<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230568</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="2.54189"
                        y3="-1.1091"
                        z3="0.66433"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.15806"
                        y3="0.51061"
                        z3="-1.26838"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.05549"
                        y3="-0.27919"
                        z3="0.55597"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.16518"
                        y3="0.76581"
                        z3="0.34281"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.96833"
                        y3="-0.24021"
                        z3="-0.84812"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.55701"
                        y3="0.34003"
                        z3="0.89108"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.27881"
                        y3="-1.07482"
                        z3="-0.77878"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0016"
                        y3="0.48004"
                        z3="1.31105"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.30371"
                        y3="-1.04077"
                        z3="-0.49933"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.65552"
                        y3="0.79495"
                        z3="-0.10957"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.46086"
                        y3="-0.20148"
                        z3="-1.28367"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.09066"
                        y3="0.6273"
                        z3="-0.03096"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.36649"
                        y3="-0.20648"
                        z3="-0.30318"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.1713"
                        y3="-0.48795"
                        z3="0.95715"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.15891"
                        y3="1.81595"
                        z3="0.00645"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.86146"
                        y3="0.27666"
                        z3="-1.81678"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.7506"
                        y3="0.50446"
                        z3="1.95249"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.23615"
                        y3="-2.10749"
                        z3="-1.12946"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.32607"
                        y3="-0.1910"
                        z3="2.13796"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.40042"
                        y3="1.39754"
                        z3="1.77525"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.92687"
                        y3="-1.24567"
                        z3="-1.38728"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.04278"
                        y3="-2.02325"
                        z3="-0.04495"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.65645"
                        y3="0.69492"
                        z3="0.33754"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.54248"
                        y3="1.84082"
                        z3="-0.42289"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.24382"
                        y3="0.30462"
                        z3="-2.23325"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.36096"
                        y3="-0.81561"
                        z3="-1.44012"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.31808"
                        y3="1.4439"
                        z3="0.68436"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.77428"
                        y3="1.12116"
                        z3="-0.97479"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.12968"
                        y3="-1.14455"
                        z3="-0.85723"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.06818"
                        y3="-1.07652"
                        z3="0.73191"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.49173"
                        y3="0.42476"
                        z3="1.46784"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.5628"
                        y3="-1.0613"
                        z3="1.67318"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.60656"
                        y3="1.27506"
                        z3="-0.86703"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
               </bondArray>
               <formula concise="C11H19NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.12319999999994</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/C11H19NO2/c1-7(13)4-12-5-8-9(6-12)11-3-2-10(8)14-11/h7-11,13H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,8,9,13,4,5,6,7,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/rA:33OONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s3s4;s3s5;s6;s7s10;s3;s2s12;s13;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s2;/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-1674.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=000230568.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000230568</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">6 7 13 33 8 9 12 5 6 8 15 7 9 16 10 17 11 18 19 20 21 22 11 23 24 25 26 13 27 28 14 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4668 1.4673 1.4396 0.9729 1.5024 1.5029 1.4959 1.5713 1.5553 1.5429 1.1027 1.5552 1.5429 1.1031 1.554 1.0914 1.554 1.0914 1.1142 1.1029 1.104 1.1135 1.5522 1.1008 1.0976 1.0977 1.1008 1.5482 1.1092 1.1112 1.5216 1.1149 1.0962 1.0938 1.1008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">6 13 8 8 9 5 5 5 6 6 8 4 4 4 7 7 9 1 1 1 4 4 10 1 1 1 5 5 11 3 3 3 4 4 19 3 3 3 5 5 21 6 6 6 11 11 23 7 7 7 10 10 25 3 3 3 13 13 27 2 2 2 12 12 14 13 13 13 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">7 33 9 12 12 6 8 15 8 15 15 7 9 16 9 16 16 4 10 17 10 17 17 5 11 18 11 18 18 4 19 20 19 20 20 5 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 13 27 28 27 28 28 12 14 29 14 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">97.5157 111.6094 104.956 112.1093 112.1917 101.7712 105.2067 112.1983 113.8786 111.9204 111.316 101.7844 105.3156 112.1897 113.9644 111.8534 111.207 101.9311 101.359 107.5181 108.9925 117.4081 117.1765 101.9739 101.3204 107.5121 108.9576 117.4192 117.1995 107.9793 105.958 112.2263 110.7872 112.5513 107.1577 107.9507 112.1142 106.1289 112.3241 110.9079 107.2614 102.1512 110.7697 112.9511 111.2798 112.5103 107.2272 102.1464 112.94 110.769 112.5305 111.2904 107.2141 108.2336 109.5716 113.9247 109.9334 108.9425 106.1971 107.6229 110.8943 101.6961 112.944 111.4362 111.6112 111.2161 112.7862 110.0442 107.7145 107.8355 107.0287</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">7 7 7 6 6 6 33 33 33 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 6 6 6 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 6 6 6 15 15 15 4 4 4 9 9 9 16 16 16 4 4 4 7 7 7 16 16 16 1 1 1 4 4 4 17 17 17 1 1 1 5 5 5 18 18 18 6 6 6 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 2 2 2 12 12 12 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">6 6 6 7 7 7 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">4 10 17 5 11 18 12 14 29 4 19 20 4 19 20 5 21 22 5 21 22 13 27 28 13 27 28 7 9 16 7 9 16 7 9 16 1 10 17 1 10 17 1 10 17 3 19 20 3 19 20 3 19 20 1 11 18 1 11 18 1 11 18 3 21 22 3 21 22 3 21 22 11 23 24 11 23 24 11 23 24 10 25 26 10 25 26 10 25 26 7 25 26 7 25 26 7 25 26 2 14 29 2 14 29 2 14 29 30 31 32 30 31 32 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">56.1303 -56.3101 -179.8092 -56.0428 56.3615 179.8644 -75.1367 48.8557 167.6469 28.8732 -89.8691 153.496 -93.166 148.0917 31.4568 -28.667 -152.9049 90.292 93.3185 -30.9194 -147.7225 -158.8708 -38.9975 79.7928 83.3177 -156.809 -38.0187 0.14 119.305 -119.5797 -118.8819 0.2832 121.3984 119.935 -120.8999 0.2153 -34.1012 72.4947 -151.2381 78.5592 -174.845 -38.5777 -154.092 -47.4962 88.771 -17.9325 97.6852 -142.3607 -128.5133 -12.8955 107.0585 103.8259 -140.5564 -20.6024 33.8528 -72.7073 151.0175 -78.9778 174.4622 38.1869 153.8096 47.2495 -89.0257 17.4461 141.5577 -98.4258 128.1447 -107.7437 12.2728 -104.3088 19.8028 139.8193 34.0755 -84.5253 155.1713 -72.911 168.4882 48.1847 150.7076 32.1068 -88.1966 -34.2102 -155.3215 84.3999 72.7965 -48.3149 -168.5934 -150.82 88.0687 -32.2099 0.0881 121.4823 -118.1516 118.3265 -120.2793 0.0868 -121.312 0.0822 120.4483 -160.0105 77.2496 -49.3255 80.3434 -42.3965 -168.9716 -35.6439 -158.3838 75.0411 58.9447 -62.1932 178.3753 179.8422 58.7043 -60.7272 -53.6759 -174.8138 65.7547</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7503 NPrTT= 37479 LenC2= 6982 LenP2D= 23575.</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= 178 RedAO= T EigKep= 9.10D-04 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 198</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="93">0.00233 0.00286 0.00395 0.00469 0.00521 0.00583 0.00974 0.01749 0.02145 0.02245 0.02980 0.03037 0.03547 0.03708 0.03725 0.04043 0.04375 0.04573 0.04638 0.04727 0.04928 0.05028 0.05144 0.05326 0.05420 0.05560 0.05586 0.05642 0.05759 0.05973 0.06147 0.06506 0.06622 0.06759 0.07082 0.07569 0.07645 0.07762 0.08343 0.08484 0.09179 0.09215 0.09486 0.09520 0.10658 0.10764 0.12876 0.13050 0.14078 0.15534 0.15945 0.16012 0.16128 0.16362 0.16989 0.18249 0.19752 0.19895 0.22160 0.22372 0.24666 0.25173 0.25352 0.26086 0.27253 0.27709 0.28648 0.29650 0.29931 0.30294 0.30559 0.30966 0.32074 0.32203 0.32504 0.32570 0.32732 0.33277 0.33325 0.33352 0.33404 0.33593 0.33620 0.33666 0.33939 0.33962 0.34134 0.34159 0.34375 0.34652 0.34848 0.40945 0.52505</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.01284049D-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">0.00062337 0.00000028</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000023 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="223">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="223">2.83444 2.83465 2.79989 1.87387 2.81849 2.82424 2.81212 2.99216 2.93522 2.95679 2.08664 2.93584 2.96141 2.08630 2.93819 2.07842 2.93811 2.07831 2.09183 2.08479 2.08460 2.09061 2.97487 2.08385 2.08692 2.08682 2.08383 2.92661 2.09597 2.10898 2.89979 2.08736 2.08586 2.09599 2.08598 1.65689 1.88851 1.79617 1.99739 1.97857 1.77443 1.80905 1.96458 1.99928 1.95509 1.94941 1.77371 1.81752 1.96492 2.00197 1.94855 1.94661 1.78086 1.78667 1.89093 1.92501 2.02110 2.02601 1.78369 1.78436 1.89141 1.92352 2.02177 2.02595 1.86884 1.88657 1.93316 1.89521 1.98232 1.89525 1.86368 1.93521 1.89211 1.97219 1.90468 1.89432 1.77649 1.93035 1.95779 1.93810 1.96917 1.89099 1.77731 1.95893 1.92895 1.96931 1.93738 1.89098 1.95214 1.88530 1.98246 1.89286 1.87666 1.87108 1.91030 1.95265 1.79869 1.96881 1.90831 1.91725 1.93512 1.93319 1.91118 1.89196 1.91013 1.88131 1.00286 -0.99021 -3.13966 -0.99913 0.99251 3.14088 -1.30651 0.88889 2.94758 0.67387 -1.36499 2.84386 -1.48063 2.76370 0.68937 -0.66248 -2.81779 1.38758 1.50448 -0.65082 -2.72864 -2.76820 -0.68641 1.38669 1.46198 -2.73942 -0.66633 0.00660 2.09160 -2.08018 -2.07255 0.01244 