 y3="-0.060074"
                                 z3="0.971278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.089472"
                                 y3="0.023207"
                                 z3="-1.473452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.366357"
                                 y3="-0.589683"
                                 z3="0.969859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.38893"
                                 y3="-0.525974"
                                 z3="-1.475951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.031652"
                                 y3="-0.835315"
                                 z3="-0.253429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.627001"
                                 y3="-0.407533"
                                 z3="0.238032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.409963"
                                 y3="-0.662065"
                                 z3="-1.505057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.123758"
                                 y3="-1.719312"
                                 z3="-1.021229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.514732"
                                 y3="-2.590699"
                                 z3="-0.342447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.93149"
                                 y3="1.702092"
                                 z3="-0.787366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.552968"
                                 y3="0.954948"
                                 z3="-1.615656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.067375"
                                 y3="-2.61753"
                                 z3="1.520697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.042642"
                                 y3="-1.182746"
                                 z3="1.865898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.744372"
                                 y3="1.151999"
                                 z3="1.458478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.936308"
                                 y3="2.34401"
                                 z3="0.388645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.149951"
                                 y3="-1.41411"
                                 z3="0.848819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.742172"
                                 y3="-0.618252"
                                 z3="2.328624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.557465"
                                 y3="0.144879"
                                 z3="1.924845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.597071"
                                 y3="0.307159"
                                 z3="-2.40927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.867424"
                                 y3="-0.804652"
                                 z3="1.920289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.905045"
                                 y3="-0.701284"
                                 z3="-2.426369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.045311"
                                 y3="-1.251594"
                                 z3="-0.254357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17NO/c15-13(12-8-4-3-5-9-12)14-10-6-1-2-7-11-14/h3-5,8-9H,1-2,6-7,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,5,6,11,12,7,8,10,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,15.1/rA:32O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s2s6;s1s2;s9;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.326873 0.000000 4.465184 3.216885 0.000000 4.619051 2.993062 1.550742 0.000000 3.231744 2.526958 1.545792 2.616736 0.000000 4.710936 2.544888 2.590349 1.550911 3.234550 0.000000 2.726965 1.485237 2.610107 3.113696 1.549039 2.957599 0.000000 3.696691 1.482756 3.433748 2.617866 3.394172 1.550954 2.552386 0.000000 1.278291 1.393913 4.158960 3.941214 3.235799 3.746682 2.448359 2.545235 0.000000 2.411895 2.511269 5.318547 4.725277 4.632079 4.362759 3.850099 2.995037 1.511727 0.000000 3.596875 3.118153 6.126204 5.373169 5.561051 4.618208 4.517978 3.126435 2.576182 1.419225 0.000000 2.919931 3.682027 6.038311 5.426327 5.380789 5.364131 4.908243 4.179788 2.507478 1.418964 2.446366 0.000000 4.763873 4.499209 7.388835 6.497425 6.899815 5.752841 5.920792 4.348811 3.861869 2.457602 1.412550 2.824153 0.000000 4.279276 4.902759 7.306726 6.528838 6.750192 6.355669 6.220964 5.149717 3.815839 2.456729 2.824965 1.410743 2.446744 0.000000 5.044310 5.236867 7.907029 7.004428 7.413538 6.526732 6.651556 5.222691 4.349024 2.841335 2.449643 2.448996 1.413996 1.415395 0.000000 5.249221 3.765578 1.110727 2.169288 2.181685 2.774577 2.945553 3.817787 4.898175 6.083972 6.732922 6.944474 8.028856 8.197982 8.683133 0.000000 5.019896 4.140827 1.108378 2.181208 2.168011 3.527786 3.538308 4.414434 4.883763 6.014343 6.950849 