2.12385 2.10138 -2.09681 0.01460 -0.62572 1.26275 -2.67503 1.31255 -3.08216 -0.73676 -2.72719 -0.83871 1.50669 -0.42048 1.61268 -2.56016 -2.33790 -0.30474 1.80560 1.69898 -2.55104 -0.44070 0.61465 -1.27201 2.66674 -1.33421 3.06231 0.71788 2.71299 0.82633 -1.51810 0.39749 2.52971 -1.64427 2.32013 -1.83084 0.27837 -1.72611 0.40611 2.51532 0.61242 -1.44803 2.72183 -1.27220 2.95053 0.83721 2.66804 0.60758 -1.50574 -0.61990 -2.73054 1.43954 1.26632 -0.84432 -2.95742 -2.67452 1.49803 -0.61508 0.00454 2.10792 -2.04885 2.05942 -2.12038 0.00603 -2.09692 0.00647 2.13288 -2.95224 1.14485 -0.99394 1.25362 -0.93248 -3.07127 -0.76429 -2.95039 1.19400 1.04475 -1.05646 -3.12899 -3.07550 1.10647 -0.96606 -0.94172 -3.04294 1.16772</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000048 0.000010 0.002888 0.000623</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.305141e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">6 7 13 33 8 9 12 5 6 8 15 7 9 16 10 17 11 18 19 20 21 22 11 23 24 25 26 13 27 28 14 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4999 1.5 1.4816 0.9916 1.4915 1.4945 1.4881 1.5834 1.5533 1.5647 1.1042 1.5536 1.5671 1.104 1.5548 1.0999 1.5548 1.0998 1.107 1.1032 1.1031 1.1063 1.5742 1.1027 1.1044 1.1043 1.1027 1.5487 1.1091 1.116 1.5345 1.1046 1.1038 1.1092 1.1039</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">6 13 8 8 9 5 5 5 6 6 8 4 4 4 7 7 9 1 1 1 4 4 10 1 1 1 5 5 11 3 3 3 4 4 19 3 3 3 5 5 21 6 6 6 11 11 23 7 7 7 10 10 25 3 3 3 13 13 27 2 2 2 12 12 14 13 13 13 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">7 33 9 12 12 6 8 15 8 15 15 7 9 16 9 16 16 4 10 17 10 17 17 5 11 18 11 18 18 4 19 20 19 20 20 5 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 13 27 28 27 28 28 12 14 29 14 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">94.9326 108.2036 102.9132 114.4423 113.3638 101.6673 103.6509 112.5622 114.5505 112.0182 111.6928 101.6264 104.1364 112.5815 114.7044 111.6435 111.5328 102.0355 102.3686 108.3425 110.2951 115.8002 116.0819 102.198 102.2361 108.3697 110.2095 115.8391 116.0785 107.0767 108.0927 110.7621 108.5874 113.5787 108.5899 106.7812 110.8796 108.41 112.998 109.1302 108.5365 101.7852 110.601 112.1733 111.0452 112.8249 108.3456 101.8322 112.2384 110.5206 112.8334 111.0035 108.3455 111.8496 108.0197 113.5868 108.4526 107.5249 107.2052 109.4519 111.8786 103.0572 112.8045 109.3384 109.8506 110.8741 110.7636 109.5025 108.4012 109.4421 107.7913</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">7 7 7 6 6 6 33 33 33 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 6 6 6 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 6 6 6 15 15 15 4 4 4 9 9 9 16 16 16 4 4 4 7 7 7 16 16 16 1 1 1 4 4 4 17 17 17 1 1 1 5 5 5 18 18 18 6 6 6 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 2 2 2 12 12 12 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">6 6 6 7 7 7 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">4 10 17 5 11 18 12 14 29 4 19 20 4 19 20 5 21 22 5 21 22 13 27 28 13 27 28 7 9 16 7 9 16 7 9 16 1 10 17 1 10 17 1 10 17 3 19 20 3 19 20 3 19 20 1 11 18 1 11 18 1 11 18 3 21 22 3 21 22 3 21 22 11 23 24 11 23 24 11 23 24 10 25 26 10 25 26 10 25 26 7 25 26 7 25 26 7 25 26 2 14 29 2 14 29 2 14 29 30 31 32 30 31 32 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">57.4597 -56.7346 -179.8891 -57.2457 56.8667 179.959 -74.8575 50.9297 168.884 38.61 -78.2082 162.9414 -84.8337 158.3481 39.4977 -37.9573 -161.4472 79.5027 86.2004 -37.2895 -156.3396 -158.606 -39.3281 79.4512 83.7651 -156.9571 -38.1777 0.3783 119.8396 -119.1853 -118.7486 0.7127 121.6878 120.4004 -120.1383 0.8368 -35.8512 72.3502 -153.2682 75.2037 -176.5949 -42.2133 -156.2562 -48.0548 86.3268 -24.0915 92.3999 -146.6863 -133.952 -17.4605 103.4533 97.3445 -146.164 -25.2502 35.2166 -72.8811 152.7928 -76.4448 175.4575 41.1313 155.4431 47.3454 -86.9807 22.7746 144.9419 -94.2097 132.9335 -104.8993 15.9492 -98.8987 23.2686 144.117 35.0893 -82.966 155.9496 -72.8915 169.0531 47.9688 152.8672 34.8118 -86.2725 -35.5178 -156.4482 82.4797 72.5547 -48.3758 -169.4479 -153.2388 85.8308 -35.2414 0.26 120.775 -117.3906 117.9963 -121.4888 0.3457 -120.1446 0.3704 122.2049 -169.1506 65.5952 -56.9487 71.8273 -53.4269 -175.9708 -43.7909 -169.045 68.4111 59.8599 -60.5308 -179.2777 -176.2133 63.396 -55.3509 -53.9568 -174.3474</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.541886"
                                 y3="-1.109103"
                                 z3="0.664334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.158059"
                                 y3="0.510609"
                                 z3="-1.268378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.055486"
                                 y3="-0.279193"
                                 z3="0.555974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.165178"
                                 y3="0.765813"
                                 z3="0.342805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.968332"
                                 y3="-0.240212"
                                 z3="-0.848118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.557006"
                                 y3="0.340031"
                                 z3="0.891079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.27881"
                                 y3="-1.074819"
                                 z3="-0.778779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.001598"
                                 y3="0.480037"
                                 z3="1.311048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.303707"
                                 y3="-1.040767"
                                 z3="-0.499326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.655516"
                                 y3="0.794954"
                                 z3="-0.109573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.460861"
                                 y3="-0.201476"
                                 z3="-1.28367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.090665"
                                 y3="0.627299"
                                 z3="-0.030958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.366487"
                                 y3="-0.206475"
                                 z3="-0.303184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.171299"
                                 y3="-0.487946"
                                 z3="0.957152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.158908"
                                 y3="1.815947"
                                 z3="0.006446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.861457"
                                 y3="0.276655"
                                 z3="-1.816775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.750603"
                                 y3="0.50446"
                                 z3="1.952489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.236148"
                                 y3="-2.10749"
                                 z3="-1.129455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.32607"
                                 y3="-0.190999"
                                 z3="2.137961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.400423"
                                 y3="1.397541"
                                 z3="1.775246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.926874"
                                 y3="-1.245668"
                                 z3="-1.387279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.042775"
                                 y3="-2.023251"
                                 z3="-0.044948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.656447"
                                 y3="0.694922"
                                 z3="0.337535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.542483"
                                 y3="1.840823"
                                 z3="-0.422891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.243817"
                                 y3="0.304617"
                                 z3="-2.233252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.360961"
                                 y3="-0.815607"
                                 z3="-1.440116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.318077"
                                 y3="1.443898"
                                 z3="0.684355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.774279"
                                 y3="1.121157"
                                 z3="-0.974791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.129677"
                                 y3="-1.144553"
                                 z3="-0.857232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.068185"
                                 y3="-1.076518"
                                 z3="0.731911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.491726"
                                 y3="0.424755"
                                 z3="1.467844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.562802"
                                 y3="-1.061304"
                                 z3="1.673178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.606561"
                                 y3="1.275061"
                                 z3="-0.867032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H19NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">178.12319999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19NO2/c1-7(13)4-12-5-8-9(6-12)11-3-2-10(8)14-11/h7-11,13H,2-6H2,1H3">
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="178">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="178">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="178">1.13245 0.85928 0.95098 0.91426 1.33830 1.04046 1.02150 0.48606 0.25730 0.23480 1.13228 0.85956 0.94160 0.89287 1.21061 1.10525 1.15128 0.41824 0.30653 0.41959 1.15954 0.83072 0.84343 0.76143 0.96464 1.00567 1.00051 0.15506 0.18461 0.17423 1.17436 0.81402 0.72886 0.55367 0.86696 0.90571 0.84479 0.03256 0.21435 -0.00432 1.17436 0.81402 0.72860 0.55515 0.86728 0.85164 0.89910 0.02906 0.00680 0.20687 1.17449 0.81393 0.74708 0.56908 0.89202 0.69994 0.94670 0.06813 0.03694 0.23104 1.17449 0.81393 0.74715 0.57032 0.88447 0.94201 0.71202 0.06877 0.22559 0.04085 1.17435 0.81409 0.73223 0.65958 0.83679 0.90501 0.88756 0.14076 0.19638 0.14947 1.17435 0.81408 0.73178 0.67227 0.86861 0.89613 0.86662 0.13964 0.16861 0.16218 1.17430 0.81419 0.72826 0.61269 0.90577 0.90483 0.85397 0.18547 0.16745 0.11325 1.17430 0.81419 0.72829 0.61270 0.89549 0.87433 0.89473 0.16972 0.14598 0.15137 1.17438 0.81410 0.73666 0.63219 0.83849 0.85839 0.92485 0.05805 0.14017 0.16209 1.17448 0.81404 0.75086 0.51305 0.83185 0.87487 0.82978 0.03236 0.14306 0.11072 1.17421 0.81433 0.72858 0.66876 0.91483 0.92207 0.89449 0.22083 0.21713 0.17055 0.51936 0.23613 0.51896 0.23566 0.52231 0.22311 0.52219 0.22219 0.51240 0.25000 0.51787 0.27030 0.51677 0.26354 0.51247 0.24521 0.51623 0.24553 0.51707 0.27725 0.51698 0.27647 0.51618 0.24537 0.51628 0.29936 0.51432 0.27186 0.51582 0.26221 0.51272 0.25299 0.51513 0.28864 0.50664 0.24299 0.49813 0.17552</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9619 2.5934 -0.0609</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7667</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.0409 -82.9989 -88.2428</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4284 -9.5689 5.0215</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.9467 3.0953 -2.1486 -0.4284 -9.5689 5.0215</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.2218 18.6603 15.3498 -19.4503 35.6309 26.5139 17.0745 6.9244 -4.7805 4.9913</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3801.5972 -382.5718 -520.7305 -65.2414 -89.2283 -0.1030 -14.3095 35.2970 -17.5219 -665.3193 -801.6837 -151.1549 16.9680 10.8206 11.6778</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="2.601217"
                                 y3="-1.090692"
                                 z3="0.716259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.194433"
                                 y3="0.759982"
                                 z3="-1.279198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.078757"
                                 y3="-0.304118"
                                 z3="0.604684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.133353"
                                 y3="0.74214"
                                 z3="0.369781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.941191"
                                 y3="-0.312084"
                                 z3="-0.795886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.564011"
                                 y3="0.400947"
                                 z3="0.86918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.292342"
                                 y3="-1.07761"
                                 z3="-0.751572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.008975"
                                 y3="0.389043"
                                 z3="1.379031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.303264"
                                 y3="-1.153529"
                                 z3="-0.349629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.623272"
                                 y3="0.868639"
                                 z3="-0.168463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.432999"
                                 y3="-0.187297"
                                 z3="-1.320418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.04261"
                                 y3="0.609125"
                                 z3="-0.067217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.380784"
                                 y3="-0.100875"
                                 z3="-0.389166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.153674"
                                 y3="-0.51284"
                                 z3="0.870846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.056494"
                                 y3="1.784918"
                                 z3="0.014855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.776175"
                                 y3="0.166237"
                                 z3="-1.777132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.775401"
                                 y3="0.646508"
                                 z3="1.920221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.266239"
                                 y3="-2.117187"
                                 z3="-1.109545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.389208"
                                 y3="-0.322329"
                                 z3="2.127857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.416175"
                                 y3="1.266589"
                                 z3="1.909314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.935103"
                                 y3="-1.470817"
                                 z3="-1.196378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.043293"
                                 y3="-2.056075"
                                 z3="0.188158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.637931"
                                 y3="0.809513"
                                 z3="0.259294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.447712"
                                 y3="1.905794"
                                 z3="-0.504736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.160259"
                                 y3="0.275535"
                                 z3="-2.285235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.350274"
                                 y3="-0.781405"
                                 z3="-1.467467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.250243"
                                 y3="1.454635"
                                 z3="0.619943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.655777"
                                 y3="1.044711"
                                 z3="-1.019128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.182207"
                                 y3="-0.989379"
                                 z3="-1.014651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.066501"
                                 y3="-1.074218"
                                 z3="0.606354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.449561"
                                 y3="0.379189"
                                 z3="1.459872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.508676"
                                 y3="-1.14039"
                                 z3="1.510108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.568826"
                                 y3="1.500538"
                                 z3="-0.736335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H19NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">178.12319999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19NO2/c1-7(13)4-12-5-8-9(6-12)11-3-2-10(8)14-11/h7-11,13H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,8,9,13,4,5,6,7,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/rA:33OONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s3s4;s3s5;s6;s7s10;s3;s2s12;s13;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 7.320363 0.000000 3.764752 3.793252 0.000000 2.373593 5.577164 2.458306 0.000000 2.376658 5.268544 2.458018 1.583380 0.000000 1.499919 7.100775 3.719790 1.553253 2.431956 0.000000 1.500035 6.762647 3.715109 2.431497 1.553578 2.210606 0.000000 3.072781 4.972106 1.491482 1.564665 2.474805 2.623042 3.462167 0.000000 3.094523 4.434729 1.494524 2.484950 1.567113 3.481833 2.627640 2.335465 0.000000 2.380400 7.896965 4.907361 2.550569 2.996886 1.554822 2.428843 3.977181 4.420370 0.000000 2.378242 7.686140 4.906690 3.001498 2.549473 2.428067 1.554780 4.412071 3.979408 1.574232 0.000000 5.006830 2.474267 1.488112 3.208645 3.206658 4.705438 4.701620 2.505144 2.492395 5.672726 5.673367 0.000000 6.163282 1.481639 2.515626 4.654472 4.346205 6.097201 5.767990 3.838703 3.252811 7.074282 6.877669 1.548696 0.000000 6.781325 2.498885 3.093464 5.456986 5.364322 6.779551 6.671007 4.272022 4.089707 7.966777 7.903494 2.568143 1.534505 0.000000 3.338753 5.504299 3.044876 1.104204 2.251225 2.217624 3.210732 2.223661 3.258260 2.731579 3.364574 3.315671 4.838273 5.758322 0.000000 3.335813 5.030648 3.055333 2.251328 1.104022 3.202252 2.213073 3.259980 2.223676 3.344719 2.718876 3.326486 4.390684 5.637051 2.431034 0.000000 2.120785 7.669925 4.181969 2.260383 3.414742 1.099851 3.216273 2.848144 4.227355 2.265133 3.410191 5.211961 6.617436 7.103334 2.807319 4.230601 0.000000 2.121194 7.074402 4.173104 3.412856 2.261091 3.216368 1.099793 4.201285 2.847534 3.412086 2.265010 5.204364 6.039315 6.907327 4.237238 2.807131 4.132401 0.000000 2.734223 5.812847 2.115493 2.185790 2.975411 2.614797 3.533197 1.106951 2.703396 4.141335 4.601466 3.405834 4.538424 4.717431 3.057865 3.954413 2.583732 4.150366 0.000000 4.010587 4.969758 2.146670 2.246385 3.413613 3.273029 4.462247 1.103222 3.312483 4.559895 5.230782 2.642769 3.992728 4.267749 2.454871 4.027698 3.251272 5.268661 1.794732 0.000000 4.038346 3.950514 2.150733 3.410065 2.241325 4.473683 3.281595 3.309007 1.103122 5.225749 4.554462 2.612994 2.917137 3.943392 4.004168 2.438379 5.288109 3.267097 3.758107 4.172290 0.000000 2.784570 5.295435 2.121755 3.008525 2.194554 3.585355 2.626539 2.720204 1.106303 4.636527 4.154303 3.394039 3.985024 4.523513 3.976159 3.055839 4.215259 2.574734 2.624494 3.770090 1.793524 0.000000 2.822729 8.965494 5.834381 3.506967 4.004657 2.200007 3.175669 4.798369 5.351610 1.102726 2.222832 6.691517 8.096240 8.911506 3.719927 4.412935 2.500854 4.008019 4.777472 5.336241 6.194966 5.415474 0.000000 3.344593 7.766277 5.157853 2.734068 3.359523 2.221066 3.208817 4.218744 4.842864 1.104350 2.246459 5.658305 7.118176 8.094634 2.450002 3.432516 2.813933 4.236277 4.609720 4.600635 5.575746 5.269400 1.789467 0.000000 3.344857 7.438972 5.163031 3.372710 2.736370 3.212721 2.221802 4.846006 4.217201 2.246525 1.104297 5.665751 6.820705 8.004749 3.463304 2.440077 4.239292 2.811874 5.245145 5.600652 4.583377 4.611893 2.990530 2.431162 0.000000 2.814874 8.684661 5.830608 4.005652 3.506156 3.169954 2.198937 5.336248 4.800359 2.222294 1.102716 6.690533 7.835503 8.823659 4.430833 3.710539 3.999449 2.501124 5.369092 6.189988 5.337039 4.787062 2.365475 2.993744 1.789414 0.000000 5.479474 2.805201 2.113250 3.466836 3.912943 4.934514 5.378513 2.595185 3.396074 5.955095 6.225767 1.109139 2.171643 2.748993 3.377829 4.070030 5.253655 6.012292 3.521096 2.249810 3.686040 4.215665 6.927712 5.825388 6.253309 7.274887 0.000000 5.068877 2.567778 2.188392 3.130473 2.938532 4.667628 4.490376 2.982118 2.666417 5.350046 5.244450 1.116024 2.164456 3.498208 2.995570 2.694564 5.332324 5.038648 3.994281 3.187729 2.622722 3.736208 6.426542 5.201121 5.038736 6.293516 1.791084 0.000000 6.037740 2.038345 2.741593 4.851687 4.184375 6.204906 5.481576 4.207037 2.959310 7.105125 6.670665 2.179799 1.104583 2.173923 5.169448 4.193520 6.839787 5.564756 4.803678 4.614097 2.305273 3.603948 8.124870 7.252438 6.590999 7.548944 3.084422 2.543134 0.000000 7.668524 2.771299 4.061423 6.464775 6.216067 7.776240 7.483084 5.321347 4.858871 8.937963 8.760170 3.525799 2.186344 1.103791 6.783480 6.430909 8.135267 7.602708 5.713587 5.366807 4.524996 5.220050 9.891658 9.088829 8.823985 9.646871 3.785049 4.331869 2.487051 0.000000 7.240648 2.777156 3.544090 5.699909 5.884429 7.038437 7.243342 4.441333 4.776536 8.249949 8.377688 2.859770 2.188992 1.109151 5.863513 6.150761 7.244546 7.611554 4.934777 4.154237 4.778033 5.266261 9.176551 8.279923 8.482095 9.346303 2.588255 3.793888 3.098779 1.794854 0.000000 6.161450 3.444112 2.724638 5.137383 5.079864 6.297940 6.226633 3.821552 3.705869 7.597268 7.556925 2.774547 2.168915 1.103855 5.624410 5.556363 6.546054 6.416102 4.030427 3.939097 3.749338 3.899040 8.469585 7.856855 7.802831 8.411773 3.018312 3.821641 2.550254 1.802212 1.787990 0.000000 7.761058 0.991611 4.151590 5.857773 5.800813 7.393521 7.329578 5.148052 5.038714 8.236033 8.198728 2.761178 2.023980 2.609421 5.682375 5.606483 7.856483 7.742437 6.009039 4.929372 4.716412 5.897103 9.286182 8.030116 7.977373 9.235375 2.686526 2.962027 2.863540 2.946161 2.468800 3.625594 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8672383 0.3235463 0.3158266</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= 174 174 174 174 175 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7503 NPrTT= 37479 LenC2= 6981 LenP2D= 23554.