6.535538 8.160980 7.800135 8.535658 1.774895 0.000000 4.145952 2.917029 2.193303 1.109068 2.846720 2.191276 3.363724 2.714891 3.495568 4.107612 4.919414 4.581723 5.948265 5.658671 6.265783 3.093983 2.564877 0.000000 5.690553 4.075720 2.169827 1.107598 3.537811 2.176427 4.166837 3.500890 5.008177 5.675342 6.258791 6.286396 7.285300 7.294414 7.748368 2.517998 2.423372 1.776195 0.000000 3.837114 3.447553 2.174827 3.547339 1.108712 4.164069 2.167770 4.382147 4.088364 5.556087 6.485235 6.288191 7.848480 7.682902 8.374673 2.446568 2.516596 3.876673 4.335861 0.000000 2.664810 2.686453 2.194894 2.968358 1.105422 3.777684 2.154113 3.718529 2.912765 4.244392 5.382650 4.737152 6.641474 6.125259 6.958299 3.097439 2.464831 2.772946 3.888144 1.773305 0.000000 5.588602 3.439060 3.495043 2.193934 4.306739 1.108157 4.039869 2.142884 4.518038 4.832716 4.883818 5.763488 5.825893 6.567021 6.597116 3.616767 4.297296 2.696546 2.359421 5.240345 4.778610 0.000000 5.197398 2.979603 2.663686 2.177780 3.308594 1.107957 2.940837 2.196504 4.334771 5.125458 5.297693 6.240527 6.498452 7.277666 7.393098 2.400228 3.674781 3.076971 2.661201 4.018974 4.114697 1.768874 0.000000 3.757651 2.113028 2.816823 3.296367 2.203953 2.799292 1.106507 2.644992 3.322463 4.576849 4.975763 5.765105 6.372850 7.003132 7.265985 2.732384 3.853253 3.844286 4.224284 2.599167 3.086384 3.830345 2.388721 0.000000 2.404141 2.095646 3.531612 4.171866 2.171874 4.029541 1.103426 3.399576 2.545829 3.996969 4.697275 5.006040 6.087908 6.330220 6.792416 3.851429 4.329153 4.305051 5.232329 2.403292 2.515350 5.090737 3.980485 1.793990 0.000000 3.858321 2.098649 4.083299 2.996266 4.104184 2.174812 3.426003 1.102474 2.619561 2.522328 2.591984 3.531832 3.613690 4.326317 4.362999 4.629280 4.924836 2.736081 3.758354 5.166029 4.178584 2.361388 3.075002 3.699678 4.186442 0.000000 4.317060 2.140051 4.256202 3.538832 4.160926 2.174955 3.036415 1.110867 3.163869 3.463379 3.160455 4.783875 4.327478 5.616877 5.431713 4.416659 5.305819 3.787166 4.325767 5.026444 4.616415 2.531012 2.413489 2.810649 3.736907 1.781555 0.000000 3.891893 2.923952 5.992747 5.300220 5.448922 4.295549 4.207364 2.777341 2.809298 2.183839 1.095756 3.441839 2.173401 3.920424 3.439078 6.434137 6.930049 5.070105 6.192833 6.317407 5.485163 4.575337 4.788220 4.442701 4.404831 2.550205 2.456367 0.000000 2.674509 3.896733 5.811823 5.379498 5.093050 5.612704 4.898146 4.607876 2.671131 2.167695 3.431379 1.094917 3.918317 2.185396 3.446749 6.801328 6.151541 4.458454 6.228954 5.928018 4.274608 6.117729 6.482578 5.875488 4.945893 4.077989 5.364334 4.337333 0.000000 5.694074 5.209057 8.124590 7.182806 7.691143 6.259061 6.601909 4.880947 4.746671 3.447803 2.175591 3.919686 1.095718 3.441085 2.180129 8.668503 8.959267 6.736720 7.925034 8.627759 7.537940 6.218363 6.920616 6.910687 6.778150 4.202236 4.631399 2.497507 5.013552 0.000000 4.966222 5.820127 7.989256 7.229432 7.451057 7.217844 7.075914 6.108593 4.681163 3.447245 3.920584 2.174682 3.440495 1.095629 2.180748 8.943217 8.365985 6.273537 7.935094 8.359057 6.716122 7.410879 8.180814 7.920949 7.163765 5.260986 6.649322 5.015993 2.518729 4.348050 0.000000 6.109894 6.315270 8.946137 7.979992 8.496718 7.482989 7.739716 6.216736 5.444418 3.937142 3.442790 3.442135 2.180761 2.182296 1.095807 9.721549 9.555836 7.225123 8.664600 9.465269 8.028437 7.457003 8.361531 8.330079 7.879392 5.313582 6.369291 4.343285 4.354735 2.513217 2.514097 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H17NO</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="O"
                                 id="a1"
                                 x3="-0.052985"
                                 y3="-2.206756"
                                 z3="-0.398695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.855355"
                                 y3="-0.091861"
                                 z3="-0.739978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.657649"
                                 y3="-0.053501"
                                 z3="0.839271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.709112"
                                 y3="1.086216"
                                 z3="1.293279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.984887"
                                 y3="-1.199564"
                                 z3="0.049711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.151168"
                                 y3="1.925028"
                                 z3="0.11412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.122438"
                                 y3="-0.746464"
                                 z3="-1.154617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.850356"
                                 y3="1.375555"
                                 z3="-0.527306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.205711"
                                 y3="-0.937826"
                                 z3="-0.421429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.565062"