</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= 178 RedAO= T EigKep= 9.82D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 174 174 174 174 174 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-634.623434640949</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.696361899055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072927258106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.880461944765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184100045709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.884071370875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003609426110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.889821223085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005749852211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.889972977614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151754529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.889988398841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015421227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.890274087411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000285688570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.890274462008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000374597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.890274447344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.890274546100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.890274547756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.890274547919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.890274547917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.890274547954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-634.890274548</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.321269079039e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.426791228883e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.186718274368e+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=129889730.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115804 IEndB=      115804 NGot=   939524096 MDV=   812501947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501947 LenY=   812469822</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=  15931 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">3.78435905e-01 1.02032144e+00 -2.39760549e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000049133 -0.019781897 0.016479386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013093975 0.000216650 -0.029019081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002820716 0.018567796 -0.003374836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004103096 0.005338527 0.002507420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002561922 -0.000840597 -0.005697169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001231348 0.006060676 -0.009584831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001634730 0.009917164 -0.004682688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002093721 -0.015259917 0.009377767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004550721 -0.010936896 0.011523906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005697244 0.006358763 0.006562885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003143847 -0.006080574 -0.008069334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002077916 -0.014208556 0.003316525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005952321 0.004225076 -0.000374639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003884469 -0.013399049 0.005864447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000548750 0.000822404 -0.000456834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000714999 0.000108352 -0.000563686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023292 0.004379912 0.004215358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001521442 -0.003274740 -0.004866101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003790772 0.003626544 -0.003223570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003433369 -0.000785157 -0.001090238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002399858 0.001773510 0.001839589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002844304 0.003092795 -0.003562766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001205576 -0.001148055 0.001218927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001775118 0.004393265 -0.000478300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002240620 0.001500242 -0.003816903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001067522 -0.001589266 0.000757907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000968408 -0.002825736 0.001476033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000587662 -0.001433432 -0.003911017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003186462 0.004247195 0.008715725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004282577 -0.003005321 -0.002583435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001277096 0.009791951 0.001675543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002351412 -0.001132573 0.001584557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006054304 0.011280944 0.008239454</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029019081</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006698577</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">-634.898977247241</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.898986151067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008903825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.898985898215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000252851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.898986257793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000359578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.898986260244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.898986261154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.898986261216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.898986261219</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">-634.898986261</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.317303995982e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.417061190501e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.182055540133e+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=129889730.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115804 IEndB=      115804 NGot=   939524096 MDV=   812501947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501947 LenY=   812469822</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=  15931 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="178">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-18.756704 -18.750739 -13.986574 -9.945485 -9.945338 -9.942645 -9.914804 -9.913288 -9.912935 -9.903964 -9.903853 -9.899556 -9.899318 -9.878313 -0.940068 -0.917223 -0.843586 -0.726035 -0.699077 -0.685133 -0.670825 -0.630955 -0.615988 -0.550725 -0.530961 -0.517216 -0.511147 -0.496934 -0.459177 -0.444045 -0.431530 -0.419512 -0.413219 -0.400509 -0.380249 -0.371232 -0.363770 -0.356811 -0.344747 -0.337947 -0.325491 -0.321032 -0.314045 -0.309784 -0.309204 -0.301023 -0.287116 -0.286760 -0.271124 -0.269429 -0.262476 -0.213556 -0.208002 -0.162630 0.045935 0.050815 0.069322 0.070286 0.093000 0.094104 0.100339 0.106687 0.113545 0.115592 0.122957 0.124151 0.130896 0.133753 0.136014 0.139761 0.149517 0.156242 0.166036 0.176764 0.182234 0.186503 0.193020 0.195015 0.202659 0.214307 0.217091 0.225114 0.227518 0.230005 0.250742 0.253479 0.257288 0.270545 0.274770 0.284186 0.293053 0.302237 0.314079 0.323230 0.329316 0.331365 0.335110 0.346735 0.353388 0.373510 0.375905 0.382733 0.397124 0.408216 0.413012 0.416203 0.432282 0.437586 0.443750 0.454053 0.454775 0.458866 0.476008 0.485762 0.518550 0.530500 0.556346 0.570793 0.598338 0.615096 0.636604 0.671214 0.706248 0.736371 0.776977 0.791234 0.825926 0.838784 0.864123 0.869096 0.884926 0.892646 0.912616 0.925197 0.960782 0.971252 0.986634 0.999925 1.022328 1.045374 1.047017 1.060031 1.068902 1.077891 1.096864 1.102398 1.105193 1.135573 1.147368 1.164022 1.190651 1.196168 1.211742 1.226162 1.239356 1.294710 1.336895 1.382279 1.440469 1.490681 1.524622 1.570075 1.664312 1.727028 22.436327 22.493826 22.552603 22.559105 22.610951 22.632806 22.644800 22.655330 22.677814 22.680660 22.700651 31.541010 41.503294 41.536187</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="178">29.118197 29.118873 22.049373 15.958557 15.958589 15.960399 15.957433 15.957102 15.957008 15.957793 15.956836 15.957777 15.957306 15.956445 2.230367 2.510969 1.697307 1.708219 1.498727 1.475795 1.574979 1.496321 1.441695 1.522092 1.451702 1.570835 1.310450 1.445223 1.065169 1.034244 1.287121 1.288881 1.137912 1.205614 1.261179 1.231130 1.468316 1.172692 1.314223 1.371788 1.357626 1.305512 1.332317 1.257821 1.278883 1.339522 1.303494 1.390979 1.977400 1.450835 1.910954 2.258136 2.302899 1.804180 1.527336 1.499358 1.454504 1.466814 1.341598 1.475018 1.300486 1.178130 1.248865 1.277700 1.198025 1.216271 1.298441 1.375840 1.518794 1.641395 1.436772 1.308879 1.353242 1.354429 1.280351 1.351206 1.371424 1.285941 1.484357 1.568406 1.497087 1.458762 1.280276 1.527482 1.342560 1.348538 1.357282 1.724980 1.754225 1.361372 1.593937 1.386195 1.553939 1.545248 2.022741 1.801622 1.427331 1.982197 1.853655 1.821903 1.641414 2.016698 1.972758 2.010695 2.397263 2.183488 2.293260 2.434672 2.227811 2.276469 2.475919 2.096274 2.133870 2.032768 1.864206 1.942867 1.823197 1.691073 1.789708 2.040020 1.920810 2.285484 2.362628 2.437822 2.063553 2.445553 2.562008 2.644671 2.795372 2.934183 2.787370 2.946809 2.915300 2.868996 2.820352 2.976347 2.966641 2.914184 3.030156 3.073681 2.796341 3.010163 2.723601 2.879709 2.721341 2.622210 2.679298 2.687726 2.684194 2.699982 2.785295 2.799841 2.803514 2.864792 2.791470 2.842555 2.925998 2.842421 2.996455 3.035054 3.934411 3.127619 4.809731 5.277409 57.419213 57.413459 57.416049 57.409964 57.397906 57.395579 57.404022 57.376729 57.373708 57.388508 57.383190 80.072681 105.850515 105.845654</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.317303995982D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1343.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 06:21:51 2018</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="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="178">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="178">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">1.13253 0.85921 0.95569 0.92875 1.33524 1.01766 1.01513 0.48803 0.26404 0.25719 1.13238 0.85946 0.94778 0.91208 1.21511 1.08179 1.13245 0.44103 0.30674 0.41288 1.15947 0.83081 0.83820 0.74921 0.98525 0.99545 1.00969 0.17032 0.15836 0.17041 1.17439 0.81403 0.72772 0.55842 0.86091 0.90128 0.84344 0.02436 0.21869 0.01015 1.17438 0.81403 0.72731 0.56024 0.86122 0.84709 0.89736 0.02855 0.01614 0.21184 1.17452 0.81392 0.74440 0.58578 0.89073 0.69246 0.94105 0.06908 0.03970 0.22357 1.17452 0.81392 0.74466 0.58697 0.88005 0.93853 0.70538 0.06807 0.22241 0.04374 1.17436 0.81409 0.73262 0.66181 0.83222 0.91133 0.88306 0.14672 0.20848 0.13726 1.17435 0.81408 0.73170 0.67507 0.86456 0.88668 0.87705 0.14285 0.14851 0.17533 1.17432 0.81421 0.72756 0.62025 0.90557 0.89681 0.84928 0.18324 0.16565 0.11264 1.17432 0.81421 0.72767 0.61974 0.89598 0.86585 0.88978 0.17009 0.13853 0.15485 1.17437 0.81413 0.73574 0.62444 0.84812 0.85773 0.91904 0.05242 0.14084 0.15955 1.17450 0.81404 0.74723 0.52644 0.82630 0.84906 0.84884 0.03610 0.13749 0.12811 1.17424 0.81436 0.72723 0.67629 0.91393 0.91534 0.88492 0.21715 0.21392 0.16165 0.51838 0.23676 0.51833 0.23614 0.51907 0.23395 0.51901 0.23284 0.51404 0.24819 0.51759 0.26244 0.51754 0.26558 0.51439 0.24340 0.51498 0.24954 0.51390 0.28102 0.51384 0.28024 0.51495 0.24913 0.51552 0.30231 0.51318 0.27194 0.52005 0.26271 0.50978 0.26004 0.50943 0.30297 0.50427 0.24291 0.49103 0.18509</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="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.253486 -0.441700 -0.067149 -0.133397 -0.138157 -0.175197 -0.178259 -0.501960 -0.490167 -0.449538 -0.451012 -0.326379 -0.088107 -0.699013 0.244862 0.245527 0.246980 0.248154 0.237766 0.219968 0.216882 0.242213 0.235480 0.205076 0.205918 0.235918 0.182168 0.214879 0.217243 0.230181 0.187606 0.252823 0.323877</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">4.38587133e-01 8.83841469e-01 -1.06006336e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1148 2.2465 -0.0027</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5079</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.5155 -82.8661 -88.8107</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.9899 -10.4230 6.0401</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.4514 4.1980 -1.7465 0.9899 -10.4230 6.0401</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.9529 17.0773 13.6714 -19.2391 30.8740 27.9984 18.4858 4.7244 -3.5750 0.9258</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3864.6287 -403.9744 -522.8949 -19.3541 -128.2300 7.2803 -4.6354 21.2452 -1.6772 -664.8929 -812.3399 -157.0828 45.4411 3.6503 25.0039</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">-634.8989863</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.614E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.564E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.8225741,3.1210878,-1.2985137,0.7359401,-7.7492226,4.4906455</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H19N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4385871 0.8838415 -0.0010601</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="2.60121735"
                        y3="-1.09069163"
                        z3="0.71625898">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002959 0.000021328 -0.000026456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000023068 -0.000058404 -0.000024971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000044035 -0.000065207 0.000059617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000093210 0.000003555 0.000024138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000036682 -0.000023822 -0.000005286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000035823 -0.000033321 -0.000005069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000028803 -0.000001419 0.000030365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000094034 0.000047988 -0.000000559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000070217 -0.000017800 -0.000040686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001160 -0.000003209 -0.000013194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008933 -0.000010498 0.000006686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000022083 0.000071255 -0.000031958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000024331 0.000025856 -0.000013703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000009944 -0.000008673 0.000013818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000018520 0.000002168 -0.000000989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002897 -0.000011536 -0.000000872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001105 0.000022181 -0.000000841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000010452 -0.000004690 -0.000012395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000021166 0.000015134 -0.000020284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007997 0.000018831 0.000006420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005471 -0.000015895 -0.000001980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009782 0.000021606 0.000001300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006346 -0.000001957 -0.000001303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004326 0.000002193 -0.000006079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000012857 -0.000010298 -0.000011182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000009163 -0.000002798 -0.000002513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000011804 -0.000014373 0.000008379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000009372 -0.000010387 0.000000014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003712 0.000003248 0.000012407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000693 0.000001081 0.000014750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004845 0.000008201 0.000005286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001796 -0.000003637 0.000010584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005205 0.000033299 0.000026555</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.1944334"
                        y3="0.75998203"
                        z3="-1.2791977"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.07875737"
                        y3="-0.30411835"
                        z3="0.60468446"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.1333529"
                        y3="0.74213978"
                        z3="0.36978068"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.94119083"
                        y3="-0.31208374"
                        z3="-0.79588642"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.56401146"
                        y3="0.40094739"
                        z3="0.86918048"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.2923421"
                        y3="-1.07761043"
                        z3="-0.75157231"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.00897514"
                        y3="0.38904263"
                        z3="1.37903124"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.30326363"
                        y3="-1.15352902"
                        z3="-0.34962886"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.62327174"
                        y3="0.8686395"
                        z3="-0.16846291"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.43299853"
                        y3="-0.18729681"
                        z3="-1.32041762"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.04261046"
                        y3="0.6091247"
                        z3="-0.06721747"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.38078413"
                        y3="-0.10087479"
                        z3="-0.38916625"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.15367424"
                        y3="-0.51284034"
                        z3="0.87084648"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.05649382"
                        y3="1.78491828"
                        z3="0.01485488"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.77617475"
                        y3="0.16623665"
                        z3="-1.77713219"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.77540065"
                        y3="0.64650814"
                        z3="1.92022109"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.26623872"
                        y3="-2.11718671"
                        z3="-1.10954537"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.38920846"
                        y3="-0.32232882"
                        z3="2.12785748"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.4161747"
                        y3="1.26658889"
                        z3="1.90931359"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.93510298"
                        y3="-1.47081726"
                        z3="-1.19637843"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.04329295"
                        y3="-2.05607486"
                        z3="0.1881582"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.63793123"
                        y3="0.80951336"
                        z3="0.25929395"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.44771221"
                        y3="1.90579353"
                        z3="-0.50473593"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.16025939"
                        y3="0.27553535"
                        z3="-2.28523458"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.3502735"
                        y3="-0.78140534"
                        z3="-1.46746674"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.25024334"
                        y3="1.45463534"
                        z3="0.61994266"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.65577689"
                        y3="1.04471082"
                        z3="-1.01912829"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.18220666"
                        y3="-0.98937916"
                        z3="-1.01465134"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.06650115"
                        y3="-1.07421819"
                        z3="0.6063537"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.44956102"
                        y3="0.37918905"
                        z3="1.45987162"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.50867645"
                        y3="-1.14039043"
                        z3="1.51010821"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.56882605"
                        y3="1.50053843"
                        z3="-0.73633527"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.12319999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H19NO2/c1-7(13)4-12-5-8-9(6-12)11-3-2-10(8)14-11/h7-11,13H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,8,9,13,4,5,6,7,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/rA:33OONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s3s4;s3s5;s6;s7s10;s3;s2s12;s13;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s2;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230568</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H19NO2)]</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="2.60122"
                        y3="-1.09069"