                                 y3="-0.348233"
                                 z3="-0.121653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.16615"
                                 y3="0.656068"
                                 z3="-0.924317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.316071"
                                 y3="-0.929363"
                                 z3="0.932734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.486582"
                                 y3="1.084847"
                                 z3="-0.663732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.626994"
                                 y3="-0.486047"
                                 z3="1.206865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.216551"
                                 y3="0.523913"
                                 z3="0.409528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.463578"
                                 y3="0.395426"
                                 z3="0.220678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.155607"
                                 y3="-0.486988"
                                 z3="1.729568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.870866"
                                 y3="0.667914"
                                 z3="1.88691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.271854"
                                 y3="1.756411"
                                 z3="1.9722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.770024"
                                 y3="-1.886101"
                                 z3="-0.326414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.335051"
                                 y3="-1.80052"
                                 z3="0.711921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.916963"
                                 y3="2.952866"
                                 z3="0.455746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.942313"
                                 y3="2.03305"
                                 z3="-0.653988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.681023"
                                 y3="-0.044909"
                                 z3="-1.802815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.850736"
                                 y3="-1.634348"
                                 z3="-1.750762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.001331"
                                 y3="1.614735"
                                 z3="0.130622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.681494"
                                 y3="1.905264"
                                 z3="-1.489033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.615997"
                                 y3="1.082988"
                                 z3="-1.770338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.863228"
                                 y3="-1.739394"
                                 z3="1.513789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.945698"
                                 y3="1.850057"
                                 z3="-1.299549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.192983"
                                 y3="-0.934026"
                                 z3="2.031107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.238811"
                                 y3="0.860876"
                                 z3="0.615037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17NO/c15-13(12-8-4-3-5-9-12)14-10-6-1-2-7-11-14/h3-5,8-9H,1-2,6-7,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,5,6,11,12,7,8,10,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,15.1/rA:32O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s2s6;s1s2;s9;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2292697 0.3482154 0.3185601</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= 7750 NPrTT= 39147 LenC2= 7216 LenP2D= 24244.</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= 184 RedAO= T EigKep= 1.02D-03 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 182 183 183 183 183 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-634.406952421432</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.308044962256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.098907459175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.557030254727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.248985292471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.604767309356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047737054629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.705678531877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100911222521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.714108394473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008429862596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.715317284592