                        z3="0.71626"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.19443"
                        y3="0.75998"
                        z3="-1.2792"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.07876"
                        y3="-0.30412"
                        z3="0.60468"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.13335"
                        y3="0.74214"
                        z3="0.36978"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.94119"
                        y3="-0.31208"
                        z3="-0.79589"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.56401"
                        y3="0.40095"
                        z3="0.86918"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.29234"
                        y3="-1.07761"
                        z3="-0.75157"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.00898"
                        y3="0.38904"
                        z3="1.37903"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.30326"
                        y3="-1.15353"
                        z3="-0.34963"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.62327"
                        y3="0.86864"
                        z3="-0.16846"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.4330"
                        y3="-0.1873"
                        z3="-1.32042"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.04261"
                        y3="0.60913"
                        z3="-0.06722"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.38078"
                        y3="-0.10088"
                        z3="-0.38917"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.15367"
                        y3="-0.51284"
                        z3="0.87085"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.05649"
                        y3="1.78492"
                        z3="0.01486"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.77618"
                        y3="0.16624"
                        z3="-1.77713"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.7754"
                        y3="0.64651"
                        z3="1.92022"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.26624"
                        y3="-2.11719"
                        z3="-1.10955"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.38921"
                        y3="-0.32233"
                        z3="2.12786"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.41618"
                        y3="1.26659"
                        z3="1.90931"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.9351"
                        y3="-1.47082"
                        z3="-1.19638"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.04329"
                        y3="-2.05607"
                        z3="0.18816"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.63793"
                        y3="0.80951"
                        z3="0.25929"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.44771"
                        y3="1.90579"
                        z3="-0.50474"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.16026"
                        y3="0.27554"
                        z3="-2.28524"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.35027"
                        y3="-0.78141"
                        z3="-1.46747"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.25024"
                        y3="1.45464"
                        z3="0.61994"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.65578"
                        y3="1.04471"
                        z3="-1.01913"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.18221"
                        y3="-0.98938"
                        z3="-1.01465"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.0665"
                        y3="-1.07422"
                        z3="0.60635"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.44956"
                        y3="0.37919"
                        z3="1.45987"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.50868"
                        y3="-1.14039"
                        z3="1.51011"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.56883"
                        y3="1.50054"
                        z3="-0.73634"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <formula concise="C11H19NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.12319999999994</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/C11H19NO2/c1-7(13)4-12-5-8-9(6-12)11-3-2-10(8)14-11/h7-11,13H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,8,9,13,4,5,6,7,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/rA:33OONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s3s4;s3s5;s6;s7s10;s3;s2s12;s13;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s2;/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-2221.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=000230568-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000230568</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000457 0.000133 0.098875 0.030081</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.664939e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">968.3763135160</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">412</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.601217"
                                 y3="-1.090692"
                                 z3="0.716259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.194433"
                                 y3="0.759982"
                                 z3="-1.279198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.078757"
                                 y3="-0.304118"
                                 z3="0.604684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.133353"
                                 y3="0.74214"
                                 z3="0.369781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.941191"
                                 y3="-0.312084"
                                 z3="-0.795886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.564011"
                                 y3="0.400947"
                                 z3="0.86918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.292342"
                                 y3="-1.07761"
                                 z3="-0.751572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.008975"
                                 y3="0.389043"
                                 z3="1.379031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.303264"
                                 y3="-1.153529"
                                 z3="-0.349629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.623272"
                                 y3="0.868639"
                                 z3="-0.168463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.432999"
                                 y3="-0.187297"
                                 z3="-1.320418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.04261"
                                 y3="0.609125"
                                 z3="-0.067217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.380784"
                                 y3="-0.100875"
                                 z3="-0.389166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.153674"
                                 y3="-0.51284"
                                 z3="0.870846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.056494"
                                 y3="1.784918"
                                 z3="0.014855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.776175"
                                 y3="0.166237"
                                 z3="-1.777132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.775401"
                                 y3="0.646508"
                                 z3="1.920221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.266239"
                                 y3="-2.117187"
                                 z3="-1.109545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.389208"
                                 y3="-0.322329"
                                 z3="2.127857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.416175"
                                 y3="1.266589"
                                 z3="1.909314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.935103"
                                 y3="-1.470817"
                                 z3="-1.196378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.043293"
                                 y3="-2.056075"
                                 z3="0.188158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.637931"
                                 y3="0.809513"
                                 z3="0.259294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.447712"
                                 y3="1.905794"
                                 z3="-0.504736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.160259"
                                 y3="0.275535"
                                 z3="-2.285235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.350274"
                                 y3="-0.781405"
                                 z3="-1.467467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.250243"
                                 y3="1.454635"
                                 z3="0.619943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.655777"
                                 y3="1.044711"
                                 z3="-1.019128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.182207"
                                 y3="-0.989379"
                                 z3="-1.014651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.066501"
                                 y3="-1.074218"
                                 z3="0.606354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.449561"
                                 y3="0.379189"
                                 z3="1.459872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.508676"
                                 y3="-1.14039"
                                 z3="1.510108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.568826"
                                 y3="1.500538"
                                 z3="-0.736335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H19NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">178.12319999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19NO2/c1-7(13)4-12-5-8-9(6-12)11-3-2-10(8)14-11/h7-11,13H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,8,9,13,4,5,6,7,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/rA:33OONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s3s4;s3s5;s6;s7s10;s3;s2s12;s13;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 7.320362 0.000000 3.764752 3.793252 0.000000 2.373593 5.577164 2.458305 0.000000 2.376657 5.268543 2.458017 1.583381 0.000000 1.499919 7.100775 3.719789 1.553253 2.431955 0.000000 1.500034 6.762646 3.715108 2.431497 1.553577 2.210604 0.000000 3.072781 4.972106 1.491482 1.564665 2.474805 2.623041 3.462167 0.000000 3.094523 4.434729 1.494524 2.484951 1.567113 3.481832 2.627640 2.335466 0.000000 2.380401 7.896965 4.907361 2.550570 2.996886 1.554822 2.428843 3.977181 4.420370 0.000000 2.378242 7.686140 4.906690 3.001499 2.549473 2.428067 1.554780 4.412072 3.979409 1.574232 0.000000 5.006830 2.474267 1.488112 3.208645 3.206658 4.705437 4.701619 2.505143 2.492394 5.672726 5.673367 0.000000 6.163281 1.481640 2.515626 4.654472 4.346205 6.097200 5.767990 3.838702 3.252810 7.074282 6.877670 1.548696 0.000000 6.781325 2.498885 3.093464 5.456986 5.364322 6.779550 6.671006 4.272022 4.089706 7.966777 7.903494 2.568143 1.534505 0.000000 3.338753 5.504298 3.044875 1.104204 2.251225 2.217624 3.210732 2.223661 3.258260 2.731579 3.364575 3.315670 4.838273 5.758321 0.000000 3.335813 5.030648 3.055332 2.251328 1.104022 3.202251 2.213073 3.259980 2.223676 3.344719 2.718876 3.326486 4.390684 5.637051 2.431034 0.000000 2.120785 7.669925 4.181969 2.260383 3.414742 1.099851 3.216272 2.848144 4.227355 2.265133 3.410192 5.211961 6.617436 7.103334 2.807319 4.230601 0.000000 2.121194 7.074402 4.173104 3.412856 2.261091 3.216367 1.099794 4.201285 2.847535 3.412086 2.265010 5.204364 6.039315 6.907327 4.237238 2.807132 4.132401 0.000000 2.734223 5.812847 2.115493 2.185790 2.975410 2.614797 3.533197 1.106951 2.703396 4.141336 4.601467 3.405833 4.538423 4.717430 3.057865 3.954413 2.583733 4.150365 0.000000 4.010587 4.969758 2.146671 2.246385 3.413614 3.273030 4.462247 1.103222 3.312483 4.559896 5.230783 2.642768 3.992728 4.267749 2.454871 4.027699 3.251273 5.268662 1.794732 0.000000 4.038346 3.950513 2.150732 3.410065 2.241324 4.473682 3.281595 3.309006 1.103121 5.225748 4.554462 2.612994 2.917137 3.943391 4.004167 2.438379 5.288109 3.267097 3.758106 4.172290 0.000000 2.784570 5.295435 2.121755 3.008525 2.194554 3.585355 2.626539 2.720204 1.106303 4.636527 4.154304 3.394039 3.985024 4.523513 3.976159 3.055839 4.215259 2.574734 2.624493 3.770091 1.793523 0.000000 2.822729 8.965493 5.834380 3.506966 4.004656 2.200007 3.175669 4.798369 5.351610 1.102726 2.222832 6.691516 8.096240 8.911506 3.719927 4.412935 2.500853 4.008019 4.777472 5.336241 6.194965 5.415474 0.000000 3.344594 7.766277 5.157853 2.734068 3.359524 2.221067 3.208817 4.218744 4.842864 1.104351 2.246460 5.658304 7.118176 8.094633 2.450002 3.432515 2.813933 4.236278 4.609721 4.600635 5.575745 5.269400 1.789468 0.000000 3.344857 7.438971 5.163031 3.372711 2.736370 3.212721 2.221802 4.846006 4.217201 2.246526 1.104297 5.665751 6.820704 8.004748 3.463305 2.440076 4.239292 2.811874 5.245145 5.600653 4.583377 4.611893 2.990531 2.431162 0.000000 2.814874 8.684661 5.830608 4.005652 3.506156 3.169954 2.198938 5.336249 4.800360 2.222294 1.102715 6.690534 7.835503 8.823659 4.430833 3.710539 3.999449 2.501124 5.369092 6.189989 5.337039 4.787062 2.365475 2.993745 1.789414 0.000000 5.479474 2.805201 2.113250 3.466836 3.912942 4.934513 5.378512 2.595185 3.396074 5.955095 6.225768 1.109138 2.171643 2.748992 3.377829 4.070030 5.253655 6.012292 3.521095 2.249810 3.686039 4.215665 6.927712 5.825387 6.253309 7.274887 0.000000 5.068877 2.567778 2.188391 3.130473 2.938532 4.667628 4.490376 2.982117 2.666417 5.350046 5.244450 1.116024 2.164456 3.498208 2.995570 2.694564 5.332324 5.038649 3.994280 3.187729 2.622722 3.736208 6.426542 5.201121 5.038736 6.293517 1.791084 0.000000 6.037740 2.038345 2.741593 4.851687 4.184375 6.204905 5.481577 4.207037 2.959309 7.105126 6.670666 2.179800 1.104583 2.173922 5.169448 4.193520 6.839787 5.564757 4.803677 4.614098 2.305273 3.603948 8.124870 7.252439 6.590999 7.548945 3.084422 2.543134 0.000000 7.668523 2.771299 4.061423 6.464775 6.216067 7.776240 7.483084 5.321347 4.858870 8.937963 8.760170 3.525799 2.186344 1.103791 6.783480 6.430909 8.135267 7.602708 5.713586 5.366807 4.524995 5.220050 9.891658 9.088829 8.823984 9.646871 3.785048 4.331869 2.487050 0.000000 7.240648 2.777156 3.544090 5.699909 5.884429 7.038436 7.243342 4.441333 4.776536 8.249950 8.377689 2.859770 2.188992 1.109151 5.863513 6.150761 7.244547 7.611555 4.934776 4.154236 4.778033 5.266261 9.176550 8.279923 8.482095 9.346303 2.588255 3.793888 3.098779 1.794854 0.000000 6.161449 3.444112 2.724638 5.137382 5.079864 6.297939 6.226632 3.821551 3.705868 7.597268 7.556925 2.774546 2.168914 1.103856 5.624410 5.556363 6.546054 6.416101 4.030426 3.939096 3.749337 3.899040 8.469585 7.856855 7.802831 8.411773 3.018311 3.821640 2.550254 1.802212 1.787990 0.000000 7.761058 0.991612 4.151590 5.857773 5.800813 7.393520 7.329577 5.148052 5.038713 8.236033 8.198728 2.761178 2.023980 2.609420 5.682375 5.606483 7.856483 7.742437 6.009038 4.929371 4.716411 5.897103 9.286182 8.030115 7.977373 9.235376 2.686526 2.962027 2.863540 2.946161 2.468800 3.625593 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H19NO2</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="2.609146"
                                 y3="0.672563"
                                 z3="1.041038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.21075"
                                 y3="-1.225975"
                                 z3="-0.822368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.08953"
                                 y3="0.586822"
                                 z3="0.344041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.095528"
                                 y3="0.490479"
                                 z3="-0.778235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.946372"
                                 y3="-0.777832"
                                 z3="0.157838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.529013"
                                 y3="0.973927"
                                 z3="-0.426108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.317494"
                                 y3="-0.790888"
                                 z3="0.888221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.048544"
                                 y3="1.44239"
                                 z3="-0.295389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.279626"
                                 y3="-0.436534"
                                 z3="1.072326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.587234"
                                 y3="0.004063"
                                 z3="-1.023608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.43985"
                                 y3="-1.250751"
                                 z3="-0.084499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.070142"
                                 y3="-0.003983"
                                 z3="-0.606656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.384311"
                                 y3="-0.415097"
                                 z3="0.10215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.160469"
                                 y3="0.785764"
                                 z3="0.65912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.994172"
                                 y3="0.240968"
                                 z3="-1.849093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.779905"
                                 y3="-1.708394"
                                 z3="-0.412431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.721046"
                                 y3="2.047286"
                                 z3="-0.569969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.324319"
                                 y3="-1.251779"
                                 z3="1.88676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.360173"
                                 y3="2.121735"
                                 z3="0.477127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.486058"
                                 y3="2.052106"
                                 z3="-1.104047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.892369"
                                 y3="-1.319996"
                                 z3="1.319141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.085267"
                                 y3="0.012912"
                                 z3="2.015065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.597982"
                                 y3="0.438488"
                                 z3="-0.948319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.387154"
                                 y3="-0.228896"
                                 z3="-2.084404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.165939"
                                 y3="-2.168097"
                                 z3="-0.634882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.37484"
                                 y3="-1.443305"
                                 z3="0.467497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.30916"
                                 y3="0.761497"
                                 z3="-1.37288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.68418"
                                 y3="-0.901597"
                                 z3="-1.145944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.153893"
                                 y3="-1.123669"
                                 z3="0.917586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.054264"
                                 y3="0.452943"
                                 z3="1.214743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.487817"
                                 y3="1.456999"
                                 z3="-0.160943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.506057"
                                 y3="1.36813"
                                 z3="1.330754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.611844"
                                 y3="-0.617019"