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001208890119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.715420265321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102980730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.715431188738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010923416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.715540273770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109085033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.715540118107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000155663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.715540419852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000301745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.715540741241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000321389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.715540783375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.715540784761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.715540784914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.715540784950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-634.715540785</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.313913437396e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.439614880687e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.191846778212e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=148137128.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122698 IEndB=      122698 NGot=   402653184 MDV=   257681777</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257681777 LenY=   257647480</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652676 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=148023818.</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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 7.17D-15 1.01D-09 XBig12= 2.67D+02 6.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 7.17D-15 1.01D-09 XBig12= 1.22D+02 2.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 7.17D-15 1.01D-09 XBig12= 2.52D-01 5.67D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 7.17D-15 1.01D-09 XBig12= 1.09D-04 7.40D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 7.17D-15 1.01D-09 XBig12= 1.16D-08 8.18D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.17D-15 1.01D-09 XBig12= 1.49D-12 1.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.17D-15 1.01D-09 XBig12= 7.60D-16 2.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 441 with 99 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 144.77 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">187.492 -10.491 131.827 -12.019 -15.022 114.986</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">293.515 -23.633 264.679 -35.577 -50.987 211.782</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">PT1746.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Oct  2 21:35:55 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.71994 -14.02533 -9.98868 -9.93564 -9.92353 -9.91954 -9.91320 -9.91234 -9.91181 -9.90994 -9.90825 -9.90271 -9.89483 -9.89166 -9.88720 -0.93349 -0.84562 -0.78037 -0.72560 -0.70441 -0.68818 -0.67890 -0.63563 -0.60491 -0.57105 -0.55037 -0.53939 -0.50939 -0.48986 -0.46997 -0.44176 -0.42472 -0.41719 -0.40611 -0.40088 -0.39109 -0.37739 -0.37529 -0.37075 -0.36101 -0.35040 -0.33709 -0.33403 -0.31717 -0.31310 -0.30652 -0.30000 -0.29637 -0.28338 -0.27875 -0.27343 -0.23140 -0.23022 -0.19811 -0.18796</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.06132 -0.04139 0.00497 0.07684 0.08438 0.08873 0.09232 0.10285 0.10833 0.11259 0.11569 0.12063 0.12703 0.13160 0.13852 0.14454 0.15357 0.16011 0.16508 0.16978 0.17128 0.18607 0.19848 0.20155 0.20453 0.21352 0.21500 0.22131 0.23490 0.24488 0.25176 0.26553 0.27058 0.27532 0.28236 0.28499 0.28960 0.30139 0.30370 0.31029 0.32077 0.32313 0.33872 0.34337 0.35350 0.35740 0.36621 0.37229 0.37894 0.38413 0.38974 0.40047 0.40735 0.41601 0.41879 0.42077 0.43850 0.45431 0.45549 0.46274 0.47318 0.48741 0.50164 0.50606 0.52578 0.53191 0.54885 0.55962 0.57500 0.61531 0.61876 0.62776 0.63495 0.67069 0.69549 0.70218 0.70761 0.74828 0.76879 0.82349 0.84312 0.86894 0.88748 0.90486 0.91009 0.92200 0.92988 0.94878 0.97494 0.98308 0.99122 1.00591 1.02586 1.04266 1.08696 1.09596 1.10680 1.11661 1.13495 1.14128 1.14778 1.16101 1.18699 1.19248 1.20617 1.25920 1.27201 1.32693 1.36642 1.39217 1.43163 1.48608 1.56182 1.73084 22.29976 22.47329 22.50886 22.54607 22.55382 22.59254 22.59338 22.64982 22.65675 22.67004 22.67695 22.68417 22.77336 31.52405 41.58529</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.282062 -0.124899 -0.395045 -0.356414 -0.387581 -0.418343 -0.372618 -0.386827 0.125795 0.252686 -0.315554 -0.375274 -0.249001 -0.224721 -0.229716 0.186529 0.206251 0.201530 0.192776 0.197136 0.247608 0.215002 0.200438 0.196195 0.246575 0.246316 0.209777 0.241807 0.263243 0.228578 0.229550 0.230263</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.282062 -0.124899 -0.002265 0.037892 0.057162 -0.002902 