                                 z3="-1.494373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H19NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">178.12319999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19NO2/c1-7(13)4-12-5-8-9(6-12)11-3-2-10(8)14-11/h7-11,13H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,8,9,13,4,5,6,7,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/rA:33OONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s3s4;s3s5;s6;s7s10;s3;s2s12;s13;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8672386 0.3235464 0.3158266</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= 7503 NPrTT= 37479 LenC2= 6981 LenP2D= 23554.</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= 178 RedAO= T EigKep= 9.82D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 175 175 175 175 175 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-634.644631598312</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.713839718797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069208120485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.887340135345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173500416547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.890957404786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003617269441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.898331323901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007373919115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.898523436937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000192113036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.898541988607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018551670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.898543897181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001908575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.898900798358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000356901177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.898901223701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000425343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.898901174193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000049508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.898901290021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.898901290973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.898901291081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.898901291114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.898901291114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-634.898901291</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.317306985429e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.417061581270e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.182055667920e+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=129890030.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116104 IEndB=      116104 NGot=   939524096 MDV=   812501647</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501647 LenY=   812469522</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523584 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=129783565.</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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 6.70D-15 1.00D-09 XBig12= 1.10D+02 1.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 6.70D-15 1.00D-09 XBig12= 1.23D+01 4.36D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 6.70D-15 1.00D-09 XBig12= 2.09D-02 1.32D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 6.70D-15 1.00D-09 XBig12= 6.45D-06 2.37D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 6.70D-15 1.00D-09 XBig12= 3.60D-10 1.52D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.70D-15 1.00D-09 XBig12= 2.38D-14 1.52D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.10D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 447 with 102 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 123.22 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">148.660 -1.991 112.116 -0.187 -3.974 108.878</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">196.055 4.399 196.791 7.349 -4.129 194.484</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">PT1824.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 06:29:37 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.75670 -18.75074 -13.98656 -9.94548 -9.94534 -9.94265 -9.91481 -9.91329 -9.91294 -9.90394 -9.90384 -9.89956 -9.89931 -9.87831 -0.94007 -0.91723 -0.84358 -0.72603 -0.69907 -0.68513 -0.67082 -0.63095 -0.61599 -0.55073 -0.53096 -0.51721 -0.51115 -0.49693 -0.45918 -0.44404 -0.43153 -0.41951 -0.41322 -0.40051 -0.38025 -0.37123 -0.36377 -0.35681 -0.34475 -0.33795 -0.32549 -0.32103 -0.31404 -0.30978 -0.30920 -0.30103 -0.28711 -0.28676 -0.27112 -0.26943 -0.26248 -0.21356 -0.20800 -0.16263</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">0.04593 0.05082 0.06933 0.07029 0.09300 0.09410 0.10034 0.10668 0.11356 0.11559 0.12297 0.12415 0.13090 0.13375 0.13601 0.13976 0.14951 0.15625 0.16604 0.17677 0.18224 0.18650 0.19302 0.19500 0.20266 0.21431 0.21709 0.22511 0.22752 0.23001 0.25075 0.25349 0.25728 0.27055 0.27477 0.28418 0.29306 0.30224 0.31408 0.32323 0.32931 0.33137 0.33512 0.34673 0.35338 0.37351 0.37591 0.38273 0.39712 0.40822 0.41301 0.41620 0.43228 0.43758 0.44376 0.45405 0.45477 0.45886 0.47602 0.48577 0.51856 0.53051 0.55635 0.57079 0.59834 0.61509 0.63661 0.67121 0.70628 0.73640 0.77696 0.79122 0.82596 0.83879 0.86414 0.86909 0.88491 0.89266 0.91262 0.92520 0.96078 0.97127 0.98663 0.99992 1.02232 1.04541 1.04703 1.06003 1.06889 1.07790 1.09687 1.10240 1.10520 1.13558 1.14737 1.16404 1.19066 1.19618 1.21173 1.22616 1.23936 1.29470 1.33690 1.38228 1.44048 1.49068 1.52462 1.57008 1.66431 1.72699 22.43633 22.49383 22.55260 22.55911 22.61095 22.63281 22.64480 22.65533 22.67782 22.68067 22.70066 31.54102 41.50329 41.53620</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.253421 -0.441704 -0.067213 -0.132986 -0.137817 -0.175596 -0.178532 -0.502030 -0.490389 -0.449351 -0.450997 -0.326190 -0.088202 -0.698965 0.244807 0.245467 0.247014 0.248171 0.237782 0.219955 0.216889 0.242298 0.235468 0.205049 0.205919 0.235927 0.182108 0.214827 0.217243 0.230163 0.187605 0.252818 0.323883</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.253421 -0.117820 -0.067213 0.111821 0.107650 0.071418 0.069639 -0.044294 -0.031202 -0.008835 -0.009151 0.070746 0.129042 -0.028379</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">4.13804947e-01 9.41138064e-02 -8.90704314e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.48660477e+02 -1.99078579e+00 1.12116407e+02 -1.86835462e-01 -3.97402051e+00 1.08877807e+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">-25.9012 -5.7987 -0.0011 -0.0006 -0.0002 12.1876 40.9674 53.5773 71.7338</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        <array dataType="xsd:double" id="a1.57" size="3">-0.000008189 -0.000005694 -0.000019160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000010850 -0.000006145 0.000000460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000062757 -0.000117604 -0.000024438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000092810 -0.000045243 -0.000114732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000014044 -0.000006970 -0.000001585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000019859 0.000038921 -0.000003397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000062178 0.000085965 0.000040308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">0.000010595 0.000007045 0.000001621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000042586 0.000081812 0.000006331</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.194433"
                        y3="0.759982"
                        z3="-1.279198"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.078757"
                        y3="-0.304118"
                        z3="0.604684"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.133353"
                        y3="0.74214"
                        z3="0.369781"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.941191"
                        y3="-0.312084"
                        z3="-0.795886"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.564011"
                        y3="0.400947"
                        z3="0.86918"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.292342"
                        y3="-1.07761"
                        z3="-0.751572"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.008975"
                        y3="0.389043"
                        z3="1.379031"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.303264"
                        y3="-1.153529"
                        z3="-0.349629"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.623272"
                        y3="0.868639"
                        z3="-0.168463"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.432999"
                        y3="-0.187297"
                        z3="-1.320418"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.04261"
                        y3="0.609125"
                        z3="-0.067217"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.380784"
                        y3="-0.100875"
                        z3="-0.389166"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.153674"
                        y3="-0.51284"
                        z3="0.870846"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.056494"
                        y3="1.784918"
                        z3="0.014855"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.776175"
                        y3="0.166237"
                        z3="-1.777132"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.775401"
                        y3="0.646508"
                        z3="1.920221"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.266239"
                        y3="-2.117187"
                        z3="-1.109545"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.389208"
                        y3="-0.322329"
                        z3="2.127857"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.416175"
                        y3="1.266589"
                        z3="1.909314"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.935103"
                        y3="-1.470817"
                        z3="-1.196378"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.043293"
                        y3="-2.056075"
                        z3="0.188158"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.637931"
                        y3="0.809513"
                        z3="0.259294"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.447712"
                        y3="1.905794"
                        z3="-0.504736"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.160259"
                        y3="0.275535"
                        z3="-2.285235"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.350274"
                        y3="-0.781405"
                        z3="-1.467467"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.250243"
                        y3="1.454635"
                        z3="0.619943"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.655777"
                        y3="1.044711"
                        z3="-1.019128"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.182207"
                        y3="-0.989379"
                        z3="-1.014651"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.066501"
                        y3="-1.074218"
                        z3="0.606354"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.449561"
                        y3="0.379189"
                        z3="1.459872"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.508676"
                        y3="-1.14039"
                        z3="1.510108"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.568826"
                        y3="1.500538"
                        z3="-0.736335"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.12319999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H19NO2/c1-7(13)4-12-5-8-9(6-12)11-3-2-10(8)14-11/h7-11,13H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,8,9,13,4,5,6,7,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/rA:33OONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s3s4;s3s5;s6;s7s10;s3;s2s12;s13;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