0.070152 0.069266 0.125795 0.252686 -0.073747 -0.112031 -0.020423 0.004829 0.000548</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.26967275e-01 1.56199629e+00 1.02395770e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.87491953e+02 -1.04911751e+01 1.31826755e+02 -1.20187423e+01 -1.50224769e+01 1.14986148e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-22.9937 -6.5782 -0.0005 0.0005 0.0007 7.6762 41.8688 51.9104 74.1292</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">41.2184 51.5890 73.9920 97.4860 156.0436 185.8543 206.1555 246.2327 286.2583 304.1095 328.4876 364.0085 397.8793 405.1585 421.4238 468.1962 496.9834 572.7736 613.5553 617.5583 684.2935 698.5282 707.4829 757.6236 786.5545 806.7009 825.5237 858.4861 875.3047 884.9076 892.3629 934.2643 967.3525 980.8585 989.7761 992.4310 998.9092 1001.4970 1027.3748 1063.3565 1081.4259 1097.7406 1111.1496 1130.3141 1172.6343 1173.8753 1187.8214 1190.2746 1212.6259 1239.6666 1265.6574 1274.0664 1298.9017 1315.7796 1336.3089 1339.3622 1343.4428 1352.0203 1363.8017 1369.7832 1378.8212 1400.5722 1430.4866 1445.2996 1461.0342 1462.8103 1471.1827 1475.8461 1478.6756 1481.1662 1543.0794 1588.6731 1609.4523 2947.2052 2957.8364 2973.5437 2978.9503 2986.5176 3001.9246 3018.0405 3027.9950 3032.7259 3056.8662 3069.7356 3075.9570 3124.6256 3133.7211 3145.6465 3156.4852 3168.0152</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">3.5394 3.9905 4.2731 4.0380 2.7673 3.4349 2.5535 3.4031 4.2115 2.1570 3.0652 3.1201 3.4712 2.9704 2.8046 2.8397 1.7201 3.3751 6.3267 3.8818 3.7926 5.8837 1.5675 2.3798 2.2943 1.6931 1.8206 1.2466 1.8566 3.1969 1.8698 1.4317 2.2417 1.3884 4.8588 2.1306 1.3607 1.9370 2.1497 2.0747 1.6045 1.9103 1.9954 2.0492 1.1162 2.1158 1.1545 1.2427 1.7773 1.2938 1.3471 1.3852 1.4787 1.3307 1.3363 1.3444 1.4661 1.4056 1.3607 1.3280 7.7342 2.3950 2.2342 1.1642 1.0854 1.0876 1.0940 1.0781 1.1058 2.3055 6.4707 6.2005 6.0313 1.0682 1.0623 1.0619 1.0634 1.0642 1.0642 1.0971 1.0981 1.1013 1.0978 1.0938 1.1017 1.0847 1.0880 1.0929 1.0962 1.1009</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0035 0.0063 0.0138 0.0226 0.0397 0.0699 0.0639 0.1216 0.2033 0.1175 0.1949 0.2436 0.3238 0.2873 0.2935 0.3668 0.2503 0.6524 1.4033 0.8722 1.0463 1.6915 0.4623 0.8048 0.8363 0.6492 0.7310 0.5413 0.8381 1.4749 0.8772 0.7363 1.2359 0.7870 2.8045 1.2364 0.7999 1.1447 1.3369 1.3821 1.1056 1.3563 1.4515 1.5425 0.9043 1.7178 0.9597 1.0373 1.5398 1.1715 1.2714 1.3248 1.4699 1.3573 1.4059 1.4209 1.5590 1.5139 1.4911 1.4680 8.6632 2.7680 2.6936 1.4329 1.3651 1.3712 1.3951 1.3836 1.4245 2.9801 9.0778 9.2203 9.2049 5.4666 5.4756 5.5319 5.5602 5.5926 5.6504 5.8875 5.9321 5.9681 6.0439 6.0729 6.1413 6.2397 6.2950 6.3718 6.4351 6.5096</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.0859 0.8023 3.4282 1.5123 1.8145 0.2330 0.3302 1.8822 0.6283 2.1695 0.3173 3.8931 8.6911 1.4575 2.9633 4.1852 4.0099 1.3901 0.1287 14.0462 11.6556 2.1743 88.3179 1.9223 26.0881 5.4219 12.0338 1.2743 3.9840 0.6613 9.6993 4.8657 7.4535 1.2534 0.5040 10.1327 1.1012 5.8864 8.6680 2.3025 15.0831 4.9009 31.2665 5.7660 1.0280 7.8748 5.5839 3.1779 15.2722 2.2539 10.0888 73.2281 56.2864 0.8854 5.8874 31.4339 13.8842 2.7335 3.6676 4.7023 0.6634 148.6392 11.7241 35.0523 9.8119 0.6902 13.0752 27.0831 1.2230 3.1527 193.1978 8.8036 2.5511 40.5483 35.8959 27.3665 37.5748 42.7643 43.8293 50.6969 35.6633 62.6251 50.8303 25.9188 15.5613 1.0060 4.0419 25.6611 24.1940 17.3786</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        z3="1.458478"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.936308"
                        y3="2.34401"
                        z3="0.388645"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.149951"
                        y3="-1.41411"
                        z3="0.848819"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.742172"
                        y3="-0.618252"
                        z3="2.328624"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.557465"
                        y3="0.144879"
                        z3="1.924845"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.597071"
                        y3="0.307159"
                        z3="-2.40927"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.867424"
                        y3="-0.804652"
                        z3="1.920289"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.905045"
                        y3="-0.701284"
                        z3="-2.426369"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.045311"
                        y3="-1.251594"
                        z3="-0.254357"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H17NO/c15-13(12-8-4-3-5-9-12)14-10-6-1-2-7-11-14/h3-5,8-9H,1-2,6-7,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,5,6,11,12,7,8,10,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,15.1/rA:32O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s2s6;s1s2;s9;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
